/15H2O/14H2OH3O/water CONF91

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.301319	1.445080	1.174176
H	-1.662853	-0.015042	3.141907
H	0.239899	-0.057368	1.880886
O	1.218435	1.244891	1.277107
H	1.783436	0.918039	0.541923
O	2.139681	4.466222	-0.223575
H	1.387183	4.196827	0.317519
H	1.810077	1.687279	1.896563
H	1.893706	5.333123	-0.566619
O	-2.428079	0.451251	3.549206
H	-2.043700	1.227389	3.969067
O	-0.455587	-0.708160	2.118864
H	-0.011110	-1.566687	2.304716
O	-1.875566	-1.345925	-0.070095
H	-1.363554	-1.026854	0.716246
H	-1.788174	-4.564813	0.280789
O	-0.519034	2.090136	-2.128478
H	-0.780238	2.308668	-1.149919
H	0.487635	2.303587	-2.213278
O	0.548017	-3.225280	2.434187
H	0.166683	-3.560266	3.251644
H	-0.023631	-3.586756	1.728373
O	-1.072245	-3.921473	0.263608
H	-1.490553	-3.045820	0.106524
H	-0.644130	1.057545	-2.257773
O	2.693799	0.359038	-0.837286
H	2.321795	-0.416821	-1.318071
H	3.620026	0.155479	-0.672917
O	-0.858343	-0.362449	-2.415827
H	-1.274914	-0.679614	-1.583426
H	0.015877	-0.814300	-2.435621
O	1.961142	2.605208	-2.229881
H	2.062533	3.313075	-1.555169
H	2.334178	1.806291	-1.799555
O	1.169101	-4.059740	-1.277557
H	0.315404	-4.064789	-0.794683
H	1.831751	-4.166888	-0.587796
O	-1.036070	2.604027	0.279196
H	-0.284714	2.167974	0.722965
H	-1.855818	2.160103	0.609284
O	1.548602	-1.613442	-2.263221
H	1.988292	-1.737152	-3.111378
H	-3.930806	2.152060	1.361447
H	1.416956	-2.525334	-1.891248
H	-3.048036	1.094113	2.059259
H	-2.788115	-1.084679	0.090625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.985242
O1	H43	0.964959
H2	O10	0.984323
H3	O12	0.981766
O4	H5	0.983135
O4	H8	0.964092
O6	H7	0.965199
O6	H9	0.964210
O10	H11	0.962507
O12	H13	0.984464
O14	H46	0.962718
O14	H15	0.991108
H16	O23	0.962671
O17	H18	1.036128
O17	H25	1.048146
O17	H19	1.032538
O20	H21	0.962220
O20	H22	0.977558
O23	H24	0.983069
O26	H27	0.985646
O26	H28	0.962471
O29	H31	0.984287
O29	H30	0.983370
O32	H33	0.983154
O32	H34	0.981124
O35	H36	0.980812
O35	H37	0.962474
O38	H39	0.975504
O38	H40	0.988946
O41	H42	0.963328
O41	H44	0.993600

Solvation input


CPCM Dielectric	-0.16780355Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79042194	Eh
Nuclear Repulsion	1445.56639531	Eh
Electronic Energy	-2590.35681724	Eh
One Electron Energy	-4441.95528279	Eh
Two Electron Energy	1851.59846555	Eh
Potential Energy	-2282.23233433	Eh
Kinetic Energy	1137.44191239	Eh
Virial Ratio	2.00646056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.02651	0.33789	1.36440
y	-0.90586	0.44056	-0.46530
z	3.12198	-0.71093	2.41105
μ [Debye]			7.14026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79042194	Eh
Dispersion correction	-0.01998055	Eh
Final Single Point Energy	-1144.67205492	Eh
CPCM Dielectric	-0.16780355	Eh
Nuclear Repulsion	1445.56639531	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.297338	1.453812	1.172500
H	-1.665234	-0.014582	3.137748
H	0.237161	-0.059986	1.877378
O	1.214305	1.242128	1.275519
H	1.779482	0.917489	0.539339
O	2.138353	4.464931	-0.223713
H	1.390497	4.189839	0.317260
H	1.806694	1.681935	1.893943
H	1.880645	5.327004	-0.566329
O	-2.427533	0.451842	3.546937
H	-2.039518	1.223341	3.971359
O	-0.458353	-0.710610	2.114908
H	-0.015240	-1.568908	2.302784
O	-1.876891	-1.344422	-0.071411
H	-1.364554	-1.030305	0.716002
H	-1.781492	-4.566392	0.279665
O	-0.521017	2.090791	-2.127862
H	-0.779290	2.306266	-1.147500
H	0.486102	2.303073	-2.212855
O	0.546056	-3.224096	2.434521
H	0.161829	-3.560597	3.249961
H	-0.021264	-3.586997	1.726948
O	-1.069299	-3.919181	0.262829
H	-1.491894	-3.046094	0.104799
H	-0.648718	1.058988	-2.259277
O	2.692331	0.358448	-0.836478
H	2.322437	-0.418428	-1.317347
H	3.619286	0.157228	-0.672942
O	-0.858827	-0.363517	-2.410607
H	-1.274719	-0.679757	-1.578085
H	0.015950	-0.814045	-2.429894
O	1.959404	2.602894	-2.229317
H	2.062546	3.311508	-1.555503
H	2.332145	1.804566	-1.798000
O	1.172542	-4.057402	-1.277490
H	0.321994	-4.061951	-0.789630
H	1.838400	-4.165588	-0.590823
O	-1.029156	2.610917	0.280209
H	-0.282172	2.164597	0.722894
H	-1.853502	2.175181	0.610351
O	1.549458	-1.613249	-2.262045
H	1.988020	-1.736065	-3.110704
H	-3.923802	2.160012	1.360194
H	1.418443	-2.525017	-1.890123
H	-3.046060	1.098505	2.056285
H	-2.790559	-1.090328	0.096276

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.985119
O1	H43	0.962499
H2	O10	0.982897
H3	O12	0.981566
O4	H5	0.983248
O4	H8	0.962706
O6	H7	0.963128
O6	H9	0.962792
O10	H11	0.962237
O12	H13	0.984034
O14	H46	0.963053
O14	H15	0.990544
H16	O23	0.962489
O17	H18	1.036457
O17	H25	1.047948
O17	H19	1.032752
O20	H21	0.962188
O20	H22	0.976836
O23	H24	0.982772
O26	H27	0.985694
O26	H28	0.962538
O29	H31	0.984166
O29	H30	0.982887
O32	H33	0.983259
O32	H34	0.980968
O35	H36	0.980541
O35	H37	0.962592
O38	H39	0.976297
O38	H40	0.989144
O41	H42	0.963142
O41	H44	0.993384

Solvation input


CPCM Dielectric	-0.16786916Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79066314	Eh
Nuclear Repulsion	1446.18316784	Eh
Electronic Energy	-2590.97383097	Eh
One Electron Energy	-4443.16143843	Eh
Two Electron Energy	1852.18760746	Eh
Potential Energy	-2282.25407667	Eh
Kinetic Energy	1137.46341353	Eh
Virial Ratio	2.00644175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.02272	0.33866	1.36138
y	-0.94119	0.43503	-0.50616
z	3.12684	-0.70548	2.42136
μ [Debye]			7.17694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79066314	Eh
Dispersion correction	-0.01999806	Eh
Final Single Point Energy	-1144.67221862	Eh
CPCM Dielectric	-0.16786916	Eh
Nuclear Repulsion	1446.18316784	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.289254	1.472570	1.169722
H	-1.670441	-0.017225	3.130970
H	0.230387	-0.065706	1.869573
O	1.204096	1.235854	1.270170
H	1.770393	0.912334	0.533979
O	2.135110	4.461958	-0.224419
H	1.396217	4.173008	0.318825
H	1.797922	1.671448	1.888456
H	1.853317	5.315828	-0.566493
O	-2.427719	0.452011	3.542469
H	-2.032071	1.214719	3.975449
O	-0.463958	-0.717266	2.107138
H	-0.021344	-1.574843	2.297823
O	-1.882701	-1.343894	-0.072309
H	-1.368065	-1.035451	0.715716
H	-1.767299	-4.570770	0.275559
O	-0.523593	2.090684	-2.126768
H	-0.776701	2.318869	-1.147056
H	0.483506	2.303872	-2.214912
O	0.542725	-3.223884	2.436165
H	0.151751	-3.561427	3.247994
H	-0.019209	-3.586196	1.724866
O	-1.061329	-3.916969	0.259761
H	-1.490808	-3.047798	0.100698
H	-0.649046	1.057421	-2.242075
O	2.689510	0.357930	-0.835348
H	2.322856	-0.420703	-1.316459
H	3.617507	0.160521	-0.672576
O	-0.861474	-0.365437	-2.399701
H	-1.279171	-0.684283	-1.569161
H	0.012864	-0.816331	-2.419785
O	1.956208	2.598614	-2.230197
H	2.061033	3.307841	-1.557185
H	2.326998	1.800436	-1.796906
O	1.182987	-4.053273	-1.276587
H	0.335771	-4.056043	-0.783145
H	1.852521	-4.162099	-0.593405
O	-1.016843	2.623706	0.281258
H	-0.273733	2.165654	0.721634
H	-1.845380	2.195211	0.610579
O	1.550735	-1.612118	-2.259829
H	1.987161	-1.732265	-3.109756
H	-3.910081	2.181082	1.356037
H	1.422998	-2.524455	-1.888017
H	-3.038977	1.115514	2.052593
H	-2.797625	-1.100806	0.107255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.984677
O1	H43	0.960275
H2	O10	0.981317
H3	O12	0.981368
O4	H5	0.983532
O4	H8	0.961587
O6	H7	0.961545
O6	H9	0.962037
O10	H11	0.962150
O12	H13	0.983721
O14	H46	0.963546
O14	H15	0.990440
H16	O23	0.962340
O17	H18	1.037289
O17	H25	1.047218
O17	H19	1.033183
O20	H21	0.962217
O20	H22	0.976210
O23	H24	0.982452
O26	H27	0.985988
O26	H28	0.962623
O29	H31	0.983959
O29	H30	0.982818
O32	H33	0.983329
O32	H34	0.980976
O35	H36	0.980443
O35	H37	0.962734
O38	H39	0.977730
O38	H40	0.989209
O41	H42	0.962953
O41	H44	0.993438

Solvation input


CPCM Dielectric	-0.16838710Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79094265	Eh
Nuclear Repulsion	1447.22462721	Eh
Electronic Energy	-2592.01556987	Eh
One Electron Energy	-4445.20041772	Eh
Two Electron Energy	1853.18484786	Eh
Potential Energy	-2282.27854737	Eh
Kinetic Energy	1137.48760472	Eh
Virial Ratio	2.00642059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.02161	0.34170	1.36331
y	-0.98488	0.42234	-0.56254
z	3.14452	-0.69506	2.44946
μ [Debye]			7.26747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79094265	Eh
Dispersion correction	-0.02003252	Eh
Final Single Point Energy	-1144.67231635	Eh
CPCM Dielectric	-0.1683871	Eh
Nuclear Repulsion	1447.22462721	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.276457	1.500732	1.166037
H	-1.677591	-0.022264	3.123536
H	0.221030	-0.073694	1.858837
O	1.190562	1.227209	1.262242
H	1.759083	0.904617	0.526725
O	2.130540	4.459354	-0.225813
H	1.404980	4.148626	0.324315
H	1.785330	1.658183	1.882850
H	1.815394	5.302966	-0.567281
O	-2.429441	0.452693	3.536958
H	-2.023995	1.204657	3.980085
O	-0.471385	-0.726603	2.098445
H	-0.027834	-1.583062	2.292787
O	-1.893530	-1.346884	-0.070368
H	-1.376396	-1.042174	0.718439
H	-1.748368	-4.577966	0.268412
O	-0.526926	2.093191	-2.125642
H	-0.773065	2.319629	-1.142925
H	0.482210	2.298922	-2.215201
O	0.538244	-3.225394	2.439051
H	0.138176	-3.563378	3.246425
H	-0.016885	-3.587102	1.722008
O	-1.049211	-3.916831	0.254338
H	-1.486335	-3.051647	0.095704
H	-0.660307	1.061978	-2.244781
O	2.685945	0.357718	-0.834440
H	2.322491	-0.422605	-1.316255
H	3.614725	0.164115	-0.671260
O	-0.865140	-0.367158	-2.382969
H	-1.282978	-0.684939	-1.551312
H	0.010344	-0.815306	-2.403246
O	1.952587	2.593877	-2.231766
H	2.058094	3.303592	-1.559464
H	2.321914	1.795740	-1.796588
O	1.199606	-4.049021	-1.274448
H	0.353716	-4.050607	-0.778477
H	1.871203	-4.157056	-0.593104
O	-0.999661	2.642429	0.281350
H	-0.258679	2.175081	0.718046
H	-1.830446	2.220766	0.613632
O	1.552341	-1.610400	-2.256802
H	1.985198	-1.726463	-3.109074
H	-3.892157	2.213023	1.353148
H	1.430508	-2.524201	-1.885307
H	-3.030389	1.136876	2.046830
H	-2.809165	-1.113273	0.118817

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.984244
O1	H43	0.959925
H2	O10	0.980704
H3	O12	0.981397
O4	H5	0.984006
O4	H8	0.961583
O6	H7	0.962097
O6	H9	0.963119
O10	H11	0.962392
O12	H13	0.983884
O14	H46	0.963718
O14	H15	0.991207
H16	O23	0.962350
O17	H18	1.038071
O17	H25	1.046606
O17	H19	1.033780
O20	H21	0.962362
O20	H22	0.976295
O23	H24	0.982235
O26	H27	0.986483
O26	H28	0.962674
O29	H31	0.983728
O29	H30	0.983477
O32	H33	0.983269
O32	H34	0.981226
O35	H36	0.980571
O35	H37	0.962779
O38	H39	0.978863
O38	H40	0.989148
O41	H42	0.962914
O41	H44	0.993924

Solvation input


CPCM Dielectric	-0.16902151Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79127451	Eh
Nuclear Repulsion	1448.21675145	Eh
Electronic Energy	-2593.00802596	Eh
One Electron Energy	-4447.14627628	Eh
Two Electron Energy	1854.13825032	Eh
Potential Energy	-2282.28495897	Eh
Kinetic Energy	1137.49368445	Eh
Virial Ratio	2.00641550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.01263	0.34560	1.35824
y	-1.04691	0.40741	-0.63950
z	3.15804	-0.68232	2.47572
μ [Debye]			7.35935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79127451	Eh
Dispersion correction	-0.02006813	Eh
Final Single Point Energy	-1144.67240694	Eh
CPCM Dielectric	-0.16902151	Eh
Nuclear Repulsion	1448.21675145	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.267626	1.519995	1.164998
H	-1.681189	-0.024776	3.120195
H	0.215095	-0.078819	1.852695
O	1.183420	1.221594	1.257365
H	1.754053	0.900980	0.522074
O	2.125486	4.457132	-0.228339
H	1.409553	4.134737	0.329477
H	1.776918	1.650995	1.881408
H	1.794954	5.296215	-0.566742
O	-2.431713	0.452724	3.534496
H	-2.022854	1.200368	3.981442
O	-0.476441	-0.732104	2.095036
H	-0.031519	-1.587938	2.291636
O	-1.902460	-1.352344	-0.066497
H	-1.384471	-1.047128	0.722821
H	-1.736404	-4.583666	0.262250
O	-0.528147	2.094016	-2.124832
H	-0.770909	2.328606	-1.142651
H	0.480880	2.300497	-2.217968
O	0.534869	-3.227821	2.440645
H	0.130633	-3.565650	3.246018
H	-0.015946	-3.590864	1.720150
O	-1.040280	-3.919299	0.249258
H	-1.481337	-3.055701	0.093241
H	-0.659379	1.061997	-2.234876
O	2.683598	0.357957	-0.834628
H	2.320747	-0.422559	-1.317291
H	3.612182	0.165078	-0.669722
O	-0.868679	-0.367338	-2.373348
H	-1.289004	-0.687086	-1.542810
H	0.005896	-0.816716	-2.394967
O	1.951287	2.590620	-2.235112
H	2.056091	3.301345	-1.563869
H	2.320432	1.792963	-1.798204
O	1.212765	-4.047164	-1.272221
H	0.365079	-4.050991	-0.779056
H	1.883227	-4.153079	-0.589556
O	-0.989651	2.653733	0.280196
H	-0.248731	2.182756	0.713337
H	-1.820448	2.232801	0.612917
O	1.552192	-1.608597	-2.255323
H	1.983093	-1.722077	-3.109023
H	-3.880345	2.235788	1.355104
H	1.436176	-2.523627	-1.883501
H	-3.025435	1.149620	2.044007
H	-2.817692	-1.119156	0.122185

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.984119
O1	H43	0.961210
H2	O10	0.981294
H3	O12	0.981699
O4	H5	0.984413
O4	H8	0.962317
O6	H7	0.963150
O6	H9	0.963238
O10	H11	0.962236
O12	H13	0.984408
O14	H46	0.963134
O14	H15	0.992216
H16	O23	0.962362
O17	H18	1.038579
O17	H25	1.046133
O17	H19	1.034139
O20	H21	0.962373
O20	H22	0.976888
O23	H24	0.982178
O26	H27	0.986828
O26	H28	0.962634
O29	H31	0.983509
O29	H30	0.984228
O32	H33	0.983199
O32	H34	0.981536
O35	H36	0.980713
O35	H37	0.962688
O38	H39	0.978975
O38	H40	0.988995
O41	H42	0.962994
O41	H44	0.994480

Solvation input


CPCM Dielectric	-0.16931024Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79145394	Eh
Nuclear Repulsion	1448.53544873	Eh
Electronic Energy	-2593.32690267	Eh
One Electron Energy	-4447.77412331	Eh
Two Electron Energy	1854.44722064	Eh
Potential Energy	-2282.27840604	Eh
Kinetic Energy	1137.48695210	Eh
Virial Ratio	2.00642161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.01132	0.34775	1.35906
y	-1.06768	0.39788	-0.66980
z	3.16936	-0.67686	2.49251
μ [Debye]			7.41416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79145394	Eh
Dispersion correction	-0.02008066	Eh
Final Single Point Energy	-1144.67247805	Eh
CPCM Dielectric	-0.16931024	Eh
Nuclear Repulsion	1448.53544873	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.234514	1.596228	1.161020
H	-1.698302	-0.036299	3.106142
H	0.191167	-0.097987	1.831639
O	1.157834	1.199663	1.240049
H	1.736179	0.884348	0.506487
O	2.107540	4.452655	-0.238977
H	1.435111	4.078545	0.350212
H	1.746173	1.621434	1.876950
H	1.705761	5.269743	-0.566702
O	-2.442417	0.453122	3.522022
H	-2.017983	1.179939	3.989836
O	-0.497020	-0.752631	2.083933
H	-0.047161	-1.606346	2.286741
O	-1.935912	-1.373876	-0.051288
H	-1.414409	-1.068596	0.739689
H	-1.687525	-4.608189	0.237453
O	-0.530998	2.098340	-2.123872
H	-0.760126	2.358395	-1.141971
H	0.479895	2.296359	-2.228756
O	0.521284	-3.237689	2.448259
H	0.097401	-3.575558	3.243921
H	-0.011042	-3.602865	1.712347
O	-1.005322	-3.928830	0.229411
H	-1.464897	-3.073096	0.082403
H	-0.665461	1.065668	-2.209215
O	2.674403	0.360068	-0.835642
H	2.314561	-0.421186	-1.322240
H	3.602185	0.170065	-0.663378
O	-0.883831	-0.367771	-2.335466
H	-1.309992	-0.690973	-1.507095
H	-0.011020	-0.818788	-2.361001
O	1.947939	2.580747	-2.248670
H	2.049912	3.293192	-1.579205
H	2.314337	1.783267	-1.806985
O	1.264654	-4.040647	-1.263685
H	0.411037	-4.051032	-0.779860
H	1.931448	-4.136725	-0.576119
O	-0.949497	2.696527	0.274415
H	-0.212022	2.207194	0.695728
H	-1.784085	2.286500	0.612064
O	1.550636	-1.601633	-2.248922
H	1.971835	-1.704354	-3.109233
H	-3.832512	2.325404	1.363457
H	1.458496	-2.521303	-1.876510
H	-3.003733	1.204810	2.033532
H	-2.851673	-1.147536	0.139189

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983740
O1	H43	0.964510
H2	O10	0.982953
H3	O12	0.982758
O4	H5	0.985911
O4	H8	0.964197
O6	H7	0.969156
O6	H9	0.967710
O10	H11	0.962942
O12	H13	0.986070
O14	H46	0.962356
O14	H15	0.995392
H16	O23	0.962805
O17	H18	1.041277
O17	H25	1.044880
O17	H19	1.035431
O20	H21	0.962762
O20	H22	0.978923
O23	H24	0.982396
O26	H27	0.988242
O26	H28	0.962578
O29	H31	0.982786
O29	H30	0.986038
O32	H33	0.982934
O32	H34	0.982501
O35	H36	0.981252
O35	H37	0.962597
O38	H39	0.980215
O38	H40	0.989276
O41	H42	0.963377
O41	H44	0.996480

Solvation input


CPCM Dielectric	-0.17069664Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79185315	Eh
Nuclear Repulsion	1449.40338669	Eh
Electronic Energy	-2594.19523984	Eh
One Electron Energy	-4449.46642474	Eh
Two Electron Energy	1855.27118490	Eh
Potential Energy	-2282.23230349	Eh
Kinetic Energy	1137.44045034	Eh
Virial Ratio	2.00646311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99596	0.35477	1.35073
y	-1.17214	0.36277	-0.80937
z	3.21770	-0.65900	2.55870
μ [Debye]			7.63662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79185315	Eh
Dispersion correction	-0.02012012	Eh
Final Single Point Energy	-1144.67247598	Eh
CPCM Dielectric	-0.17069664	Eh
Nuclear Repulsion	1449.40338669	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.247191	1.568357	1.164490
H	-1.691481	-0.031062	3.113039
H	0.200752	-0.090310	1.842358
O	1.170667	1.208348	1.247965
H	1.746231	0.890498	0.514172
O	2.110322	4.450206	-0.233366
H	1.415196	4.110155	0.339102
H	1.759397	1.633906	1.880924
H	1.755889	5.279452	-0.565253
O	-2.440155	0.452739	3.526579
H	-2.024805	1.189049	3.985850
O	-0.489208	-0.743549	2.092067
H	-0.041141	-1.598485	2.290746
O	-1.923353	-1.369358	-0.054584
H	-1.404615	-1.061778	0.735710
H	-1.706153	-4.600651	0.245089
O	-0.528565	2.097135	-2.125247
H	-0.763586	2.346249	-1.143290
H	0.481663	2.296687	-2.226026
O	0.526187	-3.235617	2.444951
H	0.111173	-3.573153	3.244866
H	-0.014407	-3.599269	1.715700
O	-1.017846	-3.928002	0.235373
H	-1.470074	-3.068855	0.086535
H	-0.663511	1.065217	-2.222314
O	2.678100	0.360329	-0.836337
H	2.315637	-0.420050	-1.321306
H	3.605415	0.167191	-0.665216
O	-0.879262	-0.366453	-2.350774
H	-1.302582	-0.687857	-1.521471
H	-0.005960	-0.817202	-2.375065
O	1.950820	2.585657	-2.245970
H	2.051556	3.296569	-1.574681
H	2.318528	1.787939	-1.806790
O	1.247279	-4.044375	-1.266447
H	0.393932	-4.053666	-0.782533
H	1.913205	-4.141220	-0.578137
O	-0.965793	2.678552	0.274872
H	-0.227143	2.197954	0.701637
H	-1.798884	2.264683	0.611700
O	1.549725	-1.603786	-2.251676
H	1.973778	-1.710591	-3.109856
H	-3.850790	2.291859	1.365294
H	1.450208	-2.521609	-1.879462
H	-3.011697	1.183929	2.038859
H	-2.839261	-1.137548	0.130143

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983750
O1	H43	0.963384
H2	O10	0.982645
H3	O12	0.982406
O4	H5	0.985269
O4	H8	0.963504
O6	H7	0.962577
O6	H9	0.960948
O10	H11	0.962080
O12	H13	0.985471
O14	H46	0.962677
O14	H15	0.994112
H16	O23	0.962454
O17	H18	1.039967
O17	H25	1.045221
O17	H19	1.034668
O20	H21	0.962305
O20	H22	0.977902
O23	H24	0.982241
O26	H27	0.987707
O26	H28	0.962548
O29	H31	0.983067
O29	H30	0.985010
O32	H33	0.982941
O32	H34	0.982060
O35	H36	0.981051
O35	H37	0.962604
O38	H39	0.979136
O38	H40	0.989334
O41	H42	0.963172
O41	H44	0.995412

Solvation input


CPCM Dielectric	-0.16978601Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79168791	Eh
Nuclear Repulsion	1448.82118949	Eh
Electronic Energy	-2593.61287740	Eh
One Electron Energy	-4448.32813724	Eh
Two Electron Energy	1854.71525983	Eh
Potential Energy	-2282.27366259	Eh
Kinetic Energy	1137.48197468	Eh
Virial Ratio	2.00642622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.00361	0.34809	1.35170
y	-1.11095	0.38023	-0.73072
z	3.19412	-0.66979	2.52433
μ [Debye]			7.51156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79168791	Eh
Dispersion correction	-0.02009184	Eh
Final Single Point Energy	-1144.67255836	Eh
CPCM Dielectric	-0.16978601	Eh
Nuclear Repulsion	1448.82118949	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.244996	1.575722	1.165176
H	-1.693143	-0.030190	3.112275
H	0.199463	-0.091891	1.842917
O	1.170646	1.206417	1.248339
H	1.746466	0.889839	0.514177
O	2.110564	4.452199	-0.236266
H	1.422081	4.104065	0.340781
H	1.758583	1.631500	1.881686
H	1.744132	5.278799	-0.566978
O	-2.442291	0.453105	3.524845
H	-2.027631	1.187950	3.987118
O	-0.490967	-0.744068	2.093636
H	-0.043652	-1.599144	2.292385
O	-1.924631	-1.371974	-0.053092
H	-1.407095	-1.064443	0.737557
H	-1.702697	-4.603411	0.242203
O	-0.528327	2.097671	-2.125633
H	-0.762564	2.347274	-1.143431
H	0.481352	2.298632	-2.227647
O	0.524475	-3.236637	2.445114
H	0.108466	-3.575020	3.244124
H	-0.014165	-3.600660	1.714930
O	-1.015491	-3.929660	0.233013
H	-1.469410	-3.071215	0.085548
H	-0.662800	1.065678	-2.220926
O	2.677602	0.360613	-0.836747
H	2.314726	-0.419755	-1.321446
H	3.604517	0.166495	-0.664514
O	-0.880530	-0.365982	-2.348943
H	-1.304037	-0.688038	-1.520444
H	-0.007810	-0.817664	-2.373643
O	1.951773	2.585079	-2.247949
H	2.052251	3.296408	-1.577000
H	2.319867	1.787998	-1.808168
O	1.252033	-4.044298	-1.265668
H	0.398289	-4.054614	-0.782681
H	1.917145	-4.138077	-0.576098
O	-0.963070	2.681202	0.273996
H	-0.226045	2.197699	0.700802
H	-1.797687	2.270285	0.611293
O	1.548621	-1.603136	-2.251488
H	1.971202	-1.709328	-3.110396
H	-3.846229	2.299200	1.370101
H	1.451230	-2.520867	-1.879189
H	-3.010738	1.185712	2.037668
H	-2.841245	-1.141234	0.130858

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983985
O1	H43	0.962754
H2	O10	0.982350
H3	O12	0.982287
O4	H5	0.985284
O4	H8	0.963065
O6	H7	0.963426
O6	H9	0.962762
O10	H11	0.962100
O12	H13	0.985265
O14	H46	0.962943
O14	H15	0.993753
H16	O23	0.962433
O17	H18	1.040139
O17	H25	1.045071
O17	H19	1.034526
O20	H21	0.962280
O20	H22	0.977658
O23	H24	0.982200
O26	H27	0.987718
O26	H28	0.962558
O29	H31	0.982989
O29	H30	0.984626
O32	H33	0.982984
O32	H34	0.981957
O35	H36	0.980949
O35	H37	0.962640
O38	H39	0.979359
O38	H40	0.989549
O41	H42	0.963107
O41	H44	0.995149

Solvation input


CPCM Dielectric	-0.16988098Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79169764	Eh
Nuclear Repulsion	1448.64316947	Eh
Electronic Energy	-2593.43486711	Eh
One Electron Energy	-4447.95852312	Eh
Two Electron Energy	1854.52365601	Eh
Potential Energy	-2282.26347417	Eh
Kinetic Energy	1137.47177654	Eh
Virial Ratio	2.00643526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99427	0.34751	1.34178
y	-1.12637	0.37931	-0.74706
z	3.20316	-0.67034	2.53282
μ [Debye]			7.52889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79169764	Eh
Dispersion correction	-0.02008645	Eh
Final Single Point Energy	-1144.67258241	Eh
CPCM Dielectric	-0.16988098	Eh
Nuclear Repulsion	1448.64316947	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.246481	1.575743	1.168845
H	-1.696458	-0.029928	3.114042
H	0.199539	-0.090731	1.850121
O	1.174716	1.206478	1.252351
H	1.749251	0.889396	0.517704
O	2.112164	4.455229	-0.240127
H	1.425729	4.104890	0.338146
H	1.762718	1.631472	1.884709
H	1.743876	5.282978	-0.568422
O	-2.446586	0.452998	3.524769
H	-2.034045	1.188598	3.987865
O	-0.491529	-0.742050	2.100110
H	-0.044874	-1.597393	2.296642
O	-1.923066	-1.375396	-0.051694
H	-1.406649	-1.066898	0.737957
H	-1.704246	-4.605853	0.239800
O	-0.526041	2.098268	-2.127809
H	-0.761352	2.345798	-1.145235
H	0.483261	2.297946	-2.229657
O	0.523393	-3.238207	2.444961
H	0.108518	-3.578162	3.243860
H	-0.014910	-3.601895	1.715028
O	-1.016289	-3.932935	0.231255
H	-1.469651	-3.074259	0.083670
H	-0.663195	1.066771	-2.225038
O	2.677999	0.361459	-0.837258
H	2.314225	-0.418127	-1.322143
H	3.604415	0.165223	-0.664576
O	-0.882001	-0.364870	-2.351855
H	-1.303664	-0.686325	-1.523327
H	-0.009247	-0.816626	-2.376434
O	1.955198	2.587437	-2.250916
H	2.055200	3.298279	-1.579297
H	2.322984	1.790412	-1.811392
O	1.253965	-4.045205	-1.265268
H	0.400395	-4.056984	-0.782513
H	1.918325	-4.136124	-0.574527
O	-0.965803	2.677571	0.272071
H	-0.229324	2.196668	0.701966
H	-1.800749	2.267623	0.610453
O	1.545764	-1.602136	-2.252612
H	1.967751	-1.709023	-3.111598
H	-3.844651	2.300245	1.374706
H	1.449373	-2.519043	-1.879867
H	-3.009489	1.189023	2.041862
H	-2.840197	-1.144079	0.130855

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983807
O1	H43	0.961816
H2	O10	0.982144
H3	O12	0.981981
O4	H5	0.985057
O4	H8	0.962415
O6	H7	0.963499
O6	H9	0.963630
O10	H11	0.962162
O12	H13	0.984752
O14	H46	0.963307
O14	H15	0.992676
H16	O23	0.962381
O17	H18	1.040237
O17	H25	1.045108
O17	H19	1.033893
O20	H21	0.962253
O20	H22	0.977160
O23	H24	0.982162
O26	H27	0.987522
O26	H28	0.962587
O29	H31	0.983050
O29	H30	0.983662
O32	H33	0.983041
O32	H34	0.981681
O35	H36	0.980700
O35	H37	0.962686
O38	H39	0.979019
O38	H40	0.989795
O41	H42	0.962993
O41	H44	0.994459

Solvation input


CPCM Dielectric	-0.16987540Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79158702	Eh
Nuclear Repulsion	1447.94320927	Eh
Electronic Energy	-2592.73479629	Eh
One Electron Energy	-4446.56287920	Eh
Two Electron Energy	1853.82808291	Eh
Potential Energy	-2282.27255009	Eh
Kinetic Energy	1137.48096307	Eh
Virial Ratio	2.00642703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99431	0.34342	1.33773
y	-1.12160	0.38453	-0.73707
z	3.20699	-0.67605	2.53094
μ [Debye]			7.51378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79158702	Eh
Dispersion correction	-0.02006232	Eh
Final Single Point Energy	-1144.67259938	Eh
CPCM Dielectric	-0.1698754	Eh
Nuclear Repulsion	1447.94320927	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF91_orca
O	-3.246481	1.575743	1.168845
H	-1.696458	-0.029928	3.114042
H	0.199539	-0.090731	1.850121
O	1.174716	1.206478	1.252351
H	1.749251	0.889396	0.517704
O	2.112164	4.455229	-0.240127
H	1.425729	4.104890	0.338146
H	1.762718	1.631472	1.884709
H	1.743876	5.282978	-0.568422
O	-2.446586	0.452998	3.524769
H	-2.034045	1.188598	3.987865
O	-0.491529	-0.742050	2.100110
H	-0.044874	-1.597393	2.296642
O	-1.923066	-1.375396	-0.051694
H	-1.406649	-1.066898	0.737957
H	-1.704246	-4.605853	0.239800
O	-0.526041	2.098268	-2.127809
H	-0.761352	2.345798	-1.145235
H	0.483261	2.297946	-2.229657
O	0.523393	-3.238207	2.444961
H	0.108518	-3.578162	3.243860
H	-0.014910	-3.601895	1.715028
O	-1.016289	-3.932935	0.231255
H	-1.469651	-3.074259	0.083670
H	-0.663195	1.066771	-2.225038
O	2.677999	0.361459	-0.837258
H	2.314225	-0.418127	-1.322143
H	3.604415	0.165223	-0.664576
O	-0.882001	-0.364870	-2.351855
H	-1.303664	-0.686325	-1.523327
H	-0.009247	-0.816626	-2.376434
O	1.955198	2.587437	-2.250916
H	2.055200	3.298279	-1.579297
H	2.322984	1.790412	-1.811392
O	1.253965	-4.045205	-1.265268
H	0.400395	-4.056984	-0.782513
H	1.918325	-4.136124	-0.574527
O	-0.965803	2.677571	0.272071
H	-0.229324	2.196668	0.701966
H	-1.800749	2.267623	0.610453
O	1.545764	-1.602136	-2.252612
H	1.967751	-1.709023	-3.111598
H	-3.844651	2.300245	1.374706
H	1.449373	-2.519043	-1.879867
H	-3.009489	1.189023	2.041862
H	-2.840197	-1.144079	0.130855

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983807
O1	H43	0.961816
H2	O10	0.982144
H3	O12	0.981981
O4	H5	0.985057
O4	H8	0.962415
O6	H7	0.963499
O6	H9	0.963630
O10	H11	0.962162
O12	H13	0.984752
O14	H46	0.963307
O14	H15	0.992676
H16	O23	0.962381
O17	H18	1.040237
O17	H25	1.045108
O17	H19	1.033893
O20	H21	0.962253
O20	H22	0.977160
O23	H24	0.982162
O26	H27	0.987522
O26	H28	0.962587
O29	H31	0.983050
O29	H30	0.983662
O32	H33	0.983041
O32	H34	0.981681
O35	H36	0.980700
O35	H37	0.962686
O38	H39	0.979019
O38	H40	0.989795
O41	H42	0.962993
O41	H44	0.994459

Solvation input


CPCM Dielectric	-0.16987414Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79155603	Eh
Nuclear Repulsion	1447.94320927	Eh
Electronic Energy	-2592.73476530	Eh
One Electron Energy	-4446.56085504	Eh
Two Electron Energy	1853.82608974	Eh
Potential Energy	-2282.27039996	Eh
Kinetic Energy	1137.47884393	Eh
Virial Ratio	2.00642888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99431	0.34328	1.33759
y	-1.12160	0.38459	-0.73701
z	3.20699	-0.67616	2.53083
μ [Debye]			7.51334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79155603	Eh
Dispersion correction	-0.02006232	Eh
Final Single Point Energy	-1144.67256838	Eh
CPCM Dielectric	-0.16987414	Eh
Nuclear Repulsion	1447.94320927	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497061
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances