/15H2O/14H2OH3O/water CONF196

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.917555	1.991100	1.273919
H	-3.360329	1.912042	-1.694113
H	-2.229830	-2.355543	1.323366
O	1.380225	0.853315	1.060335
H	1.116562	0.414040	1.891240
O	0.422377	-3.295588	2.281063
H	0.445683	-3.936242	2.999949
H	1.368355	0.127110	0.394535
H	-0.478133	-3.375363	1.880007
O	-4.126155	1.813756	-1.114703
H	-4.655892	2.612608	-1.274544
O	-2.059394	-3.308660	1.204472
H	-1.909916	-3.407133	0.258068
O	1.484311	-1.152595	-0.793586
H	1.913302	-1.953757	-0.404052
H	3.845854	0.323815	-2.814441
O	-0.949432	1.583056	-1.962429
H	-1.058502	0.586481	-1.684496
H	-0.729050	2.092951	-1.075062
O	1.008571	1.754378	-3.556883
H	1.790955	1.323584	-3.133125
H	0.801521	1.197852	-4.316515
O	3.056754	0.537197	-2.305982
H	3.363200	1.057563	-1.522884
H	-0.146434	1.650763	-2.606703
O	0.267565	-0.701060	3.054985
H	0.091909	-0.620144	3.999445
H	0.388790	-1.661638	2.877257
O	3.701608	1.874451	-0.050551
H	2.957681	1.546073	0.493552
H	3.480672	2.795427	-0.230586
O	-0.451079	2.666120	0.236864
H	-1.290677	2.513765	0.720715
H	0.195363	2.017999	0.610984
O	2.455969	-3.351154	0.426745
H	2.299478	-4.103364	-0.169601
H	1.744096	-3.411611	1.100471
O	-1.148558	-0.802148	-1.185647
H	-0.197305	-1.044248	-1.101762
H	-1.457875	-0.715368	-0.253919
O	-1.985855	-0.552879	1.423683
H	-2.414949	0.327274	1.475324
H	-3.433089	1.963557	0.431455
H	-1.208220	-0.507801	2.015954
H	-3.460714	2.466424	1.911166
H	2.115789	-0.738191	-1.413559

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	0.962828
O1	H43	0.988069
H2	O10	0.965332
H3	O12	0.975508
O4	H5	0.976158
O4	H8	0.985294
O6	H7	0.963212
O6	H9	0.989004
O10	H11	0.971769
O12	H13	0.963183
O14	H15	0.988752
O14	H46	0.977170
H16	O23	0.962674
O17	H18	1.040339
O17	H19	1.046891
O17	H25	1.031736
O20	H21	0.988574
O20	H22	0.964174
O23	H24	0.988905
O26	H28	0.984374
O26	H27	0.964058
O29	H31	0.964065
O29	H30	0.978421
O32	H34	0.988895
O32	H33	0.980943
O35	H37	0.982000
O35	H36	0.972593
O38	H40	0.985558
O38	H39	0.985156
O41	H44	0.978536
O41	H42	0.980540

Solvation input


CPCM Dielectric	-0.15890908Eh
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	-1144.79463211	Eh
Nuclear Repulsion	1464.32932763	Eh
Electronic Energy	-2609.12395974	Eh
One Electron Energy	-4479.74082732	Eh
Two Electron Energy	1870.61686758	Eh
Potential Energy	-2282.16845451	Eh
Kinetic Energy	1137.37382240	Eh
Virial Ratio	2.00652451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33146	-0.41379	-0.74525
y	-0.59177	0.64255	0.05078
z	0.58386	-0.70471	-0.12085
μ [Debye]			1.92336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79463211	Eh
Dispersion correction	-0.02076518	Eh
Final Single Point Energy	-1144.6701716	Eh
CPCM Dielectric	-0.15890908	Eh
Nuclear Repulsion	1464.32932763	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.919689	1.990448	1.273490
H	-3.369433	1.903240	-1.697609
H	-2.228593	-2.356949	1.317019
O	1.379952	0.853531	1.058584
H	1.117511	0.416709	1.891140
O	0.425831	-3.296278	2.280009
H	0.451204	-3.938460	2.997352
H	1.368783	0.125390	0.395227
H	-0.475290	-3.376470	1.880782
O	-4.134692	1.821440	-1.116474
H	-4.644658	2.623065	-1.279476
O	-2.055721	-3.310579	1.206617
H	-1.911088	-3.413051	0.260249
O	1.484329	-1.155765	-0.793157
H	1.911525	-1.956289	-0.404867
H	3.844631	0.321978	-2.812306
O	-0.950136	1.580627	-1.962908
H	-1.053702	0.582773	-1.685690
H	-0.726364	2.088716	-1.075672
O	1.010199	1.756596	-3.555692
H	1.790785	1.324258	-3.131882
H	0.802841	1.203636	-4.317345
O	3.056137	0.537935	-2.304011
H	3.364101	1.060095	-1.522794
H	-0.149648	1.653549	-2.609079
O	0.269835	-0.700581	3.056608
H	0.091266	-0.621147	3.998925
H	0.390699	-1.660628	2.877986
O	3.702178	1.876788	-0.051089
H	2.956333	1.552202	0.491498
H	3.484313	2.797152	-0.230310
O	-0.453011	2.664025	0.235933
H	-1.290955	2.510818	0.721298
H	0.194737	2.016877	0.608269
O	2.451229	-3.354012	0.423057
H	2.285088	-4.098689	-0.165064
H	1.748397	-3.413156	1.103632
O	-1.147675	-0.802626	-1.183223
H	-0.196607	-1.044295	-1.098657
H	-1.457166	-0.714545	-0.251839
O	-1.986194	-0.553607	1.425934
H	-2.415255	0.326605	1.474710
H	-3.435591	1.970628	0.431728
H	-1.208314	-0.506936	2.017250
H	-3.460143	2.463729	1.913970
H	2.115785	-0.740326	-1.411720

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	0.962445
O1	H43	0.987477
H2	O10	0.964381
H3	O12	0.975440
O4	H5	0.976134
O4	H8	0.985067
O6	H7	0.963132
O6	H9	0.988854
O10	H11	0.963970
O12	H13	0.962825
O14	H15	0.986967
O14	H46	0.976702
H16	O23	0.962665
O17	H18	1.040811
O17	H19	1.046621
O17	H25	1.031327
O20	H21	0.987849
O20	H22	0.963783
O23	H24	0.988834
O26	H28	0.983974
O26	H27	0.962371
O29	H31	0.962629
O29	H30	0.977774
O32	H34	0.988439
O32	H33	0.980409
O35	H37	0.980129
O35	H36	0.963345
O38	H40	0.985403
O38	H39	0.984929
O41	H44	0.978228
O41	H42	0.980431

Solvation input


CPCM Dielectric	-0.15869995Eh
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	-1144.79466535	Eh
Nuclear Repulsion	1464.24807694	Eh
Electronic Energy	-2609.04274229	Eh
One Electron Energy	-4479.53086961	Eh
Two Electron Energy	1870.48812732	Eh
Potential Energy	-2282.22889546	Eh
Kinetic Energy	1137.43423011	Eh
Virial Ratio	2.00647109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31412	-0.41578	-0.72990
y	-0.58817	0.64209	0.05392
z	0.58031	-0.70263	-0.12231
μ [Debye]			1.88612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79466535	Eh
Dispersion correction	-0.02075925	Eh
Final Single Point Energy	-1144.67038074	Eh
CPCM Dielectric	-0.15869995	Eh
Nuclear Repulsion	1464.24807694	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.920866	1.990856	1.272216
H	-3.377814	1.893878	-1.701765
H	-2.224635	-2.359842	1.315893
O	1.380815	0.854148	1.057369
H	1.119072	0.419041	1.890863
O	0.428875	-3.296919	2.281461
H	0.455551	-3.941448	2.996581
H	1.369964	0.124878	0.395546
H	-0.471970	-3.377815	1.881613
O	-4.143636	1.830003	-1.119241
H	-4.636061	2.640106	-1.284620
O	-2.052206	-3.313944	1.208481
H	-1.911342	-3.417474	0.261645
O	1.485122	-1.158427	-0.792264
H	1.910515	-1.959447	-0.404571
H	3.843975	0.320027	-2.810240
O	-0.952409	1.577894	-1.964673
H	-1.057146	0.580507	-1.684098
H	-0.731548	2.088052	-1.078011
O	1.011982	1.760399	-3.553554
H	1.791597	1.326751	-3.130131
H	0.805724	1.211902	-4.318578
O	3.055961	0.538310	-2.302232
H	3.365232	1.060788	-1.521748
H	-0.150966	1.650465	-2.608785
O	0.271835	-0.699732	3.058385
H	0.090183	-0.621409	3.999770
H	0.393763	-1.659193	2.879303
O	3.703766	1.880329	-0.052073
H	2.957313	1.556473	0.489689
H	3.486760	2.800763	-0.230221
O	-0.452742	2.661748	0.233419
H	-1.290465	2.510454	0.719272
H	0.194215	2.014177	0.605969
O	2.448144	-3.358234	0.422144
H	2.273189	-4.098034	-0.165825
H	1.746960	-3.413134	1.103763
O	-1.145161	-0.803509	-1.181619
H	-0.194168	-1.045195	-1.096297
H	-1.455521	-0.716052	-0.250504
O	-1.986557	-0.553989	1.426877
H	-2.415334	0.326425	1.473213
H	-3.440285	1.972067	0.433306
H	-1.209119	-0.506618	2.018381
H	-3.459227	2.461272	1.916465
H	2.116557	-0.742649	-1.410185

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	0.962383
O1	H43	0.986873
H2	O10	0.964312
H3	O12	0.975489
O4	H5	0.975981
O4	H8	0.984867
O6	H7	0.963081
O6	H9	0.988911
O10	H11	0.962341
O12	H13	0.962839
O14	H15	0.986356
O14	H46	0.976426
H16	O23	0.962645
O17	H18	1.041380
O17	H19	1.046523
O17	H25	1.030756
O20	H21	0.987490
O20	H22	0.963666
O23	H24	0.988831
O26	H28	0.983617
O26	H27	0.961945
O29	H31	0.962303
O29	H30	0.977538
O32	H34	0.988279
O32	H33	0.980165
O35	H37	0.979427
O35	H36	0.961052
O38	H40	0.985367
O38	H39	0.984926
O41	H44	0.978024
O41	H42	0.980370

Solvation input


CPCM Dielectric	-0.15867097Eh
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	-1144.79459434	Eh
Nuclear Repulsion	1463.85865408	Eh
Electronic Energy	-2608.65324842	Eh
One Electron Energy	-4478.72060345	Eh
Two Electron Energy	1870.06735503	Eh
Potential Energy	-2282.23703565	Eh
Kinetic Energy	1137.44244131	Eh
Virial Ratio	2.00646376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31490	-0.41596	-0.73086
y	-0.59050	0.64054	0.05004
z	0.57771	-0.69873	-0.12101
μ [Debye]			1.88729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79459434	Eh
Dispersion correction	-0.02074834	Eh
Final Single Point Energy	-1144.6704377	Eh
CPCM Dielectric	-0.15867097	Eh
Nuclear Repulsion	1463.85865408	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.925232	1.989558	1.269931
H	-3.393821	1.875729	-1.707946
H	-2.218482	-2.365979	1.315715
O	1.381949	0.856090	1.055313
H	1.121940	0.423574	1.890375
O	0.434763	-3.298119	2.284518
H	0.464136	-3.946467	2.996049
H	1.372302	0.124823	0.396106
H	-0.465695	-3.380607	1.883968
O	-4.162195	1.845829	-1.124888
H	-4.620831	2.675248	-1.294250
O	-2.045274	-3.320283	1.211706
H	-1.909925	-3.425158	0.264097
O	1.485983	-1.162528	-0.790482
H	1.909286	-1.964270	-0.403065
H	3.843183	0.316993	-2.806196
O	-0.955895	1.571703	-1.966961
H	-1.054767	0.572974	-1.684681
H	-0.734861	2.082274	-1.080881
O	1.014457	1.767282	-3.550743
H	1.792369	1.331041	-3.127603
H	0.811048	1.226574	-4.321934
O	3.055631	0.538742	-2.299013
H	3.366172	1.063585	-1.520599
H	-0.155303	1.649845	-2.609875
O	0.275643	-0.697945	3.061923
H	0.088344	-0.620608	4.002073
H	0.397879	-1.656837	2.882956
O	3.706977	1.886645	-0.053656
H	2.959919	1.563911	0.487471
H	3.491423	2.807525	-0.230637
O	-0.455207	2.658128	0.229685
H	-1.291286	2.506572	0.717467
H	0.193877	2.012341	0.601612
O	2.442081	-3.367262	0.418422
H	2.248312	-4.100656	-0.170463
H	1.746834	-3.414431	1.106506
O	-1.142043	-0.805451	-1.178113
H	-0.190727	-1.046557	-1.092310
H	-1.452918	-0.717223	-0.247319
O	-1.987148	-0.555510	1.428982
H	-2.415598	0.325195	1.471174
H	-3.447500	1.979240	0.433706
H	-1.209396	-0.506065	2.019381
H	-3.459549	2.455889	1.920488
H	2.117334	-0.746188	-1.407647

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	0.962384
O1	H43	0.985973
H2	O10	0.965013
H3	O12	0.975456
O4	H5	0.975707
O4	H8	0.984580
O6	H7	0.963065
O6	H9	0.988974
O10	H11	0.962791
O12	H13	0.962954
O14	H15	0.985935
O14	H46	0.976133
H16	O23	0.962624
O17	H18	1.042553
O17	H19	1.046268
O17	H25	1.029753
O20	H21	0.987168
O20	H22	0.963575
O23	H24	0.988850
O26	H28	0.983079
O26	H27	0.961740
O29	H31	0.962188
O29	H30	0.977278
O32	H34	0.988272
O32	H33	0.979759
O35	H37	0.979312
O35	H36	0.960312
O38	H40	0.985294
O38	H39	0.985138
O41	H44	0.977709
O41	H42	0.980301

Solvation input


CPCM Dielectric	-0.15873988Eh
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	-1144.79446020	Eh
Nuclear Repulsion	1462.96931554	Eh
Electronic Energy	-2607.76377574	Eh
One Electron Energy	-4476.91232588	Eh
Two Electron Energy	1869.14855014	Eh
Potential Energy	-2282.24117475	Eh
Kinetic Energy	1137.44671455	Eh
Virial Ratio	2.00645986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29321	-0.41804	-0.71125
y	-0.58485	0.63708	0.05222
z	0.57279	-0.69070	-0.11792
μ [Debye]			1.83733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.7944602	Eh
Dispersion correction	-0.02072484	Eh
Final Single Point Energy	-1144.6705108	Eh
CPCM Dielectric	-0.15873988	Eh
Nuclear Repulsion	1462.96931554	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.928279	1.988465	1.267485
H	-3.401648	1.876529	-1.710033
H	-2.215717	-2.369934	1.317890
O	1.383303	0.857851	1.054916
H	1.123817	0.426254	1.890424
O	0.438501	-3.298668	2.287411
H	0.469558	-3.948303	2.997697
H	1.374315	0.125773	0.396735
H	-0.461898	-3.382345	1.886909
O	-4.171292	1.856067	-1.129896
H	-4.616883	2.692937	-1.298779
O	-2.040960	-3.323764	1.213678
H	-1.906041	-3.428793	0.266010
O	1.487213	-1.163866	-0.788549
H	1.909184	-1.967451	-0.402616
H	3.842991	0.315980	-2.804494
O	-0.958339	1.567730	-1.968084
H	-1.056947	0.568681	-1.683738
H	-0.737056	2.079236	-1.082732
O	1.015571	1.771753	-3.548731
H	1.793142	1.334198	-3.126404
H	0.814906	1.235547	-4.323767
O	3.055650	0.538703	-2.297447
H	3.366739	1.064221	-1.519733
H	-0.157495	1.646130	-2.609625
O	0.277365	-0.696580	3.064123
H	0.087982	-0.618999	4.004058
H	0.399932	-1.655436	2.886093
O	3.709163	1.890383	-0.054503
H	2.962569	1.567749	0.487252
H	3.493588	2.811375	-0.232003
O	-0.456444	2.656322	0.227407
H	-1.292559	2.505366	0.715162
H	0.192629	2.010563	0.599681
O	2.437574	-3.374052	0.415505
H	2.235043	-4.104629	-0.176042
H	1.743790	-3.418196	1.106023
O	-1.139247	-0.807219	-1.176895
H	-0.187534	-1.047663	-1.090521
H	-1.451105	-0.719506	-0.246279
O	-1.986693	-0.556297	1.429052
H	-2.415458	0.324317	1.469890
H	-3.452910	1.979735	0.433265
H	-1.209319	-0.505956	2.019664
H	-3.460856	2.452969	1.920784
H	2.118534	-0.747679	-1.405897

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	0.962394
O1	H43	0.985514
H2	O10	0.964017
H3	O12	0.975291
O4	H5	0.975542
O4	H8	0.984490
O6	H7	0.963066
O6	H9	0.989001
O10	H11	0.963029
O12	H13	0.962969
O14	H15	0.986282
O14	H46	0.976164
H16	O23	0.962605
O17	H18	1.043396
O17	H19	1.046161
O17	H25	1.029112
O20	H21	0.987133
O20	H22	0.963568
O23	H24	0.988830
O26	H28	0.982915
O26	H27	0.961958
O29	H31	0.962395
O29	H30	0.977238
O32	H34	0.988377
O32	H33	0.979684
O35	H37	0.979847
O35	H36	0.961608
O38	H40	0.985391
O38	H39	0.985409
O41	H44	0.977582
O41	H42	0.980300

Solvation input


CPCM Dielectric	-0.15879720Eh
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	-1144.79438695	Eh
Nuclear Repulsion	1462.40524517	Eh
Electronic Energy	-2607.19963212	Eh
One Electron Energy	-4475.78122269	Eh
Two Electron Energy	1868.58159057	Eh
Potential Energy	-2282.23642060	Eh
Kinetic Energy	1137.44203365	Eh
Virial Ratio	2.00646394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28949	-0.41941	-0.70890
y	-0.58444	0.63384	0.04939
z	0.57570	-0.68542	-0.10972
μ [Debye]			1.82765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79438695	Eh
Dispersion correction	-0.02070914	Eh
Final Single Point Energy	-1144.67054711	Eh
CPCM Dielectric	-0.1587972	Eh
Nuclear Repulsion	1462.40524517	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.935379	1.984730	1.263960
H	-3.416969	1.884033	-1.716992
H	-2.210649	-2.377191	1.322522
O	1.385667	0.861418	1.055176
H	1.126871	0.431431	1.891479
O	0.446030	-3.299654	2.293723
H	0.479418	-3.950227	3.003035
H	1.378263	0.127565	0.399045
H	-0.454405	-3.384983	1.893729
O	-4.185710	1.878951	-1.136860
H	-4.615512	2.723188	-1.307967
O	-2.032516	-3.329984	1.218260
H	-1.896216	-3.436835	0.271004
O	1.489505	-1.164998	-0.784618
H	1.908915	-1.972481	-0.402079
H	3.842943	0.315175	-2.802024
O	-0.962931	1.559116	-1.970087
H	-1.053115	0.557583	-1.685179
H	-0.746296	2.072664	-1.084978
O	1.017121	1.779106	-3.545991
H	1.794019	1.339717	-3.124373
H	0.820512	1.247596	-4.325117
O	3.055813	0.538385	-2.294882
H	3.367410	1.065754	-1.518754
H	-0.161109	1.646204	-2.607816
O	0.279331	-0.693790	3.068166
H	0.088373	-0.615867	4.008151
H	0.404091	-1.652538	2.891806
O	3.713126	1.896382	-0.055479
H	2.966929	1.574479	0.487183
H	3.498219	2.817526	-0.234878
O	-0.460612	2.652558	0.223851
H	-1.295544	2.500559	0.713166
H	0.191290	2.009631	0.596759
O	2.426059	-3.386856	0.407122
H	2.216916	-4.116058	-0.186276
H	1.734732	-3.429951	1.101722
O	-1.134083	-0.811546	-1.175096
H	-0.181648	-1.050771	-1.087534
H	-1.447361	-0.722334	-0.244859
O	-1.985065	-0.558292	1.427973
H	-2.415763	0.321424	1.467088
H	-3.459671	1.986327	0.430125
H	-1.208279	-0.505410	2.018925
H	-3.465190	2.447800	1.920479
H	2.121228	-0.749395	-1.402286

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	0.962367
O1	H43	0.984970
H2	O10	0.963090
H3	O12	0.974893
O4	H5	0.975329
O4	H8	0.984430
O6	H7	0.963059
O6	H9	0.988969
O10	H11	0.962675
O12	H13	0.962958
O14	H15	0.987051
O14	H46	0.976378
H16	O23	0.962595
O17	H18	1.045167
O17	H19	1.045983
O17	H25	1.028203
O20	H21	0.987114
O20	H22	0.963429
O23	H24	0.988729
O26	H28	0.982785
O26	H27	0.962345
O29	H31	0.962744
O29	H30	0.977197
O32	H34	0.988631
O32	H33	0.979614
O35	H37	0.980948
O35	H36	0.963119
O38	H40	0.985618
O38	H39	0.985915
O41	H44	0.977454
O41	H42	0.980271

Solvation input


CPCM Dielectric	-0.15867384Eh
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	-1144.79424535	Eh
Nuclear Repulsion	1461.41085295	Eh
Electronic Energy	-2606.20509831	Eh
One Electron Energy	-4473.81255900	Eh
Two Electron Energy	1867.60746069	Eh
Potential Energy	-2282.23041593	Eh
Kinetic Energy	1137.43617058	Eh
Virial Ratio	2.00646900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27206	-0.42311	-0.69516
y	-0.58060	0.62648	0.04588
z	0.57633	-0.67673	-0.10039
μ [Debye]			1.78910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79424535	Eh
Dispersion correction	-0.02067886	Eh
Final Single Point Energy	-1144.67058861	Eh
CPCM Dielectric	-0.15867384	Eh
Nuclear Repulsion	1461.41085295	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.957361	1.973453	1.251319
H	-3.466276	1.889928	-1.736723
H	-2.194652	-2.398787	1.333730
O	1.391987	0.872865	1.056153
H	1.136001	0.448602	1.895575
O	0.469792	-3.302171	2.311535
H	0.511546	-3.956308	3.017259
H	1.390472	0.132679	0.407358
H	-0.431263	-3.392822	1.914346
O	-4.236483	1.951499	-1.156656
H	-4.598363	2.831170	-1.335727
O	-2.006048	-3.349018	1.233021
H	-1.867118	-3.462768	0.286966
O	1.497635	-1.168446	-0.771105
H	1.906405	-1.989723	-0.401913
H	3.842433	0.311891	-2.794554
O	-0.976691	1.534024	-1.974880
H	-1.052675	0.527217	-1.684509
H	-0.762604	2.051737	-1.092539
O	1.021991	1.801848	-3.535116
H	1.796006	1.354473	-3.117361
H	0.839312	1.290692	-4.331717
O	3.056413	0.537405	-2.286722
H	3.370474	1.070545	-1.515902
H	-0.174479	1.634634	-2.605244
O	0.285670	-0.685209	3.079944
H	0.087988	-0.606515	4.019134
H	0.416984	-1.643374	2.908457
O	3.724332	1.914589	-0.058491
H	2.978811	1.596004	0.486486
H	3.511787	2.835712	-0.243523
O	-0.474144	2.641928	0.213954
H	-1.306279	2.486775	0.706224
H	0.184624	2.006258	0.588430
O	2.392487	-3.426263	0.380232
H	2.154082	-4.148151	-0.216182
H	1.714355	-3.461099	1.092334
O	-1.116871	-0.824624	-1.170661
H	-0.161755	-1.057754	-1.079545
H	-1.434964	-0.734586	-0.241436
O	-1.979700	-0.564416	1.423702
H	-2.416499	0.312513	1.456015
H	-3.485302	2.004049	0.421525
H	-1.205624	-0.503412	2.016820
H	-3.476708	2.430731	1.920496
H	2.130256	-0.755533	-1.390267

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	0.962612
O1	H43	0.983980
H2	O10	0.966172
H3	O12	0.973988
O4	H5	0.974760
O4	H8	0.984283
O6	H7	0.963164
O6	H9	0.988877
O10	H11	0.967907
O12	H13	0.962944
O14	H46	0.976764
O14	H15	0.988884
H16	O23	0.962589
O17	H18	1.050595
O17	H19	1.045173
O17	H25	1.025195
O20	H21	0.986794
O20	H22	0.963963
O23	H24	0.988451
O26	H28	0.982207
O26	H27	0.962989
O29	H31	0.963265
O29	H30	0.976882
O32	H34	0.989082
O32	H33	0.979209
O35	H36	0.966265
O35	H37	0.983954
O38	H40	0.986280
O38	H39	0.987369
O41	H44	0.977090
O41	H42	0.980225

Solvation input


CPCM Dielectric	-0.15850117Eh
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	-1144.79368136	Eh
Nuclear Repulsion	1458.31344987	Eh
Electronic Energy	-2603.10713123	Eh
One Electron Energy	-4467.66951128	Eh
Two Electron Energy	1864.56238005	Eh
Potential Energy	-2282.19083307	Eh
Kinetic Energy	1137.39715171	Eh
Virial Ratio	2.00650303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21167	-0.43531	-0.64698
y	-0.58379	0.60269	0.01891
z	0.57369	-0.65222	-0.07853
μ [Debye]			1.65725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79368136	Eh
Dispersion correction	-0.02058818	Eh
Final Single Point Energy	-1144.67055384	Eh
CPCM Dielectric	-0.15850117	Eh
Nuclear Repulsion	1458.31344987	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.944549	1.979721	1.258119
H	-3.435572	1.895135	-1.725211
H	-2.204592	-2.385174	1.326353
O	1.387881	0.866451	1.056538
H	1.130126	0.438765	1.894141
O	0.455754	-3.300242	2.300579
H	0.492917	-3.951312	3.009296
H	1.383375	0.129810	0.403578
H	-0.445538	-3.387601	1.903145
O	-4.202890	1.908913	-1.144096
H	-4.612849	2.762223	-1.315857
O	-2.021908	-3.337074	1.224834
H	-1.882916	-3.447546	0.278440
O	1.493435	-1.165320	-0.777899
H	1.906913	-1.979999	-0.403078
H	3.842847	0.314051	-2.799944
O	-0.967997	1.549393	-1.971077
H	-1.055567	0.546192	-1.683529
H	-0.748912	2.063778	-1.087618
O	1.018702	1.787319	-3.540850
H	1.794275	1.344085	-3.121335
H	0.828104	1.265041	-4.327775
O	3.056315	0.537425	-2.291930
H	3.369041	1.066955	-1.517944
H	-0.166976	1.638133	-2.607422
O	0.280975	-0.690204	3.072215
H	0.088087	-0.611757	4.011834
H	0.408910	-1.648670	2.897955
O	3.717013	1.902608	-0.056445
H	2.971006	1.582567	0.487286
H	3.502964	2.823366	-0.238872
O	-0.466942	2.648854	0.220951
H	-1.301101	2.495219	0.710711
H	0.187200	2.008626	0.594484
O	2.412206	-3.402543	0.394701
H	2.193142	-4.129716	-0.198010
H	1.727683	-3.442507	1.097296
O	-1.126450	-0.817186	-1.174551
H	-0.172630	-1.052547	-1.085381
H	-1.441933	-0.728755	-0.244687
O	-1.982207	-0.560828	1.424598
H	-2.416136	0.317352	1.461148
H	-3.470257	1.993274	0.425735
H	-1.207118	-0.504466	2.017287
H	-3.469969	2.440979	1.919479
H	2.125404	-0.751776	-1.396902

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	0.962404
O1	H43	0.984589
H2	O10	0.962633
H3	O12	0.974573
O4	H5	0.975157
O4	H8	0.984387
O6	H7	0.963096
O6	H9	0.988895
O10	H11	0.962136
O12	H13	0.962904
O14	H46	0.976508
O14	H15	0.987500
H16	O23	0.962604
O17	H18	1.047265
O17	H19	1.045509
O17	H25	1.026861
O20	H21	0.986895
O20	H22	0.963511
O23	H24	0.988562
O26	H28	0.982543
O26	H27	0.962415
O29	H31	0.962752
O29	H30	0.977034
O32	H34	0.988595
O32	H33	0.979433
O35	H36	0.963367
O35	H37	0.981738
O38	H40	0.985899
O38	H39	0.986468
O41	H44	0.977354
O41	H42	0.980220

Solvation input


CPCM Dielectric	-0.15849320Eh
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	-1144.79408716	Eh
Nuclear Repulsion	1460.38589262	Eh
Electronic Energy	-2605.17997978	Eh
One Electron Energy	-4471.79247250	Eh
Two Electron Energy	1866.61249272	Eh
Potential Energy	-2282.23535441	Eh
Kinetic Energy	1137.44126726	Eh
Virial Ratio	2.00646435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25379	-0.42913	-0.68292
y	-0.58436	0.61678	0.03242
z	0.57511	-0.66870	-0.09359
μ [Debye]			1.75400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79408716	Eh
Dispersion correction	-0.02064603	Eh
Final Single Point Energy	-1144.67062227	Eh
CPCM Dielectric	-0.1584932	Eh
Nuclear Repulsion	1460.38589262	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.946997	1.978030	1.255628
H	-3.441873	1.894632	-1.726775
H	-2.202428	-2.387271	1.326491
O	1.388509	0.867871	1.057375
H	1.130755	0.441037	1.895369
O	0.459002	-3.299856	2.302278
H	0.497471	-3.950962	3.010895
H	1.384918	0.130361	0.405448
H	-0.442672	-3.387993	1.905809
O	-4.209495	1.918503	-1.145336
H	-4.607938	2.778448	-1.316141
O	-2.018634	-3.339193	1.227143
H	-1.878457	-3.450983	0.281098
O	1.494983	-1.165475	-0.775044
H	1.906331	-1.982301	-0.402931
H	3.843040	0.313451	-2.799696
O	-0.969732	1.546266	-1.971796
H	-1.053113	0.542065	-1.684100
H	-0.755461	2.062249	-1.088233
O	1.019340	1.788459	-3.538924
H	1.794185	1.343661	-3.120058
H	0.830121	1.269810	-4.328575
O	3.056771	0.536512	-2.291146
H	3.369856	1.066502	-1.517672
H	-0.167870	1.639116	-2.606151
O	0.280835	-0.688989	3.072927
H	0.087080	-0.610539	4.012242
H	0.410413	-1.647189	2.899134
O	3.717644	1.904026	-0.056783
H	2.971599	1.584826	0.487246
H	3.503598	2.824436	-0.240326
O	-0.468808	2.647274	0.220003
H	-1.302867	2.494064	0.709965
H	0.185337	2.007522	0.593958
O	2.409258	-3.407400	0.390877
H	2.184308	-4.132360	-0.201873
H	1.727349	-3.444518	1.095867
O	-1.123781	-0.819153	-1.174561
H	-0.169666	-1.053238	-1.083992
H	-1.440483	-0.730430	-0.245090
O	-1.981463	-0.561871	1.422899
H	-2.416504	0.315777	1.458349
H	-3.474022	1.994709	0.424163
H	-1.207018	-0.504323	2.016254
H	-3.470546	2.438560	1.919011
H	2.126555	-0.752827	-1.394954

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	0.962428
O1	H43	0.984565
H2	O10	0.963268
H3	O12	0.974580
O4	H5	0.975120
O4	H8	0.984349
O6	H7	0.963098
O6	H9	0.988925
O10	H11	0.963035
O12	H13	0.962885
O14	H46	0.976448
O14	H15	0.987360
H16	O23	0.962600
O17	H18	1.047922
O17	H19	1.045387
O17	H25	1.026650
O20	H21	0.986752
O20	H22	0.963509
O23	H24	0.988521
O26	H28	0.982416
O26	H27	0.962293
O29	H31	0.962631
O29	H30	0.976954
O32	H34	0.988449
O32	H33	0.979383
O35	H36	0.963079
O35	H37	0.981524
O38	H40	0.985945
O38	H39	0.986577
O41	H44	0.977316
O41	H42	0.980196

Solvation input


CPCM Dielectric	-0.15847248Eh
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	-1144.79406505	Eh
Nuclear Repulsion	1460.13793828	Eh
Electronic Energy	-2604.93200333	Eh
One Electron Energy	-4471.28698708	Eh
Two Electron Energy	1866.35498375	Eh
Potential Energy	-2282.22522694	Eh
Kinetic Energy	1137.43116189	Eh
Virial Ratio	2.00647327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24880	-0.43094	-0.67974
y	-0.57832	0.61409	0.03578
z	0.57547	-0.66782	-0.09235
μ [Debye]			1.74601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79406505	Eh
Dispersion correction	-0.0206392	Eh
Final Single Point Energy	-1144.67063621	Eh
CPCM Dielectric	-0.15847248	Eh
Nuclear Repulsion	1460.13793828	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF196_orca
O	-2.946997	1.978030	1.255628
H	-3.441873	1.894632	-1.726775
H	-2.202428	-2.387271	1.326491
O	1.388509	0.867871	1.057375
H	1.130755	0.441037	1.895369
O	0.459002	-3.299856	2.302278
H	0.497471	-3.950962	3.010895
H	1.384918	0.130361	0.405448
H	-0.442672	-3.387993	1.905809
O	-4.209495	1.918503	-1.145336
H	-4.607938	2.778448	-1.316141
O	-2.018634	-3.339193	1.227143
H	-1.878457	-3.450983	0.281098
O	1.494983	-1.165475	-0.775044
H	1.906331	-1.982301	-0.402931
H	3.843040	0.313451	-2.799696
O	-0.969732	1.546266	-1.971796
H	-1.053113	0.542065	-1.684100
H	-0.755461	2.062249	-1.088233
O	1.019340	1.788459	-3.538924
H	1.794185	1.343661	-3.120058
H	0.830121	1.269810	-4.328575
O	3.056771	0.536512	-2.291146
H	3.369856	1.066502	-1.517672
H	-0.167870	1.639116	-2.606151
O	0.280835	-0.688989	3.072927
H	0.087080	-0.610539	4.012242
H	0.410413	-1.647189	2.899134
O	3.717644	1.904026	-0.056783
H	2.971599	1.584826	0.487246
H	3.503598	2.824436	-0.240326
O	-0.468808	2.647274	0.220003
H	-1.302867	2.494064	0.709965
H	0.185337	2.007522	0.593958
O	2.409258	-3.407400	0.390877
H	2.184308	-4.132360	-0.201873
H	1.727349	-3.444518	1.095867
O	-1.123781	-0.819153	-1.174561
H	-0.169666	-1.053238	-1.083992
H	-1.440483	-0.730430	-0.245090
O	-1.981463	-0.561871	1.422899
H	-2.416504	0.315777	1.458349
H	-3.474022	1.994709	0.424163
H	-1.207018	-0.504323	2.016254
H	-3.470546	2.438560	1.919011
H	2.126555	-0.752827	-1.394954

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	0.962428
O1	H43	0.984565
H2	O10	0.963268
H3	O12	0.974580
O4	H5	0.975120
O4	H8	0.984349
O6	H7	0.963098
O6	H9	0.988925
O10	H11	0.963035
O12	H13	0.962885
O14	H46	0.976448
O14	H15	0.987360
H16	O23	0.962600
O17	H18	1.047922
O17	H19	1.045387
O17	H25	1.026650
O20	H21	0.986752
O20	H22	0.963509
O23	H24	0.988521
O26	H28	0.982416
O26	H27	0.962293
O29	H31	0.962631
O29	H30	0.976954
O32	H34	0.988449
O32	H33	0.979383
O35	H36	0.963079
O35	H37	0.981524
O38	H40	0.985945
O38	H39	0.986577
O41	H44	0.977316
O41	H42	0.980196

Solvation input


CPCM Dielectric	-0.15847341Eh
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	-1144.79410662	Eh
Nuclear Repulsion	1460.13793828	Eh
Electronic Energy	-2604.93204490	Eh
One Electron Energy	-4471.28936043	Eh
Two Electron Energy	1866.35731553	Eh
Potential Energy	-2282.22785865	Eh
Kinetic Energy	1137.43375203	Eh
Virial Ratio	2.00647102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24880	-0.43081	-0.67961
y	-0.57832	0.61396	0.03565
z	0.57547	-0.66766	-0.09219
μ [Debye]			1.74562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79410662	Eh
Dispersion correction	-0.0206392	Eh
Final Single Point Energy	-1144.67067778	Eh
CPCM Dielectric	-0.15847341	Eh
Nuclear Repulsion	1460.13793828	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF196_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497021
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