/15H2O/15-agua/water CONF79

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.279925	-0.102720	3.628599
H	0.405539	0.759454	-2.999429
H	0.032534	2.755484	-2.521239
O	-0.520432	2.517338	2.727757
H	-0.668076	2.298712	1.781225
O	-0.891640	1.704916	0.116783
H	-1.801984	1.326513	0.173107
H	0.400620	2.799202	2.758813
H	-0.882681	2.366941	-0.611033
O	0.940097	1.481217	-3.374769
H	1.793620	1.370195	-2.919315
O	-0.520735	3.379365	-2.000892
H	-1.336360	3.451063	-2.505351
O	-3.288730	0.463699	0.415295
H	-3.271982	-0.163435	-0.325531
H	-3.023581	-0.083545	1.181102
O	-2.725859	-1.639003	-1.468586
H	-3.144151	-2.175925	-2.148946
H	-2.391636	-2.269897	-0.786958
O	2.060495	1.409234	0.652452
H	2.488275	1.212386	-0.209199
H	1.127079	1.540270	0.437784
O	-2.341730	-1.231686	2.401314
H	-2.957390	-1.527462	3.079761
H	-1.576503	-0.823609	2.888096
O	-0.307193	-0.418862	-1.721362
H	-1.193583	-0.836022	-1.779749
H	-0.413372	0.277936	-1.046742
O	3.179054	0.798664	-1.765390
H	3.292799	-0.183980	-1.750628
H	4.062771	1.162046	-1.885524
O	1.780741	-0.888155	1.948205
H	1.954540	-0.028015	1.482037
H	2.619423	-1.148074	2.343538
O	-1.633865	-3.148898	0.512959
H	-0.699863	-2.979059	0.304157
H	-1.844537	-2.527422	1.237712
O	1.052287	-2.333430	-0.277936
H	1.306652	-1.875271	0.551694
H	0.584699	-1.647194	-0.803446
O	3.410806	-1.883954	-1.656040
H	2.596877	-2.125414	-1.163767
H	0.479810	-0.420052	3.101884
H	3.245332	-2.181697	-2.557029
H	-0.378931	0.837355	3.369219

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.977408
O1	H45	0.980215
H2	O10	0.973434
H3	O12	0.982901
O4	H5	0.982608
O4	H8	0.963716
O6	H7	0.987465
O6	H9	0.983907
O10	H11	0.973789
O12	H13	0.961698
O14	H16	0.977875
O14	H15	0.970773
O17	H19	0.987091
O17	H18	0.962363
O20	H21	0.981930
O20	H22	0.966705
O23	H24	0.962710
O23	H25	0.994513
O26	H27	0.981386
O26	H28	0.975661
O29	H31	0.963034
O29	H30	0.989315
O32	H33	0.993660
O32	H34	0.962930
O35	H36	0.972010
O35	H37	0.977692
O38	H39	0.981273
O38	H40	0.982710
O41	H44	0.963231
O41	H42	0.981385

Solvation input


CPCM Dielectric	-0.10059572Eh
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	-1144.34446163	Eh
Nuclear Repulsion	1459.87580989	Eh
Electronic Energy	-2604.22027151	Eh
One Electron Energy	-4488.83892228	Eh
Two Electron Energy	1884.61865077	Eh
Potential Energy	-2281.40060379	Eh
Kinetic Energy	1137.05614216	Eh
Virial Ratio	2.00640981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81504	0.27307	1.08811
y	-0.87728	-0.08051	-0.95779
z	-1.33222	-0.10957	-1.44180
μ [Debye]			5.19680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34446163	Eh
Dispersion correction	-0.02065302	Eh
Final Single Point Energy	-1144.21905467	Eh
CPCM Dielectric	-0.10059572	Eh
Nuclear Repulsion	1459.87580989	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.281365	-0.099805	3.626164
H	0.406372	0.754749	-2.997589
H	0.034700	2.757463	-2.519507
O	-0.521801	2.517141	2.725884
H	-0.668383	2.300096	1.781078
O	-0.886404	1.703864	0.114967
H	-1.797102	1.326174	0.172972
H	0.396756	2.803134	2.758135
H	-0.878144	2.367393	-0.611654
O	0.937687	1.480762	-3.370276
H	1.791716	1.369289	-2.916260
O	-0.521502	3.379333	-2.000276
H	-1.338683	3.445880	-2.503440
O	-3.282140	0.467077	0.414205
H	-3.269606	-0.163515	-0.323574
H	-3.022777	-0.080389	1.182566
O	-2.726737	-1.641149	-1.465506
H	-3.143961	-2.177596	-2.146730
H	-2.390832	-2.271960	-0.784877
O	2.059749	1.405095	0.654873
H	2.487389	1.211117	-0.207579
H	1.125316	1.534099	0.442163
O	-2.340842	-1.229533	2.400145
H	-2.956716	-1.525842	3.077539
H	-1.576957	-0.819860	2.887463
O	-0.306874	-0.422352	-1.722398
H	-1.194644	-0.837097	-1.780596
H	-0.411600	0.274216	-1.047638
O	3.176179	0.802016	-1.764693
H	3.291045	-0.180202	-1.750880
H	4.059243	1.165784	-1.884101
O	1.775984	-0.894150	1.945849
H	1.951551	-0.031497	1.485188
H	2.613777	-1.154475	2.342376
O	-1.634505	-3.146473	0.513176
H	-0.700647	-2.977078	0.302552
H	-1.841289	-2.526555	1.240663
O	1.052817	-2.333525	-0.283390
H	1.307523	-1.875829	0.546286
H	0.585938	-1.646035	-0.807761
O	3.411142	-1.879608	-1.658059
H	2.598298	-2.122634	-1.164952
H	0.480812	-0.416248	3.101776
H	3.246766	-2.182295	-2.556808
H	-0.377877	0.840272	3.367183

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.977769
O1	H45	0.979862
H2	O10	0.973800
H3	O12	0.982692
O4	H5	0.980435
O4	H8	0.962590
O6	H7	0.987616
O6	H9	0.984031
O10	H11	0.973613
O12	H13	0.961971
O14	H16	0.978451
O14	H15	0.970629
O17	H19	0.986920
O17	H18	0.962246
O20	H21	0.982001
O20	H22	0.966981
O23	H24	0.962269
O23	H25	0.994400
O26	H27	0.981599
O26	H28	0.975436
O29	H31	0.962490
O29	H30	0.989008
O32	H33	0.993581
O32	H34	0.962756
O35	H36	0.972187
O35	H37	0.977904
O38	H39	0.981185
O38	H40	0.982641
O41	H44	0.962491
O41	H42	0.981291

Solvation input


CPCM Dielectric	-0.10025264Eh
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	-1144.34473509	Eh
Nuclear Repulsion	1460.61383630	Eh
Electronic Energy	-2604.95857139	Eh
One Electron Energy	-4490.33268440	Eh
Two Electron Energy	1885.37411301	Eh
Potential Energy	-2281.41921575	Eh
Kinetic Energy	1137.07448067	Eh
Virial Ratio	2.00639382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82005	0.27095	1.09099
y	-0.87966	-0.08062	-0.96028
z	-1.31291	-0.10656	-1.41947
μ [Debye]			5.16386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34473509	Eh
Dispersion correction	-0.02067276	Eh
Final Single Point Energy	-1144.21915483	Eh
CPCM Dielectric	-0.10025264	Eh
Nuclear Repulsion	1460.6138363	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.285025	-0.088609	3.623101
H	0.401724	0.752671	-2.986418
H	0.032360	2.752373	-2.520767
O	-0.525609	2.523277	2.722447
H	-0.669945	2.305644	1.781172
O	-0.872589	1.700134	0.109929
H	-1.783697	1.321969	0.169800
H	0.390153	2.812041	2.757881
H	-0.864365	2.363776	-0.617158
O	0.934593	1.476125	-3.363681
H	1.785281	1.367080	-2.902933
O	-0.520067	3.376013	-1.999944
H	-1.342370	3.441199	-2.495643
O	-3.267769	0.476707	0.413853
H	-3.255840	-0.157594	-0.320642
H	-3.009297	-0.070222	1.184123
O	-2.727506	-1.646937	-1.457217
H	-3.144187	-2.183996	-2.137993
H	-2.392855	-2.275323	-0.773346
O	2.054270	1.392605	0.665154
H	2.483150	1.206115	-0.198643
H	1.118338	1.519582	0.454950
O	-2.337132	-1.222609	2.397277
H	-2.954295	-1.519121	3.072492
H	-1.573589	-0.813187	2.885705
O	-0.304938	-0.432497	-1.725607
H	-1.193465	-0.846872	-1.781748
H	-0.409008	0.263604	-1.050739
O	3.167584	0.812099	-1.759487
H	3.285963	-0.169373	-1.750640
H	4.048683	1.178270	-1.880095
O	1.761094	-0.911194	1.943623
H	1.944522	-0.051794	1.480217
H	2.597967	-1.173345	2.340429
O	-1.633001	-3.141307	0.514527
H	-0.699518	-2.970493	0.302333
H	-1.836852	-2.521053	1.243332
O	1.057265	-2.335250	-0.298277
H	1.304880	-1.876906	0.533258
H	0.588067	-1.648712	-0.822611
O	3.414590	-1.868347	-1.662292
H	2.600866	-2.114414	-1.172281
H	0.476390	-0.408074	3.098259
H	3.254086	-2.174562	-2.559473
H	-0.379323	0.849896	3.358512

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.978402
O1	H45	0.979638
H2	O10	0.974506
H3	O12	0.982527
O4	H5	0.976829
O4	H8	0.960864
O6	H7	0.988287
O6	H9	0.984451
O10	H11	0.973576
O12	H13	0.962366
O14	H16	0.979416
O14	H15	0.970548
O17	H19	0.987188
O17	H18	0.962035
O20	H21	0.982274
O20	H22	0.967614
O23	H24	0.961626
O23	H25	0.994578
O26	H27	0.982007
O26	H28	0.975107
O29	H31	0.961750
O29	H30	0.988625
O32	H33	0.993458
O32	H34	0.962567
O35	H36	0.972417
O35	H37	0.978482
O38	H39	0.981246
O38	H40	0.983060
O41	H44	0.961490
O41	H42	0.981227

Solvation input


CPCM Dielectric	-0.10050249Eh
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	-1144.34514215	Eh
Nuclear Repulsion	1462.35769877	Eh
Electronic Energy	-2606.70284092	Eh
One Electron Energy	-4493.76733502	Eh
Two Electron Energy	1887.06449410	Eh
Potential Energy	-2281.43681029	Eh
Kinetic Energy	1137.09166814	Eh
Virial Ratio	2.00637897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80931	0.26372	1.07303
y	-0.88334	-0.07988	-0.96321
z	-1.29472	-0.09688	-1.39160
μ [Debye]			5.09358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34514215	Eh
Dispersion correction	-0.02073446	Eh
Final Single Point Energy	-1144.21909316	Eh
CPCM Dielectric	-0.10050249	Eh
Nuclear Repulsion	1462.35769877	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.285858	-0.083655	3.622097
H	0.401438	0.746739	-2.986107
H	0.032597	2.751421	-2.518498
O	-0.527318	2.527890	2.722028
H	-0.668754	2.309868	1.779889
O	-0.863941	1.697032	0.106412
H	-1.776052	1.321084	0.170308
H	0.387871	2.819720	2.760179
H	-0.857342	2.361312	-0.620440
O	0.931147	1.475432	-3.358115
H	1.783480	1.364629	-2.899933
O	-0.521922	3.375147	-1.999372
H	-1.344232	3.436986	-2.495101
O	-3.258842	0.481435	0.414047
H	-3.249610	-0.152588	-0.320833
H	-3.003235	-0.067684	1.183793
O	-2.729405	-1.649520	-1.451976
H	-3.145839	-2.186850	-2.132685
H	-2.388631	-2.277959	-0.770278
O	2.049829	1.385065	0.670867
H	2.479034	1.201154	-0.193254
H	1.113688	1.512223	0.460889
O	-2.334907	-1.218720	2.396154
H	-2.953681	-1.515066	3.070240
H	-1.574129	-0.804804	2.885830
O	-0.306280	-0.437620	-1.728828
H	-1.195484	-0.851094	-1.781457
H	-0.406999	0.258537	-1.053271
O	3.162723	0.817742	-1.756709
H	3.284068	-0.163536	-1.749671
H	4.042948	1.186799	-1.877286
O	1.753525	-0.922086	1.941064
H	1.937106	-0.057877	1.486258
H	2.589651	-1.185191	2.339191
O	-1.631520	-3.139000	0.517415
H	-0.698392	-2.969649	0.302850
H	-1.833585	-2.515989	1.244508
O	1.059197	-2.338044	-0.308129
H	1.306148	-1.882236	0.525191
H	0.588643	-1.650057	-0.830379
O	3.417356	-1.862250	-1.665156
H	2.603518	-2.110423	-1.175877
H	0.472757	-0.406506	3.095324
H	3.257584	-2.167587	-2.563115
H	-0.378642	0.855246	3.356730

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.978376
O1	H45	0.980083
H2	O10	0.974667
H3	O12	0.982862
O4	H5	0.977325
O4	H8	0.961349
O6	H7	0.988618
O6	H9	0.984696
O10	H11	0.974002
O12	H13	0.962167
O14	H16	0.979477
O14	H15	0.970628
O17	H19	0.987813
O17	H18	0.962032
O20	H21	0.982214
O20	H22	0.967791
O23	H24	0.961818
O23	H25	0.994933
O26	H27	0.982046
O26	H28	0.975272
O29	H31	0.962049
O29	H30	0.988777
O32	H33	0.993684
O32	H34	0.962723
O35	H36	0.972340
O35	H37	0.978589
O38	H39	0.981411
O38	H40	0.983612
O41	H44	0.961815
O41	H42	0.981487

Solvation input


CPCM Dielectric	-0.10043401Eh
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	-1144.34541578	Eh
Nuclear Repulsion	1463.11896819	Eh
Electronic Energy	-2607.46438397	Eh
One Electron Energy	-4495.29249588	Eh
Two Electron Energy	1887.82811191	Eh
Potential Energy	-2281.42956045	Eh
Kinetic Energy	1137.08414467	Eh
Virial Ratio	2.00638587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81435	0.25902	1.07337
y	-0.87987	-0.07841	-0.95828
z	-1.29066	-0.09236	-1.38303
μ [Debye]			5.07289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34541578	Eh
Dispersion correction	-0.02076011	Eh
Final Single Point Energy	-1144.21912346	Eh
CPCM Dielectric	-0.10043401	Eh
Nuclear Repulsion	1463.11896819	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.288634	-0.074334	3.621300
H	0.399119	0.739766	-2.986403
H	0.030854	2.747548	-2.522361
O	-0.529910	2.536587	2.721908
H	-0.664196	2.318529	1.776736
O	-0.846887	1.692329	0.100746
H	-1.760286	1.318958	0.169617
H	0.383823	2.836749	2.765509
H	-0.843286	2.358295	-0.625303
O	0.927367	1.471877	-3.353791
H	1.778835	1.364688	-2.891136
O	-0.522802	3.371842	-2.001324
H	-1.348746	3.428205	-2.491160
O	-3.241802	0.489814	0.412649
H	-3.240909	-0.146587	-0.320531
H	-2.994191	-0.060747	1.184079
O	-2.731078	-1.653288	-1.445633
H	-3.147532	-2.193483	-2.124125
H	-2.389140	-2.279195	-0.760610
O	2.040419	1.370670	0.683306
H	2.469783	1.197536	-0.182875
H	1.103685	1.497246	0.474155
O	-2.331942	-1.210384	2.393570
H	-2.953060	-1.506610	3.066272
H	-1.572605	-0.794623	2.885299
O	-0.308819	-0.446471	-1.733774
H	-1.199502	-0.857297	-1.781783
H	-0.403610	0.250376	-1.057358
O	3.154082	0.828634	-1.750394
H	3.280743	-0.152451	-1.749226
H	4.032489	1.203634	-1.871666
O	1.739533	-0.941239	1.939088
H	1.926900	-0.074801	1.489070
H	2.573825	-1.208957	2.338785
O	-1.628513	-3.134148	0.522543
H	-0.696217	-2.968802	0.302391
H	-1.826183	-2.508652	1.248943
O	1.064579	-2.344925	-0.324817
H	1.305645	-1.892982	0.512688
H	0.589821	-1.657043	-0.845178
O	3.422493	-1.849359	-1.670977
H	2.608676	-2.103901	-1.183791
H	0.467932	-0.403423	3.095916
H	3.267382	-2.155374	-2.570459
H	-0.378182	0.865418	3.354998

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.978121
O1	H45	0.980851
H2	O10	0.974683
H3	O12	0.983747
O4	H5	0.979251
O4	H8	0.962760
O6	H7	0.989165
O6	H9	0.985226
O10	H11	0.974955
O12	H13	0.961925
O14	H16	0.979557
O14	H15	0.970855
O17	H19	0.988907
O17	H18	0.962079
O20	H21	0.982140
O20	H22	0.968110
O23	H24	0.962323
O23	H25	0.995614
O26	H27	0.982038
O26	H28	0.975766
O29	H31	0.962772
O29	H30	0.989228
O32	H33	0.994152
O32	H34	0.963054
O35	H36	0.972102
O35	H37	0.978762
O38	H39	0.981723
O38	H40	0.984557
O41	H44	0.962690
O41	H42	0.982059

Solvation input


CPCM Dielectric	-0.10019415Eh
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	-1144.34582934	Eh
Nuclear Repulsion	1464.26559299	Eh
Electronic Energy	-2608.61142233	Eh
One Electron Energy	-4497.62356348	Eh
Two Electron Energy	1889.01214116	Eh
Potential Energy	-2281.41923302	Eh
Kinetic Energy	1137.07340368	Eh
Virial Ratio	2.00639574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80381	0.24772	1.05153
y	-0.87663	-0.07676	-0.95339
z	-1.27210	-0.08400	-1.35611
μ [Debye]			4.98976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34582934	Eh
Dispersion correction	-0.0207966	Eh
Final Single Point Energy	-1144.21915858	Eh
CPCM Dielectric	-0.10019415	Eh
Nuclear Repulsion	1464.26559299	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.292381	-0.059365	3.622534
H	0.394944	0.732825	-2.991509
H	0.028410	2.739678	-2.528058
O	-0.533625	2.550117	2.720219
H	-0.655221	2.330187	1.772300
O	-0.822025	1.686653	0.094875
H	-1.736474	1.314587	0.169552
H	0.376711	2.862145	2.772223
H	-0.823010	2.353219	-0.631665
O	0.923407	1.468458	-3.351251
H	1.772514	1.364181	-2.881828
O	-0.524137	3.366152	-2.006473
H	-1.356194	3.410821	-2.487358
O	-3.219811	0.502138	0.411767
H	-3.228570	-0.135391	-0.320488
H	-2.978456	-0.050086	1.184189
O	-2.735524	-1.657772	-1.435298
H	-3.151285	-2.201717	-2.111328
H	-2.386139	-2.281307	-0.750494
O	2.025471	1.348683	0.703632
H	2.457620	1.190313	-0.163863
H	1.088329	1.474399	0.492442
O	-2.327410	-1.198537	2.392019
H	-2.953449	-1.493837	3.061009
H	-1.573372	-0.776618	2.888593
O	-0.313437	-0.458657	-1.741841
H	-1.206352	-0.866339	-1.780164
H	-0.397796	0.240023	-1.065149
O	3.140767	0.844615	-1.740390
H	3.278351	-0.135666	-1.746978
H	4.014717	1.230846	-1.862755
O	1.719922	-0.970270	1.937151
H	1.913246	-0.101536	1.492745
H	2.550503	-1.244952	2.340225
O	-1.624641	-3.127751	0.531570
H	-0.693438	-2.970781	0.302106
H	-1.814816	-2.496147	1.255022
O	1.073381	-2.355535	-0.349228
H	1.305123	-1.910213	0.494633
H	0.591877	-1.668075	-0.865302
O	3.430249	-1.829715	-1.679963
H	2.615397	-2.094729	-1.198887
H	0.458044	-0.402387	3.097557
H	3.284153	-2.132983	-2.582424
H	-0.375257	0.880191	3.351384

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.977958
O1	H45	0.981405
H2	O10	0.974599
H3	O12	0.984799
O4	H5	0.980666
O4	H8	0.963731
O6	H7	0.990064
O6	H9	0.985988
O10	H11	0.975815
O12	H13	0.962063
O14	H16	0.979714
O14	H15	0.970936
O17	H19	0.989860
O17	H18	0.962159
O20	H21	0.982029
O20	H22	0.968835
O23	H24	0.962639
O23	H25	0.996581
O26	H27	0.982329
O26	H28	0.976311
O29	H31	0.963294
O29	H30	0.989911
O32	H33	0.994771
O32	H34	0.963215
O35	H36	0.971819
O35	H37	0.979016
O38	H39	0.981895
O38	H40	0.985282
O41	H44	0.963199
O41	H42	0.982675

Solvation input


CPCM Dielectric	-0.10014428Eh
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	-1144.34622607	Eh
Nuclear Repulsion	1465.56864051	Eh
Electronic Energy	-2609.91486659	Eh
One Electron Energy	-4500.24764619	Eh
Two Electron Energy	1890.33277961	Eh
Potential Energy	-2281.40640482	Eh
Kinetic Energy	1137.06017875	Eh
Virial Ratio	2.00640779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79882	0.23042	1.02924
y	-0.88045	-0.07533	-0.95578
z	-1.25929	-0.07432	-1.33361
μ [Debye]			4.92307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34622607	Eh
Dispersion correction	-0.02084039	Eh
Final Single Point Energy	-1144.21915555	Eh
CPCM Dielectric	-0.10014428	Eh
Nuclear Repulsion	1465.56864051	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.292404	-0.058638	3.624680
H	0.394851	0.735531	-2.997068
H	0.028220	2.738140	-2.530755
O	-0.532165	2.551771	2.720466
H	-0.656090	2.330678	1.773733
O	-0.822483	1.688106	0.097757
H	-1.736468	1.314990	0.170403
H	0.378287	2.861526	2.769560
H	-0.822847	2.353273	-0.629868
O	0.925420	1.469477	-3.356237
H	1.772925	1.365097	-2.884518
O	-0.524704	3.363856	-2.008845
H	-1.356772	3.407434	-2.489625
O	-3.221805	0.501887	0.412006
H	-3.229618	-0.134314	-0.321069
H	-2.978582	-0.050027	1.183904
O	-2.734915	-1.656232	-1.436555
H	-3.151149	-2.200895	-2.111743
H	-2.390396	-2.279041	-0.749457
O	2.024515	1.346588	0.705116
H	2.456981	1.188440	-0.161843
H	1.087668	1.473753	0.492572
O	-2.327893	-1.198003	2.393320
H	-2.953992	-1.492536	3.062322
H	-1.572524	-0.779016	2.889852
O	-0.313391	-0.457530	-1.742588
H	-1.206000	-0.865866	-1.780128
H	-0.397254	0.241030	-1.066159
O	3.140829	0.845203	-1.739871
H	3.278958	-0.134867	-1.746537
H	4.014135	1.232152	-1.861582
O	1.720248	-0.971990	1.938676
H	1.912631	-0.103495	1.493596
H	2.550396	-1.246439	2.342212
O	-1.624561	-3.128545	0.532208
H	-0.693257	-2.972345	0.303925
H	-1.816141	-2.496868	1.255004
O	1.074777	-2.357164	-0.349387
H	1.306701	-1.912582	0.494351
H	0.592951	-1.670037	-0.864521
O	3.431339	-1.828352	-1.681155
H	2.616913	-2.094052	-1.200240
H	0.458122	-0.401870	3.100526
H	3.284861	-2.128571	-2.584166
H	-0.375978	0.880220	3.352788

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.977668
O1	H45	0.981002
H2	O10	0.974260
H3	O12	0.984701
O4	H5	0.980073
O4	H8	0.962954
O6	H7	0.989880
O6	H9	0.985842
O10	H11	0.975540
O12	H13	0.961970
O14	H16	0.979588
O14	H15	0.970676
O17	H19	0.989287
O17	H18	0.962178
O20	H21	0.981660
O20	H22	0.969035
O23	H24	0.962452
O23	H25	0.996332
O26	H27	0.982292
O26	H28	0.976000
O29	H31	0.962916
O29	H30	0.989778
O32	H33	0.994681
O32	H34	0.962969
O35	H36	0.971514
O35	H37	0.978853
O38	H39	0.981497
O38	H40	0.984715
O41	H44	0.962817
O41	H42	0.982428

Solvation input


CPCM Dielectric	-0.10017877Eh
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	-1144.34609395	Eh
Nuclear Repulsion	1465.17470317	Eh
Electronic Energy	-2609.52079712	Eh
One Electron Energy	-4499.44006510	Eh
Two Electron Energy	1889.91926797	Eh
Potential Energy	-2281.41050294	Eh
Kinetic Energy	1137.06440899	Eh
Virial Ratio	2.00640393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79233	0.22929	1.02162
y	-0.88349	-0.07703	-0.96052
z	-1.25996	-0.07715	-1.33710
μ [Debye]			4.92490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34609395	Eh
Dispersion correction	-0.02082768	Eh
Final Single Point Energy	-1144.21918047	Eh
CPCM Dielectric	-0.10017877	Eh
Nuclear Repulsion	1465.17470317	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.293767	-0.049291	3.632064
H	0.394909	0.737784	-3.014991
H	0.025579	2.730021	-2.543004
O	-0.531217	2.561227	2.719753
H	-0.651285	2.337992	1.774483
O	-0.811485	1.690079	0.101530
H	-1.724919	1.315894	0.173770
H	0.376666	2.875074	2.769575
H	-0.813117	2.351313	-0.629437
O	0.929519	1.469868	-3.369892
H	1.771187	1.368782	-2.887628
O	-0.526796	3.354368	-2.018882
H	-1.363444	3.388942	-2.492704
O	-3.215001	0.508180	0.412865
H	-3.227508	-0.126617	-0.320795
H	-2.973423	-0.044639	1.184723
O	-2.737043	-1.654051	-1.433314
H	-3.153325	-2.200916	-2.106733
H	-2.394472	-2.275597	-0.745739
O	2.014949	1.328548	0.719658
H	2.448722	1.181486	-0.147958
H	1.077927	1.457634	0.505170
O	-2.326949	-1.190769	2.396913
H	-2.956386	-1.483230	3.063199
H	-1.574167	-0.771328	2.896405
O	-0.314949	-0.461977	-1.750022
H	-1.208813	-0.868567	-1.780175
H	-0.390988	0.236889	-1.074126
O	3.133988	0.856113	-1.733459
H	3.277930	-0.122964	-1.745879
H	4.003758	1.249602	-1.854041
O	1.710790	-0.992451	1.943024
H	1.905441	-0.125342	1.496317
H	2.538281	-1.269663	2.349013
O	-1.624224	-3.128003	0.539910
H	-0.693696	-2.977919	0.307049
H	-1.812302	-2.492249	1.259744
O	1.083861	-2.366663	-0.362090
H	1.308174	-1.926081	0.484986
H	0.597495	-1.681771	-0.873672
O	3.438693	-1.813353	-1.689144
H	2.625110	-2.086866	-1.211991
H	0.453395	-0.400494	3.109420
H	3.296889	-2.106737	-2.594469
H	-0.373412	0.887770	3.355751

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.977114
O1	H45	0.980192
H2	O10	0.973504
H3	O12	0.984699
O4	H5	0.978665
O4	H8	0.961891
O6	H7	0.989745
O6	H9	0.985670
O10	H11	0.975296
O12	H13	0.962124
O14	H16	0.979660
O14	H15	0.970248
O17	H19	0.988147
O17	H18	0.962208
O20	H21	0.981093
O20	H22	0.969886
O23	H24	0.962113
O23	H25	0.996044
O26	H27	0.982455
O26	H28	0.975208
O29	H31	0.962223
O29	H30	0.989679
O32	H33	0.994643
O32	H34	0.962505
O35	H36	0.970892
O35	H37	0.978630
O38	H39	0.980799
O38	H40	0.983537
O41	H44	0.962183
O41	H42	0.982040

Solvation input


CPCM Dielectric	-0.10033105Eh
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	-1144.34582907	Eh
Nuclear Repulsion	1464.59547768	Eh
Electronic Energy	-2608.94130675	Eh
One Electron Energy	-4498.25972357	Eh
Two Electron Energy	1889.31841681	Eh
Potential Energy	-2281.42169810	Eh
Kinetic Energy	1137.07586904	Eh
Virial Ratio	2.00639356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77366	0.21778	0.99143
y	-0.88684	-0.08166	-0.96850
z	-1.25817	-0.08184	-1.34001
μ [Debye]			4.90018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34582907	Eh
Dispersion correction	-0.02080904	Eh
Final Single Point Energy	-1144.21919419	Eh
CPCM Dielectric	-0.10033105	Eh
Nuclear Repulsion	1464.59547768	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF79_orca
O	-0.293767	-0.049291	3.632064
H	0.394909	0.737784	-3.014991
H	0.025579	2.730021	-2.543004
O	-0.531217	2.561227	2.719753
H	-0.651285	2.337992	1.774483
O	-0.811485	1.690079	0.101530
H	-1.724919	1.315894	0.173770
H	0.376666	2.875074	2.769575
H	-0.813117	2.351313	-0.629437
O	0.929519	1.469868	-3.369892
H	1.771187	1.368782	-2.887628
O	-0.526796	3.354368	-2.018882
H	-1.363444	3.388942	-2.492704
O	-3.215001	0.508180	0.412865
H	-3.227508	-0.126617	-0.320795
H	-2.973423	-0.044639	1.184723
O	-2.737043	-1.654051	-1.433314
H	-3.153325	-2.200916	-2.106733
H	-2.394472	-2.275597	-0.745739
O	2.014949	1.328548	0.719658
H	2.448722	1.181486	-0.147958
H	1.077927	1.457634	0.505170
O	-2.326949	-1.190769	2.396913
H	-2.956386	-1.483230	3.063199
H	-1.574167	-0.771328	2.896405
O	-0.314949	-0.461977	-1.750022
H	-1.208813	-0.868567	-1.780175
H	-0.390988	0.236889	-1.074126
O	3.133988	0.856113	-1.733459
H	3.277930	-0.122964	-1.745879
H	4.003758	1.249602	-1.854041
O	1.710790	-0.992451	1.943024
H	1.905441	-0.125342	1.496317
H	2.538281	-1.269663	2.349013
O	-1.624224	-3.128003	0.539910
H	-0.693696	-2.977919	0.307049
H	-1.812302	-2.492249	1.259744
O	1.083861	-2.366663	-0.362090
H	1.308174	-1.926081	0.484986
H	0.597495	-1.681771	-0.873672
O	3.438693	-1.813353	-1.689144
H	2.625110	-2.086866	-1.211991
H	0.453395	-0.400494	3.109420
H	3.296889	-2.106737	-2.594469
H	-0.373412	0.887770	3.355751

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H43	0.977114
O1	H45	0.980192
H2	O10	0.973504
H3	O12	0.984699
O4	H5	0.978665
O4	H8	0.961891
O6	H7	0.989745
O6	H9	0.985670
O10	H11	0.975296
O12	H13	0.962124
O14	H16	0.979660
O14	H15	0.970248
O17	H19	0.988147
O17	H18	0.962208
O20	H21	0.981093
O20	H22	0.969886
O23	H24	0.962113
O23	H25	0.996044
O26	H27	0.982455
O26	H28	0.975208
O29	H31	0.962223
O29	H30	0.989679
O32	H33	0.994643
O32	H34	0.962505
O35	H36	0.970892
O35	H37	0.978630
O38	H39	0.980799
O38	H40	0.983537
O41	H44	0.962183
O41	H42	0.982040

Solvation input


CPCM Dielectric	-0.10033261Eh
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	-1144.34588243	Eh
Nuclear Repulsion	1464.59547768	Eh
Electronic Energy	-2608.94136012	Eh
One Electron Energy	-4498.26269010	Eh
Two Electron Energy	1889.32132998	Eh
Potential Energy	-2281.42506691	Eh
Kinetic Energy	1137.07918448	Eh
Virial Ratio	2.00639067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77366	0.21784	0.99150
y	-0.88684	-0.08178	-0.96862
z	-1.25817	-0.08202	-1.34019
μ [Debye]			4.90073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34588243	Eh
Dispersion correction	-0.02080904	Eh
Final Single Point Energy	-1144.21924755	Eh
CPCM Dielectric	-0.10033261	Eh
Nuclear Repulsion	1464.59547768	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF79_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496841
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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