/15H2O/15-agua/water CONF777

Title:	/15H2O/15-agua/water CONF777_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496839
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 )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF777_orca
O	-0.574422	-0.524776	1.284182
H	-0.540655	3.477604	-0.268639
H	2.673354	1.642187	1.730395
O	3.627282	0.151638	-1.139213
H	4.342992	0.397582	-1.732875
O	1.764498	2.095776	-1.085445
H	1.860243	2.294146	-0.127600
H	2.962252	0.881938	-1.195144
H	0.970733	1.525443	-1.147356
O	-1.351419	3.456466	0.251168
H	-1.104964	2.937770	1.046463
O	2.161301	2.468634	1.617356
H	1.273009	2.270215	1.967026
O	-2.298386	-3.353331	-1.356400
H	-1.490256	-2.931518	-1.716691
H	-2.006940	-4.222003	-1.063179
O	-2.797483	-1.921630	0.946293
H	-3.428072	-1.230225	0.652812
H	-2.620464	-2.450511	0.138841
O	-2.735641	1.705090	-1.229048
H	-2.307836	2.403459	-0.672539
H	-3.035294	2.151239	-2.027674
O	-4.524951	0.031490	0.025870
H	-3.918999	0.663367	-0.411784
H	-4.946214	-0.436017	-0.701960
O	2.412960	-2.346029	-1.012480
H	2.851497	-1.487531	-1.171864
H	1.574401	-2.299775	-1.511694
O	-0.351663	0.324346	-1.249275
H	-0.400036	0.025827	-0.306297
H	-1.207785	0.776688	-1.399047
O	1.723473	-1.913148	1.526468
H	1.772302	-2.737239	2.021123
H	1.962354	-2.141400	0.589700
O	-0.473793	1.903181	2.327915
H	-0.563025	0.966411	2.024237
H	-0.815145	1.934001	3.226856
O	-0.051422	-2.097252	-2.287685
H	-0.203718	-1.164198	-1.989317
H	-0.003484	-2.057683	-3.248594
O	3.685197	0.130600	1.695948
H	3.843765	0.155164	0.735599
H	-1.389348	-1.089953	1.210637
H	3.030054	-0.583307	1.791036
H	0.199168	-1.112854	1.435559

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	0.994454
O1	H45	0.983459
H2	O10	0.963319
H3	O12	0.978770
O4	H8	0.989308
O4	H5	0.961854
O6	H7	0.982845
O6	H9	0.979375
O10	H11	0.980959
O12	H13	0.975039
O14	H16	0.962034
O14	H15	0.980209
O17	H19	0.981341
O17	H18	0.980721
O20	H21	0.990171
O20	H22	0.962624
O23	H24	0.978768
O23	H25	0.962165
O26	H27	0.977106
O26	H28	0.977003
O29	H30	0.990283
O29	H31	0.979791
O32	H33	0.962390
O32	H34	0.993326
O35	H36	0.988798
O35	H37	0.962063
O38	H40	0.962917
O38	H39	0.991366
O41	H42	0.973662
O41	H44	0.973610

Solvation input


CPCM Dielectric	-0.10584061Eh
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	-1144.34454857	Eh
Nuclear Repulsion	1447.82456359	Eh
Electronic Energy	-2592.16911215	Eh
One Electron Energy	-4465.38147571	Eh
Two Electron Energy	1873.21236356	Eh
Potential Energy	-2281.45300328	Eh
Kinetic Energy	1137.10845471	Eh
Virial Ratio	2.00636359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91324	-0.49984	-1.41308
y	-1.38445	-0.09039	-1.47484
z	-2.29172	-0.26642	-2.55814
μ [Debye]			8.32066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34454857	Eh
Dispersion correction	-0.02020853	Eh
Final Single Point Energy	-1144.21992467	Eh
CPCM Dielectric	-0.10584061	Eh
Nuclear Repulsion	1447.82456359	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF777_orca
O	-0.574378	-0.524564	1.282901
H	-0.539233	3.477068	-0.267961
H	2.673367	1.642853	1.731596
O	3.625717	0.151137	-1.140419
H	4.344201	0.395687	-1.731350
O	1.763110	2.096240	-1.086005
H	1.860360	2.291891	-0.127805
H	2.968374	0.888921	-1.189485
H	0.971065	1.523842	-1.147914
O	-1.350785	3.458033	0.250619
H	-1.107615	2.937538	1.045753
O	2.160150	2.468516	1.618046
H	1.271653	2.268704	1.966361
O	-2.299417	-3.357131	-1.354574
H	-1.499695	-2.928032	-1.726212
H	-1.995891	-4.220511	-1.059057
O	-2.796327	-1.923323	0.946052
H	-3.426037	-1.229779	0.656156
H	-2.623978	-2.450424	0.136986
O	-2.735370	1.706264	-1.228789
H	-2.307133	2.406914	-0.675575
H	-3.038406	2.150281	-2.027396
O	-4.521249	0.032666	0.029652
H	-3.916434	0.660522	-0.415632
H	-4.957234	-0.429190	-0.693186
O	2.411280	-2.346671	-1.013575
H	2.855222	-1.490553	-1.170990
H	1.573726	-2.294783	-1.513787
O	-0.352541	0.323677	-1.250390
H	-0.400550	0.025147	-0.307417
H	-1.208697	0.775907	-1.399504
O	1.722183	-1.914367	1.525691
H	1.769263	-2.737589	2.021938
H	1.972018	-2.143087	0.591876
O	-0.475697	1.903600	2.327134
H	-0.560630	0.966152	2.024128
H	-0.817748	1.933581	3.225815
O	-0.053105	-2.099249	-2.287167
H	-0.199346	-1.164918	-1.990453
H	-0.002018	-2.061009	-3.247913
O	3.684267	0.130140	1.696572
H	3.844080	0.156681	0.736372
H	-1.389206	-1.089779	1.209517
H	3.029249	-0.584105	1.789374
H	0.198867	-1.113030	1.433692

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	0.994383
O1	H45	0.983330
H2	O10	0.963278
H3	O12	0.978777
O4	H8	0.989360
O4	H5	0.961885
O6	H7	0.982794
O6	H9	0.979187
O10	H11	0.980961
O12	H13	0.975026
O14	H16	0.961709
O14	H15	0.980712
O17	H19	0.980881
O17	H18	0.980601
O20	H21	0.990123
O20	H22	0.962681
O23	H24	0.978919
O23	H25	0.962231
O26	H27	0.977140
O26	H28	0.976935
O29	H30	0.990264
O29	H31	0.979668
O32	H33	0.962378
O32	H34	0.993348
O35	H36	0.988855
O35	H37	0.962042
O38	H40	0.962863
O38	H39	0.991161
O41	H42	0.973770
O41	H44	0.973554

Solvation input


CPCM Dielectric	-0.10571076Eh
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	-1144.34452879	Eh
Nuclear Repulsion	1447.78781758	Eh
Electronic Energy	-2592.13234637	Eh
One Electron Energy	-4465.32399271	Eh
Two Electron Energy	1873.19164634	Eh
Potential Energy	-2281.45421668	Eh
Kinetic Energy	1137.10968788	Eh
Virial Ratio	2.00636248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89402	-0.50005	-1.39407
y	-1.36926	-0.09107	-1.46033
z	-2.29196	-0.26629	-2.55826
μ [Debye]			8.28356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34452879	Eh
Dispersion correction	-0.02020413	Eh
Final Single Point Energy	-1144.21991769	Eh
CPCM Dielectric	-0.10571076	Eh
Nuclear Repulsion	1447.78781758	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF777_orca
O	-0.573800	-0.524795	1.282198
H	-0.538706	3.477176	-0.268551
H	2.671976	1.642056	1.732426
O	3.627685	0.152066	-1.138535
H	4.344857	0.397864	-1.730487
O	1.764589	2.096714	-1.085334
H	1.859997	2.292301	-0.127011
H	2.964742	0.884287	-1.192906
H	0.972445	1.524563	-1.148763
O	-1.350644	3.458422	0.249416
H	-1.107887	2.938923	1.045339
O	2.159621	2.468204	1.618957
H	1.270710	2.269087	1.966610
O	-2.299001	-3.358084	-1.356573
H	-1.497720	-2.929398	-1.724904
H	-1.995607	-4.219990	-1.056793
O	-2.795731	-1.924047	0.945282
H	-3.425967	-1.230930	0.655530
H	-2.623075	-2.450861	0.136092
O	-2.735278	1.705840	-1.229616
H	-2.307605	2.406485	-0.675893
H	-3.039920	2.150354	-2.027334
O	-4.520044	0.034811	0.033486
H	-3.914555	0.660725	-0.413807
H	-4.961715	-0.424281	-0.687673
O	2.413679	-2.346678	-1.013666
H	2.854664	-1.489145	-1.171170
H	1.575254	-2.297329	-1.512912
O	-0.351669	0.323771	-1.251232
H	-0.400159	0.025222	-0.308236
H	-1.207502	0.776591	-1.400442
O	1.723627	-1.914436	1.525358
H	1.769161	-2.738407	2.020513
H	1.966238	-2.143294	0.589770
O	-0.476776	1.903380	2.326376
H	-0.562936	0.966388	2.022381
H	-0.819347	1.932909	3.224880
O	-0.051859	-2.099518	-2.287770
H	-0.202179	-1.166126	-1.990468
H	-0.000721	-2.060601	-3.248463
O	3.684350	0.130394	1.697840
H	3.845095	0.156771	0.737863
H	-1.388054	-1.090817	1.208287
H	3.029428	-0.583983	1.790091
H	0.199782	-1.112712	1.433517

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	0.994411
O1	H45	0.983348
H2	O10	0.963268
H3	O12	0.978725
O4	H8	0.989241
O4	H5	0.961852
O6	H7	0.982721
O6	H9	0.979220
O10	H11	0.980971
O12	H13	0.975025
O14	H16	0.961664
O14	H15	0.980556
O17	H19	0.980883
O17	H18	0.980594
O20	H21	0.990160
O20	H22	0.962680
O23	H24	0.979008
O23	H25	0.962242
O26	H27	0.977056
O26	H28	0.977056
O29	H30	0.990315
O29	H31	0.979673
O32	H33	0.962382
O32	H34	0.993258
O35	H36	0.988833
O35	H37	0.962048
O38	H40	0.962840
O38	H39	0.991063
O41	H42	0.973699
O41	H44	0.973534

Solvation input


CPCM Dielectric	-0.10583921Eh
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	-1144.34449225	Eh
Nuclear Repulsion	1447.68810681	Eh
Electronic Energy	-2592.03259906	Eh
One Electron Energy	-4465.11387924	Eh
Two Electron Energy	1873.08128018	Eh
Potential Energy	-2281.45372883	Eh
Kinetic Energy	1137.10923658	Eh
Virial Ratio	2.00636285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92126	-0.50099	-1.42225
y	-1.37194	-0.09107	-1.46301
z	-2.29306	-0.26656	-2.55962
μ [Debye]			8.32020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34449225	Eh
Dispersion correction	-0.0202029	Eh
Final Single Point Energy	-1144.21990909	Eh
CPCM Dielectric	-0.10583921	Eh
Nuclear Repulsion	1447.68810681	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF777_orca
O	-0.573676	-0.525088	1.281105
H	-0.539041	3.477787	-0.269958
H	2.671417	1.642112	1.733171
O	3.627227	0.151368	-1.139828
H	4.346353	0.396562	-1.729660
O	1.764811	2.097155	-1.085002
H	1.860472	2.294495	-0.127068
H	2.967939	0.887073	-1.191357
H	0.972735	1.524750	-1.147139
O	-1.350912	3.458769	0.248133
H	-1.107822	2.939067	1.043791
O	2.158427	2.467815	1.619368
H	1.269772	2.268381	1.967451
O	-2.298433	-3.358222	-1.356230
H	-1.495873	-2.930822	-1.722604
H	-1.996526	-4.221408	-1.058442
O	-2.796273	-1.923618	0.945484
H	-3.426361	-1.230934	0.654071
H	-2.621573	-2.451300	0.137105
O	-2.736502	1.705170	-1.229873
H	-2.308223	2.405565	-0.676259
H	-3.040095	2.149359	-2.028139
O	-4.522008	0.037589	0.037181
H	-3.915311	0.664916	-0.406471
H	-4.957245	-0.423822	-0.685944
O	2.414096	-2.347147	-1.014064
H	2.855000	-1.489751	-1.172365
H	1.575073	-2.297869	-1.512309
O	-0.351358	0.324165	-1.252138
H	-0.399751	0.025026	-0.309314
H	-1.207590	0.776299	-1.401274
O	1.722961	-1.914884	1.524651
H	1.769045	-2.738265	2.020741
H	1.967779	-2.144045	0.589711
O	-0.478329	1.902972	2.325313
H	-0.563905	0.965827	2.021747
H	-0.820824	1.932620	3.223856
O	-0.052334	-2.099351	-2.288857
H	-0.201318	-1.165538	-1.992186
H	-0.000606	-2.061173	-3.249574
O	3.684146	0.130255	1.698009
H	3.843730	0.155966	0.737903
H	-1.388255	-1.090770	1.208046
H	3.028876	-0.583692	1.791459
H	0.199736	-1.113507	1.431432

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	0.994421
O1	H45	0.983362
H2	O10	0.963283
H3	O12	0.978721
O4	H8	0.989231
O4	H5	0.961855
O6	H7	0.982716
O6	H9	0.979231
O10	H11	0.980946
O12	H13	0.975009
O14	H16	0.961725
O14	H15	0.980308
O17	H19	0.981043
O17	H18	0.980685
O20	H21	0.990184
O20	H22	0.962653
O23	H24	0.979003
O23	H25	0.961895
O26	H27	0.977028
O26	H28	0.977055
O29	H30	0.990325
O29	H31	0.979694
O32	H33	0.962385
O32	H34	0.993259
O35	H36	0.988795
O35	H37	0.962061
O38	H40	0.962866
O38	H39	0.991068
O41	H42	0.973618
O41	H44	0.973567

Solvation input


CPCM Dielectric	-0.10578835Eh
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	-1144.34447098	Eh
Nuclear Repulsion	1447.60467903	Eh
Electronic Energy	-2591.94915001	Eh
One Electron Energy	-4464.94489305	Eh
Two Electron Energy	1872.99574304	Eh
Potential Energy	-2281.45330292	Eh
Kinetic Energy	1137.10883194	Eh
Virial Ratio	2.00636319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90401	-0.49854	-1.40255
y	-1.37422	-0.09159	-1.46581
z	-2.28573	-0.26620	-2.55193
μ [Debye]			8.28646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34447098	Eh
Dispersion correction	-0.02020051	Eh
Final Single Point Energy	-1144.21992319	Eh
CPCM Dielectric	-0.10578835	Eh
Nuclear Repulsion	1447.60467903	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF777_orca
O	-0.573676	-0.525088	1.281105
H	-0.539041	3.477787	-0.269958
H	2.671417	1.642112	1.733171
O	3.627227	0.151368	-1.139828
H	4.346353	0.396562	-1.729660
O	1.764811	2.097155	-1.085002
H	1.860472	2.294495	-0.127068
H	2.967939	0.887073	-1.191357
H	0.972735	1.524750	-1.147139
O	-1.350912	3.458769	0.248133
H	-1.107822	2.939067	1.043791
O	2.158427	2.467815	1.619368
H	1.269772	2.268381	1.967451
O	-2.298433	-3.358222	-1.356230
H	-1.495873	-2.930822	-1.722604
H	-1.996526	-4.221408	-1.058442
O	-2.796273	-1.923618	0.945484
H	-3.426361	-1.230934	0.654071
H	-2.621573	-2.451300	0.137105
O	-2.736502	1.705170	-1.229873
H	-2.308223	2.405565	-0.676259
H	-3.040095	2.149359	-2.028139
O	-4.522008	0.037589	0.037181
H	-3.915311	0.664916	-0.406471
H	-4.957245	-0.423822	-0.685944
O	2.414096	-2.347147	-1.014064
H	2.855000	-1.489751	-1.172365
H	1.575073	-2.297869	-1.512309
O	-0.351358	0.324165	-1.252138
H	-0.399751	0.025026	-0.309314
H	-1.207590	0.776299	-1.401274
O	1.722961	-1.914884	1.524651
H	1.769045	-2.738265	2.020741
H	1.967779	-2.144045	0.589711
O	-0.478329	1.902972	2.325313
H	-0.563905	0.965827	2.021747
H	-0.820824	1.932620	3.223856
O	-0.052334	-2.099351	-2.288857
H	-0.201318	-1.165538	-1.992186
H	-0.000606	-2.061173	-3.249574
O	3.684146	0.130255	1.698009
H	3.843730	0.155966	0.737903
H	-1.388255	-1.090770	1.208046
H	3.028876	-0.583692	1.791459
H	0.199736	-1.113507	1.431432

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	0.994421
O1	H45	0.983362
H2	O10	0.963283
H3	O12	0.978721
O4	H8	0.989231
O4	H5	0.961855
O6	H7	0.982716
O6	H9	0.979231
O10	H11	0.980946
O12	H13	0.975009
O14	H16	0.961725
O14	H15	0.980308
O17	H19	0.981043
O17	H18	0.980685
O20	H21	0.990184
O20	H22	0.962653
O23	H24	0.979003
O23	H25	0.961895
O26	H27	0.977028
O26	H28	0.977055
O29	H30	0.990325
O29	H31	0.979694
O32	H33	0.962385
O32	H34	0.993259
O35	H36	0.988795
O35	H37	0.962061
O38	H40	0.962866
O38	H39	0.991068
O41	H42	0.973618
O41	H44	0.973567

Solvation input


CPCM Dielectric	-0.10578347Eh
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	-1144.34447972	Eh
Nuclear Repulsion	1447.60467903	Eh
Electronic Energy	-2591.94915876	Eh
One Electron Energy	-4464.94537520	Eh
Two Electron Energy	1872.99621644	Eh
Potential Energy	-2281.45358471	Eh
Kinetic Energy	1137.10910498	Eh
Virial Ratio	2.00636296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90401	-0.49845	-1.40246
y	-1.37422	-0.09170	-1.46592
z	-2.28573	-0.26647	-2.55219
μ [Debye]			8.28700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34447972	Eh
Dispersion correction	-0.02020051	Eh
Final Single Point Energy	-1144.21993194	Eh
CPCM Dielectric	-0.10578347	Eh
Nuclear Repulsion	1447.60467903	Eh

Report data

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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