/15H2O/15-agua/water CONF91

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF91_orca
O	1.926172	2.254304	-0.949265
H	-0.863042	3.414180	-0.441685
H	-0.837083	0.953154	0.779786
O	-0.875401	-0.258242	3.820775
H	-1.080985	-1.077128	3.320814
O	-1.245026	-2.527321	2.305607
H	-1.761999	-2.364958	1.479557
H	-1.321552	-0.347908	4.668525
H	-1.587860	-3.342682	2.685558
O	-0.527902	3.441996	-1.343877
H	-1.118113	2.829938	-1.842816
O	-0.692652	0.269105	0.078201
H	-0.432197	0.751345	-0.713494
O	-0.946324	1.977110	2.132692
H	-1.012724	1.263160	2.795718
H	0.003657	2.206038	2.123538
O	-2.455103	-1.858437	-0.015404
H	-1.987595	-1.001134	-0.024061
H	-2.012295	-2.344225	-0.734672
O	1.934634	-0.155511	3.219719
H	1.049940	-0.142896	3.623524
H	1.802305	-0.733382	2.442252
O	-0.945176	-2.726335	-2.221722
H	0.012011	-2.739332	-1.973292
H	-1.074357	-3.483565	-2.801045
O	1.980592	0.093829	-2.517029
H	2.620341	0.313835	-3.200818
H	1.981420	0.863099	-1.892321
O	-2.169336	1.759229	-2.698597
H	-1.597470	1.009747	-2.993483
H	-2.392042	2.229286	-3.508410
O	1.823913	2.184579	1.886309
H	1.945253	1.345222	2.394315
H	2.323218	2.854666	2.363639
O	-0.581597	-0.240418	-3.530914
H	-0.813200	-1.096559	-3.125985
H	0.326159	-0.064550	-3.211081
O	1.657527	-2.557087	-1.529558
H	1.862365	-1.690881	-1.925139
H	1.525725	-2.343190	-0.583758
O	1.107933	-1.618397	1.004933
H	0.448406	-2.161782	1.471121
H	1.054884	2.672637	-1.124164
H	0.565846	-0.881859	0.647201
H	1.951027	2.140745	0.018154

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	H45	0.974378
O1	H43	0.982209
H2	O10	0.962831
H3	O12	0.990457
O4	H8	0.962170
O4	H5	0.981224
O6	H7	0.987918
O6	H9	0.962659
O10	H11	0.985852
O12	H13	0.962898
O14	H15	0.976595
O14	H16	0.977218
O17	H18	0.976528
O17	H19	0.974379
O20	H22	0.977702
O20	H21	0.972574
O23	H25	0.962133
O23	H24	0.988986
O26	H28	0.990978
O26	H27	0.961899
O29	H30	0.987781
O29	H31	0.962470
O32	H33	0.988592
O32	H34	0.962375
O35	H36	0.974979
O35	H37	0.978388
O38	H40	0.978602
O38	H39	0.974041
O41	H44	0.981997
O41	H42	0.973434

Solvation input


CPCM Dielectric	-0.09966583Eh
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	-1144.33880600	Eh
Nuclear Repulsion	1462.99148898	Eh
Electronic Energy	-2607.33029498	Eh
One Electron Energy	-4495.86877778	Eh
Two Electron Energy	1888.53848280	Eh
Potential Energy	-2281.39572738	Eh
Kinetic Energy	1137.05692138	Eh
Virial Ratio	2.00640415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33667	-0.03659	-0.37326
y	-0.87047	-0.21616	-1.08663
z	1.19338	0.40100	1.59438
μ [Debye]			4.99521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.338806	Eh
Dispersion correction	-0.02096195	Eh
Final Single Point Energy	-1144.2157172	Eh
CPCM Dielectric	-0.09966583	Eh
Nuclear Repulsion	1462.99148898	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF91_orca
O	1.927453	2.253700	-0.948917
H	-0.862494	3.409537	-0.437671
H	-0.834693	0.949351	0.780424
O	-0.876672	-0.257740	3.819773
H	-1.080797	-1.078949	3.323433
O	-1.244561	-2.526600	2.304906
H	-1.762778	-2.364756	1.479732
H	-1.319446	-0.346915	4.669010
H	-1.582068	-3.344837	2.681630
O	-0.527670	3.439846	-1.339398
H	-1.116498	2.826934	-1.838450
O	-0.693962	0.267971	0.076612
H	-0.429948	0.751197	-0.712365
O	-0.947855	1.977552	2.130400
H	-1.010748	1.264316	2.794634
H	0.001276	2.209009	2.118827
O	-2.454916	-1.858746	-0.014603
H	-1.986953	-1.001683	-0.022994
H	-2.012644	-2.344259	-0.734318
O	1.932896	-0.153428	3.220122
H	1.048140	-0.142210	3.623795
H	1.800981	-0.730998	2.442300
O	-0.945789	-2.725041	-2.222497
H	0.011173	-2.738586	-1.973213
H	-1.075328	-3.483372	-2.800315
O	1.979149	0.093533	-2.517045
H	2.620007	0.312340	-3.200391
H	1.980715	0.862838	-1.892338
O	-2.167639	1.760178	-2.698523
H	-1.596572	1.009915	-2.993096
H	-2.389142	2.230180	-3.508149
O	1.821452	2.184253	1.886277
H	1.945993	1.344267	2.392473
H	2.322351	2.854007	2.362049
O	-0.581686	-0.240979	-3.533377
H	-0.813468	-1.096513	-3.127596
H	0.325557	-0.064788	-3.212460
O	1.655810	-2.555956	-1.528558
H	1.860919	-1.690348	-1.925330
H	1.524717	-2.340685	-0.583180
O	1.107379	-1.616917	1.006283
H	0.448192	-2.161264	1.472118
H	1.058405	2.674533	-1.125894
H	0.563734	-0.882164	0.646950
H	1.950327	2.141687	0.018290

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	H45	0.973940
O1	H43	0.981665
H2	O10	0.962360
H3	O12	0.989664
O4	H8	0.961876
O4	H5	0.981022
O6	H7	0.987752
O6	H9	0.961948
O10	H11	0.985613
O12	H13	0.962131
O14	H15	0.976662
O14	H16	0.977014
O17	H18	0.976533
O17	H19	0.974329
O20	H22	0.977750
O20	H21	0.972559
O23	H25	0.962143
O23	H24	0.988991
O26	H28	0.991005
O26	H27	0.962048
O29	H30	0.987818
O29	H31	0.962008
O32	H33	0.988596
O32	H34	0.962200
O35	H36	0.974843
O35	H37	0.978326
O38	H40	0.978400
O38	H39	0.974051
O41	H44	0.982106
O41	H42	0.973572

Solvation input


CPCM Dielectric	-0.09962281Eh
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	-1144.33882228	Eh
Nuclear Repulsion	1463.30357667	Eh
Electronic Energy	-2607.64239895	Eh
One Electron Energy	-4496.48216159	Eh
Two Electron Energy	1888.83976264	Eh
Potential Energy	-2281.40794251	Eh
Kinetic Energy	1137.06912023	Eh
Virial Ratio	2.00639337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31452	-0.03641	-0.35093
y	-0.87853	-0.21583	-1.09437
z	1.19443	0.40122	1.59565
μ [Debye]			4.99829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33882228	Eh
Dispersion correction	-0.02097203	Eh
Final Single Point Energy	-1144.21567657	Eh
CPCM Dielectric	-0.09962281	Eh
Nuclear Repulsion	1463.30357667	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF91_orca
O	1.931480	2.254171	-0.949575
H	-0.861271	3.400111	-0.428247
H	-0.836778	0.943371	0.779313
O	-0.876224	-0.256679	3.819660
H	-1.083616	-1.076639	3.322953
O	-1.242087	-2.526154	2.304635
H	-1.759818	-2.366352	1.478789
H	-1.316740	-0.346637	4.669681
H	-1.572364	-3.348780	2.676634
O	-0.526393	3.435591	-1.329368
H	-1.115690	2.825676	-1.831078
O	-0.693767	0.264846	0.074635
H	-0.426559	0.749455	-0.711564
O	-0.948280	1.979117	2.125870
H	-1.012294	1.266015	2.790238
H	0.000792	2.210052	2.115632
O	-2.454122	-1.859097	-0.012244
H	-1.985238	-1.002455	-0.022376
H	-2.014146	-2.345097	-0.732968
O	1.930342	-0.150075	3.219550
H	1.045740	-0.139136	3.623735
H	1.797547	-0.728197	2.442158
O	-0.947801	-2.722856	-2.223352
H	0.009149	-2.736291	-1.973710
H	-1.077537	-3.482275	-2.799701
O	1.976870	0.093303	-2.517230
H	2.618919	0.310033	-3.200290
H	1.980084	0.862745	-1.892647
O	-2.163272	1.761188	-2.697255
H	-1.594020	1.010176	-2.993134
H	-2.384264	2.232051	-3.506044
O	1.820068	2.183699	1.883164
H	1.941076	1.346663	2.395390
H	2.320099	2.855441	2.356678
O	-0.581801	-0.242095	-3.538305
H	-0.813644	-1.097292	-3.132064
H	0.325152	-0.066113	-3.216632
O	1.652213	-2.553456	-1.527613
H	1.857596	-1.687648	-1.923908
H	1.521105	-2.338523	-0.582376
O	1.106723	-1.615167	1.008095
H	0.446988	-2.158856	1.474468
H	1.061129	2.670893	-1.125862
H	0.562539	-0.880702	0.648517
H	1.954425	2.141361	0.017142

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	H45	0.973547
O1	H43	0.980941
H2	O10	0.961988
H3	O12	0.988645
O4	H8	0.961604
O4	H5	0.980848
O6	H7	0.987727
O6	H9	0.961343
O10	H11	0.985383
O12	H13	0.961434
O14	H15	0.976728
O14	H16	0.976818
O17	H18	0.976622
O17	H19	0.974278
O20	H22	0.977854
O20	H21	0.972628
O23	H25	0.962147
O23	H24	0.989068
O26	H28	0.991037
O26	H27	0.962169
O29	H30	0.987730
O29	H31	0.961608
O32	H33	0.988761
O32	H34	0.962021
O35	H36	0.974754
O35	H37	0.978267
O38	H40	0.978191
O38	H39	0.974092
O41	H44	0.982279
O41	H42	0.973834

Solvation input


CPCM Dielectric	-0.09965006Eh
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	-1144.33897259	Eh
Nuclear Repulsion	1463.86244906	Eh
Electronic Energy	-2608.20142165	Eh
One Electron Energy	-4497.58065685	Eh
Two Electron Energy	1889.37923521	Eh
Potential Energy	-2281.41991248	Eh
Kinetic Energy	1137.08093989	Eh
Virial Ratio	2.00638304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31591	-0.03842	-0.35433
y	-0.89031	-0.21451	-1.10482
z	1.19643	0.40114	1.59757
μ [Debye]			5.01863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33897259	Eh
Dispersion correction	-0.02099102	Eh
Final Single Point Energy	-1144.21568851	Eh
CPCM Dielectric	-0.09965006	Eh
Nuclear Repulsion	1463.86244906	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF91_orca
O	1.931480	2.254171	-0.949575
H	-0.861271	3.400111	-0.428247
H	-0.836778	0.943371	0.779313
O	-0.876224	-0.256679	3.819660
H	-1.083616	-1.076639	3.322953
O	-1.242087	-2.526154	2.304635
H	-1.759818	-2.366352	1.478789
H	-1.316740	-0.346637	4.669681
H	-1.572364	-3.348780	2.676634
O	-0.526393	3.435591	-1.329368
H	-1.115690	2.825676	-1.831078
O	-0.693767	0.264846	0.074635
H	-0.426559	0.749455	-0.711564
O	-0.948280	1.979117	2.125870
H	-1.012294	1.266015	2.790238
H	0.000792	2.210052	2.115632
O	-2.454122	-1.859097	-0.012244
H	-1.985238	-1.002455	-0.022376
H	-2.014146	-2.345097	-0.732968
O	1.930342	-0.150075	3.219550
H	1.045740	-0.139136	3.623735
H	1.797547	-0.728197	2.442158
O	-0.947801	-2.722856	-2.223352
H	0.009149	-2.736291	-1.973710
H	-1.077537	-3.482275	-2.799701
O	1.976870	0.093303	-2.517230
H	2.618919	0.310033	-3.200290
H	1.980084	0.862745	-1.892647
O	-2.163272	1.761188	-2.697255
H	-1.594020	1.010176	-2.993134
H	-2.384264	2.232051	-3.506044
O	1.820068	2.183699	1.883164
H	1.941076	1.346663	2.395390
H	2.320099	2.855441	2.356678
O	-0.581801	-0.242095	-3.538305
H	-0.813644	-1.097292	-3.132064
H	0.325152	-0.066113	-3.216632
O	1.652213	-2.553456	-1.527613
H	1.857596	-1.687648	-1.923908
H	1.521105	-2.338523	-0.582376
O	1.106723	-1.615167	1.008095
H	0.446988	-2.158856	1.474468
H	1.061129	2.670893	-1.125862
H	0.562539	-0.880702	0.648517
H	1.954425	2.141361	0.017142

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	H45	0.973547
O1	H43	0.980941
H2	O10	0.961988
H3	O12	0.988645
O4	H8	0.961604
O4	H5	0.980848
O6	H7	0.987727
O6	H9	0.961343
O10	H11	0.985383
O12	H13	0.961434
O14	H15	0.976728
O14	H16	0.976818
O17	H18	0.976622
O17	H19	0.974278
O20	H22	0.977854
O20	H21	0.972628
O23	H25	0.962147
O23	H24	0.989068
O26	H28	0.991037
O26	H27	0.962169
O29	H30	0.987730
O29	H31	0.961608
O32	H33	0.988761
O32	H34	0.962021
O35	H36	0.974754
O35	H37	0.978267
O38	H40	0.978191
O38	H39	0.974092
O41	H44	0.982279
O41	H42	0.973834

Solvation input


CPCM Dielectric	-0.09965133Eh
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	-1144.33893942	Eh
Nuclear Repulsion	1463.86244906	Eh
Electronic Energy	-2608.20138848	Eh
One Electron Energy	-4497.57888965	Eh
Two Electron Energy	1889.37750117	Eh
Potential Energy	-2281.41784166	Eh
Kinetic Energy	1137.07890224	Eh
Virial Ratio	2.00638481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31591	-0.03870	-0.35461
y	-0.89031	-0.21430	-1.10461
z	1.19643	0.40125	1.59768
μ [Debye]			5.01868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33893942	Eh
Dispersion correction	-0.02099102	Eh
Final Single Point Energy	-1144.21565534	Eh
CPCM Dielectric	-0.09965133	Eh
Nuclear Repulsion	1463.86244906	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496849
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 )

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