/15H2O/15-agua/water CONF17

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF17_orca
O	2.040282	2.075094	1.267239
H	-1.863466	3.230847	-0.368806
H	-0.131721	2.466431	-1.311683
O	3.793175	-0.889971	-0.242874
H	4.634830	-1.046946	-0.683001
O	2.620007	1.275277	-1.299244
H	2.421107	1.667973	-0.418937
H	3.381449	-0.121960	-0.713165
H	1.758154	0.985755	-1.624279
O	-2.771639	2.998472	-0.072945
H	-3.278316	3.815641	-0.091676
O	-0.238366	3.382524	-1.013328
H	0.345567	3.447688	-0.252012
O	-3.005889	0.798697	-1.842720
H	-3.052709	1.617253	-1.317781
H	-3.291531	0.103151	-1.216938
O	-1.817902	-3.028966	-0.036535
H	-1.306023	-2.826461	-0.841560
H	-1.178807	-2.863165	0.679727
O	-2.674223	0.945457	1.843319
H	-2.760643	1.728098	1.269534
H	-3.070511	0.221986	1.320535
O	-3.587037	-1.047823	0.125981
H	-4.460208	-1.444427	0.199711
H	-2.945238	-1.802133	0.073958
O	2.004987	-2.973590	-0.303482
H	2.666762	-2.252494	-0.310411
H	1.381957	-2.750997	-1.021095
O	-0.326329	0.417998	-1.504392
H	-1.284839	0.557003	-1.693776
H	-0.265835	0.374131	-0.520327
O	0.325494	-2.301604	1.652498
H	0.599428	-2.667740	2.497896
H	1.011340	-2.581109	0.991055
O	-0.109413	0.352730	1.210366
H	0.061719	-0.582583	1.452059
H	-1.022530	0.562431	1.519185
O	-0.027659	-2.212163	-2.043803
H	-0.110309	-1.237975	-1.913536
H	-0.077221	-2.357560	-2.993261
O	3.894129	0.232245	2.273860
H	3.939610	-0.219617	1.407167
H	2.733184	1.530381	1.689535
H	3.286709	-0.305792	2.790431
H	1.240883	1.515083	1.318814

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	0.977323
O1	H45	0.977400
H2	O10	0.983011
H3	O12	0.969338
O4	H5	0.962671
O4	H8	0.990219
O6	H7	0.984232
O6	H9	0.965537
O10	H11	0.961685
O12	H13	0.961679
O14	H15	0.973544
O14	H16	0.978253
O17	H19	0.974148
O17	H18	0.975240
O20	H21	0.974282
O20	H22	0.976605
O23	H24	0.961852
O23	H25	0.991764
O26	H28	0.976055
O26	H27	0.978761
O29	H30	0.986879
O29	H31	0.986898
O32	H33	0.961142
O32	H34	0.992983
O35	H36	0.981077
O35	H37	0.986472
O38	H40	0.961804
O38	H39	0.986328
O41	H44	0.961919
O41	H42	0.978471

Solvation input


CPCM Dielectric	-0.09985124Eh
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	-1144.34329931	Eh
Nuclear Repulsion	1461.84033486	Eh
Electronic Energy	-2606.18363417	Eh
One Electron Energy	-4492.54704837	Eh
Two Electron Energy	1886.36341420	Eh
Potential Energy	-2281.43097862	Eh
Kinetic Energy	1137.08767930	Eh
Virial Ratio	2.00638088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72952	-0.00335	-0.73287
y	-1.07030	-0.10195	-1.17225
z	-0.09199	-0.12775	-0.21974
μ [Debye]			3.55811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34329931	Eh
Dispersion correction	-0.02108955	Eh
Final Single Point Energy	-1144.21792378	Eh
CPCM Dielectric	-0.09985124	Eh
Nuclear Repulsion	1461.84033486	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF17_orca
O	2.042554	2.075045	1.270643
H	-1.863607	3.232112	-0.369460
H	-0.129697	2.464117	-1.308456
O	3.793531	-0.890820	-0.245217
H	4.635024	-1.047669	-0.685707
O	2.621329	1.276731	-1.298334
H	2.420926	1.666581	-0.416957
H	3.383352	-0.120332	-0.713219
H	1.759521	0.988480	-1.624633
O	-2.771716	2.998457	-0.074438
H	-3.279040	3.815384	-0.094731
O	-0.238849	3.382430	-1.016099
H	0.343531	3.452808	-0.252804
O	-3.006903	0.797235	-1.843738
H	-3.054698	1.616696	-1.319738
H	-3.292280	0.102833	-1.216605
O	-1.817082	-3.028839	-0.035813
H	-1.305414	-2.824163	-0.840674
H	-1.177703	-2.862692	0.680419
O	-2.675404	0.946989	1.843690
H	-2.762881	1.727905	1.267313
H	-3.069761	0.221691	1.321573
O	-3.587168	-1.048282	0.127052
H	-4.460590	-1.444981	0.199715
H	-2.945205	-1.802562	0.073739
O	2.005372	-2.973860	-0.303615
H	2.667504	-2.253030	-0.312296
H	1.381890	-2.750776	-1.020871
O	-0.327405	0.418324	-1.503065
H	-1.286875	0.554460	-1.692125
H	-0.266983	0.374652	-0.518976
O	0.325898	-2.300955	1.653138
H	0.600190	-2.667365	2.499267
H	1.010323	-2.581772	0.990945
O	-0.109676	0.354574	1.212030
H	0.060697	-0.581030	1.453334
H	-1.023079	0.564486	1.519956
O	-0.027483	-2.212123	-2.044085
H	-0.107791	-1.237558	-1.913508
H	-0.076786	-2.357575	-2.993831
O	3.895538	0.229350	2.275359
H	3.940093	-0.217943	1.405818
H	2.732045	1.523692	1.690643
H	3.287253	-0.311558	2.788215
H	1.239909	1.518130	1.317505

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	0.977644
O1	H45	0.978054
H2	O10	0.983003
H3	O12	0.969889
O4	H5	0.962675
O4	H8	0.990416
O6	H7	0.984363
O6	H9	0.965543
O10	H11	0.961852
O12	H13	0.962673
O14	H15	0.973846
O14	H16	0.978228
O17	H18	0.975447
O17	H19	0.974371
O20	H21	0.974522
O20	H22	0.976822
O23	H25	0.991916
O23	H24	0.962037
O26	H28	0.976193
O26	H27	0.978821
O29	H30	0.987350
O29	H31	0.986909
O32	H33	0.961991
O32	H34	0.992872
O35	H37	0.986502
O35	H36	0.981127
O38	H39	0.986548
O38	H40	0.962083
O41	H44	0.962088
O41	H42	0.978855

Solvation input


CPCM Dielectric	-0.10018054Eh
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	-1144.34333435	Eh
Nuclear Repulsion	1461.55251452	Eh
Electronic Energy	-2605.89584886	Eh
One Electron Energy	-4491.95938457	Eh
Two Electron Energy	1886.06353571	Eh
Potential Energy	-2281.41541619	Eh
Kinetic Energy	1137.07208184	Eh
Virial Ratio	2.00639472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73681	-0.00312	-0.73993
y	-1.06999	-0.10187	-1.17186
z	-0.10085	-0.12911	-0.22996
μ [Debye]			3.57088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34333435	Eh
Dispersion correction	-0.02108383	Eh
Final Single Point Energy	-1144.21799588	Eh
CPCM Dielectric	-0.10018054	Eh
Nuclear Repulsion	1461.55251452	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF17_orca
O	2.043622	2.072659	1.273456
H	-1.865464	3.232605	-0.373667
H	-0.129204	2.463453	-1.307429
O	3.794906	-0.891772	-0.249425
H	4.635943	-1.047400	-0.691234
O	2.623788	1.278548	-1.297133
H	2.424195	1.667670	-0.415185
H	3.383616	-0.120884	-0.716087
H	1.760987	0.992090	-1.622373
O	-2.772878	2.998169	-0.077042
H	-3.280526	3.815007	-0.099117
O	-0.239496	3.383166	-1.018042
H	0.342294	3.455809	-0.253752
O	-3.007733	0.794386	-1.845413
H	-3.056949	1.614367	-1.321951
H	-3.293556	0.100886	-1.217502
O	-1.815432	-3.027466	-0.035161
H	-1.303009	-2.822826	-0.839789
H	-1.175604	-2.861908	0.681107
O	-2.678071	0.948943	1.843501
H	-2.764458	1.729275	1.265737
H	-3.072643	0.224001	1.320789
O	-3.587684	-1.049046	0.127682
H	-4.460820	-1.446727	0.199986
H	-2.944405	-1.802504	0.076381
O	2.006012	-2.974393	-0.303769
H	2.668825	-2.254040	-0.313871
H	1.382761	-2.750382	-1.021104
O	-0.328481	0.419267	-1.500506
H	-1.288345	0.556068	-1.689721
H	-0.268904	0.375113	-0.516442
O	0.326274	-2.300145	1.653863
H	0.600318	-2.666928	2.500551
H	1.011608	-2.579025	0.992068
O	-0.111499	0.357137	1.214857
H	0.058354	-0.578561	1.456047
H	-1.024992	0.567333	1.522194
O	-0.025920	-2.211144	-2.044343
H	-0.109010	-1.236671	-1.914066
H	-0.075601	-2.357640	-2.994104
O	3.895114	0.225752	2.273640
H	3.941065	-0.223253	1.404937
H	2.733367	1.520811	1.693172
H	3.289303	-0.318282	2.786491
H	1.240725	1.515783	1.323226

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	0.977981
O1	H45	0.978382
H2	O10	0.983029
H3	O12	0.970454
O4	H5	0.962683
O4	H8	0.990556
O6	H7	0.984421
O6	H9	0.965539
O10	H11	0.961987
O12	H13	0.963273
O14	H15	0.974065
O14	H16	0.978217
O17	H18	0.975644
O17	H19	0.974592
O20	H21	0.974778
O20	H22	0.976963
O23	H25	0.992038
O23	H24	0.962156
O26	H28	0.976316
O26	H27	0.978944
O29	H30	0.987854
O29	H31	0.986854
O32	H33	0.962554
O32	H34	0.992688
O35	H37	0.986462
O35	H36	0.981098
O38	H39	0.986648
O38	H40	0.962276
O41	H44	0.962287
O41	H42	0.978960

Solvation input


CPCM Dielectric	-0.10017080Eh
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	-1144.34330276	Eh
Nuclear Repulsion	1461.31158903	Eh
Electronic Energy	-2605.65489178	Eh
One Electron Energy	-4491.49576717	Eh
Two Electron Energy	1885.84087539	Eh
Potential Energy	-2281.40814668	Eh
Kinetic Energy	1137.06484392	Eh
Virial Ratio	2.00640109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73678	-0.00327	-0.74006
y	-1.06948	-0.10155	-1.17103
z	-0.09742	-0.12934	-0.22676
μ [Debye]			3.56797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34330276	Eh
Dispersion correction	-0.02107489	Eh
Final Single Point Energy	-1144.21800141	Eh
CPCM Dielectric	-0.1001708	Eh
Nuclear Repulsion	1461.31158903	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF17_orca
O	2.043622	2.072659	1.273456
H	-1.865464	3.232605	-0.373667
H	-0.129204	2.463453	-1.307429
O	3.794906	-0.891772	-0.249425
H	4.635943	-1.047400	-0.691234
O	2.623788	1.278548	-1.297133
H	2.424195	1.667670	-0.415185
H	3.383616	-0.120884	-0.716087
H	1.760987	0.992090	-1.622373
O	-2.772878	2.998169	-0.077042
H	-3.280526	3.815007	-0.099117
O	-0.239496	3.383166	-1.018042
H	0.342294	3.455809	-0.253752
O	-3.007733	0.794386	-1.845413
H	-3.056949	1.614367	-1.321951
H	-3.293556	0.100886	-1.217502
O	-1.815432	-3.027466	-0.035161
H	-1.303009	-2.822826	-0.839789
H	-1.175604	-2.861908	0.681107
O	-2.678071	0.948943	1.843501
H	-2.764458	1.729275	1.265737
H	-3.072643	0.224001	1.320789
O	-3.587684	-1.049046	0.127682
H	-4.460820	-1.446727	0.199986
H	-2.944405	-1.802504	0.076381
O	2.006012	-2.974393	-0.303769
H	2.668825	-2.254040	-0.313871
H	1.382761	-2.750382	-1.021104
O	-0.328481	0.419267	-1.500506
H	-1.288345	0.556068	-1.689721
H	-0.268904	0.375113	-0.516442
O	0.326274	-2.300145	1.653863
H	0.600318	-2.666928	2.500551
H	1.011608	-2.579025	0.992068
O	-0.111499	0.357137	1.214857
H	0.058354	-0.578561	1.456047
H	-1.024992	0.567333	1.522194
O	-0.025920	-2.211144	-2.044343
H	-0.109010	-1.236671	-1.914066
H	-0.075601	-2.357640	-2.994104
O	3.895114	0.225752	2.273640
H	3.941065	-0.223253	1.404937
H	2.733367	1.520811	1.693172
H	3.289303	-0.318282	2.786491
H	1.240725	1.515783	1.323226

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	0.977981
O1	H45	0.978382
H2	O10	0.983029
H3	O12	0.970454
O4	H5	0.962683
O4	H8	0.990556
O6	H7	0.984421
O6	H9	0.965539
O10	H11	0.961987
O12	H13	0.963273
O14	H15	0.974065
O14	H16	0.978217
O17	H18	0.975644
O17	H19	0.974592
O20	H21	0.974778
O20	H22	0.976963
O23	H25	0.992038
O23	H24	0.962156
O26	H28	0.976316
O26	H27	0.978944
O29	H30	0.987854
O29	H31	0.986854
O32	H33	0.962554
O32	H34	0.992688
O35	H37	0.986462
O35	H36	0.981098
O38	H39	0.986648
O38	H40	0.962276
O41	H44	0.962287
O41	H42	0.978960

Solvation input


CPCM Dielectric	-0.10016954Eh
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	-1144.34332762	Eh
Nuclear Repulsion	1461.31158903	Eh
Electronic Energy	-2605.65491664	Eh
One Electron Energy	-4491.49712917	Eh
Two Electron Energy	1885.84221253	Eh
Potential Energy	-2281.40985362	Eh
Kinetic Energy	1137.06652601	Eh
Virial Ratio	2.00639963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73678	-0.00325	-0.74003
y	-1.06948	-0.10150	-1.17099
z	-0.09742	-0.12932	-0.22674
μ [Debye]			3.56782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34332762	Eh
Dispersion correction	-0.02107489	Eh
Final Single Point Energy	-1144.21802627	Eh
CPCM Dielectric	-0.10016954	Eh
Nuclear Repulsion	1461.31158903	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496743
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