/6H2O/6Agua-solo/acidity/water CONF51

Title:	/6H2O/6Agua-solo/acidity/water CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498924
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.641612	-0.476797	-0.959975
H	-0.924330	1.269626	0.980204
H	1.205288	-0.727065	-1.694947
H	0.862111	-1.006659	0.516705
H	-0.544982	-1.642516	-1.151952
H	1.422167	1.923116	0.699927
O	-1.385584	1.136789	-0.929850
H	-0.583558	0.548722	-1.053879
O	-0.594517	1.193699	1.891084
H	-0.072649	0.371161	1.865892
H	-2.108842	0.510892	-0.829993
H	1.533264	0.913178	-0.430926
O	-1.264523	-2.312286	-1.293783
H	-1.685088	-2.025740	-2.106847
O	0.866235	-1.231755	1.496871
H	0.137008	-1.848976	1.604225
O	1.974607	1.712559	-0.058531

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	H3	0.959452
H2	O9	0.971722
H4	O15	1.005689
H5	O13	0.993200
H6	O17	0.961656
O7	H8	1.002223
O7	H11	0.961676
O9	H10	0.974448
H12	O17	0.986140
O13	H14	0.959196
O15	H16	0.961384

Solvation input


CPCM Dielectric	-0.13069270Eh
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	-457.22170317	Eh
Nuclear Repulsion	288.99175598	Eh
Electronic Energy	-746.21345916	Eh
One Electron Energy	-1217.07775882	Eh
Two Electron Energy	470.86429967	Eh
Potential Energy	-911.69596819	Eh
Kinetic Energy	454.47426501	Eh
Virial Ratio	2.00604531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00457	-0.20114	-1.20571
y	-1.47453	0.07318	-1.40135
z	-1.57026	0.28315	-1.28711
μ [Debye]			5.72562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22170317	Eh
Dispersion correction	-0.0060228	Eh
Final Single Point Energy	-457.18257835	Eh
CPCM Dielectric	-0.1306927	Eh
Nuclear Repulsion	288.99175598	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.643607	-0.475917	-0.960334
H	-0.928358	1.266493	0.980883
H	1.206967	-0.727091	-1.697266
H	0.863079	-1.006245	0.515902
H	-0.547024	-1.640015	-1.148244
H	1.419908	1.926515	0.697453
O	-1.384360	1.137441	-0.929798
H	-0.582841	0.548517	-1.053556
O	-0.591129	1.196478	1.889234
H	-0.078105	0.368373	1.869325
H	-2.109536	0.512815	-0.835342
H	1.532953	0.914067	-0.431833
O	-1.256638	-2.318277	-1.295751
H	-1.693069	-2.022055	-2.098245
O	0.865978	-1.231599	1.496083
H	0.138046	-1.850964	1.600239
O	1.978734	1.709411	-0.054570

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	H3	0.961006
H2	O9	0.971456
H4	O15	1.005757
H5	O13	0.992648
H6	O17	0.961748
O7	H8	1.002287
O7	H11	0.961748
O9	H10	0.974345
H12	O17	0.986722
O13	H14	0.960321
O15	H16	0.961429

Solvation input


CPCM Dielectric	-0.13090311Eh
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	-457.22171247	Eh
Nuclear Repulsion	288.96525665	Eh
Electronic Energy	-746.18696912	Eh
One Electron Energy	-1217.02885092	Eh
Two Electron Energy	470.84188180	Eh
Potential Energy	-911.68922683	Eh
Kinetic Energy	454.46751436	Eh
Virial Ratio	2.00606027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04828	-0.20444	-1.25272
y	-1.46340	0.07223	-1.39117
z	-1.56803	0.28310	-1.28493
μ [Debye]			5.77145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22171247	Eh
Dispersion correction	-0.00602166	Eh
Final Single Point Energy	-457.18257581	Eh
CPCM Dielectric	-0.13090311	Eh
Nuclear Repulsion	288.96525665	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.646363	-0.473408	-0.960528
H	-0.926839	1.267291	0.979081
H	1.209839	-0.724742	-1.699744
H	0.863882	-1.006189	0.514428
H	-0.537873	-1.645583	-1.154886
H	1.420189	1.927687	0.698096
O	-1.383415	1.138237	-0.930885
H	-0.581810	0.549080	-1.053481
O	-0.602523	1.189272	1.891014
H	-0.075823	0.370245	1.869661
H	-2.110373	0.514752	-0.841902
H	1.538600	0.909384	-0.426582
O	-1.261564	-2.311296	-1.283319
H	-1.700629	-2.023316	-2.088390
O	0.865624	-1.233076	1.494394
H	0.138197	-1.853897	1.593947
O	1.976380	1.713521	-0.056662

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	H3	0.962868
H2	O9	0.971025
H4	O15	1.005890
H5	O13	0.991664
H6	O17	0.961704
O7	H8	1.002350
O7	H11	0.961831
O9	H10	0.973999
H12	O17	0.987486
O13	H14	0.961171
O15	H16	0.961499

Solvation input


CPCM Dielectric	-0.13087805Eh
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	-457.22167123	Eh
Nuclear Repulsion	288.98687271	Eh
Electronic Energy	-746.20854394	Eh
One Electron Energy	-1217.08764768	Eh
Two Electron Energy	470.87910374	Eh
Potential Energy	-911.68749476	Eh
Kinetic Energy	454.46582354	Eh
Virial Ratio	2.00606393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01179	-0.20618	-1.21797
y	-1.47699	0.06937	-1.40762
z	-1.58976	0.28076	-1.30900
μ [Debye]			5.78409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22167123	Eh
Dispersion correction	-0.00602079	Eh
Final Single Point Energy	-457.18258021	Eh
CPCM Dielectric	-0.13087805	Eh
Nuclear Repulsion	288.98687271	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.647653	-0.472923	-0.960956
H	-0.928224	1.267053	0.978825
H	1.210114	-0.724228	-1.699625
H	0.865505	-1.005563	0.514181
H	-0.541077	-1.643414	-1.149760
H	1.419965	1.927301	0.698330
O	-1.382458	1.138401	-0.932141
H	-0.580628	0.549555	-1.054477
O	-0.604015	1.187708	1.890866
H	-0.076564	0.369227	1.867793
H	-2.109209	0.514841	-0.842888
H	1.536293	0.911950	-0.428994
O	-1.260936	-2.312577	-1.282557
H	-1.700834	-2.022434	-2.085566
O	0.866606	-1.234453	1.493732
H	0.138073	-1.854171	1.592116
O	1.977957	1.711690	-0.054658

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	H3	0.961846
H2	O9	0.971198
H4	O15	1.005938
H5	O13	0.991772
H6	O17	0.961683
O7	H8	1.002316
O7	H11	0.961749
O9	H10	0.973986
H12	O17	0.987309
O13	H14	0.960477
O15	H16	0.961504

Solvation input


CPCM Dielectric	-0.13084743Eh
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	-457.22169954	Eh
Nuclear Repulsion	288.98536382	Eh
Electronic Energy	-746.20706336	Eh
One Electron Energy	-1217.07382749	Eh
Two Electron Energy	470.86676412	Eh
Potential Energy	-911.68971274	Eh
Kinetic Energy	454.46801319	Eh
Virial Ratio	2.00605914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02117	-0.20735	-1.22852
y	-1.46413	0.06955	-1.39457
z	-1.59043	0.28061	-1.30981
μ [Debye]			5.77929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22169954	Eh
Dispersion correction	-0.00602219	Eh
Final Single Point Energy	-457.18262287	Eh
CPCM Dielectric	-0.13084743	Eh
Nuclear Repulsion	288.98536382	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.653829	-0.469540	-0.963955
H	-0.941466	1.257430	0.978910
H	1.214103	-0.719202	-1.701375
H	0.869051	-1.006769	0.510295
H	-0.544602	-1.639151	-1.139984
H	1.419892	1.926304	0.701137
O	-1.376993	1.140748	-0.936689
H	-0.575383	0.551776	-1.058750
O	-0.595555	1.192170	1.884645
H	-0.093594	0.357430	1.868468
H	-2.105070	0.518154	-0.853137
H	1.540843	0.908281	-0.423160
O	-1.261037	-2.312424	-1.272346
H	-1.709848	-2.018439	-2.067146
O	0.869548	-1.237336	1.489488
H	0.142456	-1.859171	1.585740
O	1.972056	1.717717	-0.057843

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	H3	0.959180
H2	O9	0.971735
H4	O15	1.005972
H5	O13	0.992016
H6	O17	0.961480
O7	H8	1.002180
O7	H11	0.961613
O9	H10	0.974175
H12	O17	0.987212
O13	H14	0.958940
O15	H16	0.961564

Solvation input


CPCM Dielectric	-0.13112750Eh
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	-457.22167835	Eh
Nuclear Repulsion	289.10540041	Eh
Electronic Energy	-746.32707875	Eh
One Electron Energy	-1217.32159764	Eh
Two Electron Energy	470.99451889	Eh
Potential Energy	-911.69382870	Eh
Kinetic Energy	454.47215035	Eh
Virial Ratio	2.00604994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06173	-0.21357	-1.27530
y	-1.49622	0.06458	-1.43164
z	-1.56421	0.27905	-1.28516
μ [Debye]			5.86688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22167835	Eh
Dispersion correction	-0.00602574	Eh
Final Single Point Energy	-457.18257418	Eh
CPCM Dielectric	-0.1311275	Eh
Nuclear Repulsion	289.10540041	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.655333	-0.468374	-0.963580
H	-0.938680	1.257672	0.976613
H	1.215526	-0.718452	-1.702405
H	0.869837	-1.007021	0.509929
H	-0.540649	-1.640771	-1.141896
H	1.417411	1.928831	0.699508
O	-1.376218	1.141239	-0.937367
H	-0.574507	0.552159	-1.058645
O	-0.603700	1.186943	1.885601
H	-0.091387	0.358993	1.868434
H	-2.105260	0.519000	-0.858485
H	1.539235	0.911220	-0.425612
O	-1.259159	-2.312381	-1.268179
H	-1.717545	-2.015485	-2.057772
O	0.868820	-1.238205	1.488958
H	0.143112	-1.862125	1.582457
O	1.976059	1.714739	-0.053291

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	H3	0.960322
H2	O9	0.971326
H4	O15	1.005955
H5	O13	0.991597
H6	O17	0.961576
O7	H8	1.002230
O7	H11	0.961720
O9	H10	0.973787
H12	O17	0.987462
O13	H14	0.960064
O15	H16	0.961598

Solvation input


CPCM Dielectric	-0.13113732Eh
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	-457.22169266	Eh
Nuclear Repulsion	289.09975767	Eh
Electronic Energy	-746.32145033	Eh
One Electron Energy	-1217.31212997	Eh
Two Electron Energy	470.99067965	Eh
Potential Energy	-911.69161167	Eh
Kinetic Energy	454.46991901	Eh
Virial Ratio	2.00605491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06004	-0.21366	-1.27370
y	-1.47867	0.06384	-1.41483
z	-1.58528	0.27686	-1.30842
μ [Debye]			5.87150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22169266	Eh
Dispersion correction	-0.00602565	Eh
Final Single Point Energy	-457.18261149	Eh
CPCM Dielectric	-0.13113732	Eh
Nuclear Repulsion	289.09975767	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.655278	-0.466717	-0.961870
H	-0.937864	1.257876	0.973700
H	1.213860	-0.720125	-1.702764
H	0.871916	-1.005541	0.511473
H	-0.542467	-1.638382	-1.134035
H	1.419105	1.924974	0.704259
O	-1.376975	1.141615	-0.940518
H	-0.573139	0.554646	-1.058995
O	-0.606947	1.182726	1.883853
H	-0.087095	0.359617	1.862793
H	-2.104185	0.517386	-0.861955
H	1.539698	0.913482	-0.426834
O	-1.256071	-2.313509	-1.265376
H	-1.718327	-2.011132	-2.051217
O	0.868145	-1.243169	1.488950
H	0.140460	-1.865364	1.577468
O	1.972839	1.719602	-0.054638

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	H3	0.961849
H2	O9	0.971356
H4	O15	1.005954
H5	O13	0.991099
H6	O17	0.961626
O7	H8	1.002358
O7	H11	0.961597
O9	H10	0.973755
H12	O17	0.987912
O13	H14	0.960551
O15	H16	0.961503

Solvation input


CPCM Dielectric	-0.13106064Eh
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	-457.22171759	Eh
Nuclear Repulsion	289.11374803	Eh
Electronic Energy	-746.33546562	Eh
One Electron Energy	-1217.32610613	Eh
Two Electron Energy	470.99064051	Eh
Potential Energy	-911.68773219	Eh
Kinetic Energy	454.46601460	Eh
Virial Ratio	2.00606361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04845	-0.21401	-1.26246
y	-1.47054	0.06257	-1.40797
z	-1.58112	0.27678	-1.30434
μ [Debye]			5.83921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22171759	Eh
Dispersion correction	-0.00602974	Eh
Final Single Point Energy	-457.18261891	Eh
CPCM Dielectric	-0.13106064	Eh
Nuclear Repulsion	289.11374803	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF51_orca
O	0.655278	-0.466717	-0.961870
H	-0.937864	1.257876	0.973700
H	1.213860	-0.720125	-1.702764
H	0.871916	-1.005541	0.511473
H	-0.542467	-1.638382	-1.134035
H	1.419105	1.924974	0.704259
O	-1.376975	1.141615	-0.940518
H	-0.573139	0.554646	-1.058995
O	-0.606947	1.182726	1.883853
H	-0.087095	0.359617	1.862793
H	-2.104185	0.517386	-0.861955
H	1.539698	0.913482	-0.426834
O	-1.256071	-2.313509	-1.265376
H	-1.718327	-2.011132	-2.051217
O	0.868145	-1.243169	1.488950
H	0.140460	-1.865364	1.577468
O	1.972839	1.719602	-0.054638

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	H3	0.961849
H2	O9	0.971356
H4	O15	1.005954
H5	O13	0.991099
H6	O17	0.961626
O7	H8	1.002358
O7	H11	0.961597
O9	H10	0.973755
H12	O17	0.987912
O13	H14	0.960551
O15	H16	0.961503

Solvation input


CPCM Dielectric	-0.13105957Eh
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	-457.22173376	Eh
Nuclear Repulsion	289.11374803	Eh
Electronic Energy	-746.33548179	Eh
One Electron Energy	-1217.32684662	Eh
Two Electron Energy	470.99136484	Eh
Potential Energy	-911.68867505	Eh
Kinetic Energy	454.46694129	Eh
Virial Ratio	2.00606159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04845	-0.21409	-1.26254
y	-1.47054	0.06249	-1.40805
z	-1.58112	0.27696	-1.30416
μ [Debye]			5.83919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22173376	Eh
Dispersion correction	-0.00602974	Eh
Final Single Point Energy	-457.18263508	Eh
CPCM Dielectric	-0.13105957	Eh
Nuclear Repulsion	289.11374803	Eh

Report data

This HTML file

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