/6H2O/6Agua-solo/acidity/water CONF38

Title:	/6H2O/6Agua-solo/acidity/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498900
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 CONF38_orca
O	0.039689	0.943699	-0.604040
H	1.311140	1.479993	0.117718
H	0.207314	1.087454	-1.539776
H	-1.485736	1.191673	-0.402090
H	0.150405	-0.511199	-0.418811
H	1.802499	-1.290650	0.776846
O	-2.635822	-1.555055	-0.492157
H	-1.679501	-1.691326	-0.382712
O	2.161728	1.757955	0.593738
H	2.803016	1.877676	-0.111982
H	-2.716356	-0.585403	-0.456824
H	2.545456	-0.000463	1.079927
O	0.207904	-1.533728	-0.235639
H	0.530162	-1.917243	-1.056462
O	-2.488805	1.269229	-0.282318
H	-2.614085	1.325808	0.669577
O	2.598519	-0.962034	1.228095

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	0.961439
H2	O9	1.013587
H4	O15	1.013167
H5	O13	1.040396
H6	O17	0.972246
O7	H11	0.973632
O7	H8	0.972161
O9	H10	0.961054
H12	O17	0.974366
O13	H14	0.961605
O15	H16	0.961769

Solvation input


CPCM Dielectric	-0.13205362Eh
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	-457.22665802	Eh
Nuclear Repulsion	278.05408290	Eh
Electronic Energy	-735.28074092	Eh
One Electron Energy	-1195.25979286	Eh
Two Electron Energy	459.97905193	Eh
Potential Energy	-911.69965773	Eh
Kinetic Energy	454.47299971	Eh
Virial Ratio	2.00605901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.89769	-0.01817	0.87952
y	0.93503	-0.08971	0.84531
z	-1.76890	0.14644	-1.62245
μ [Debye]			5.15958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22665802	Eh
Dispersion correction	-0.00542592	Eh
Final Single Point Energy	-457.18529274	Eh
CPCM Dielectric	-0.13205362	Eh
Nuclear Repulsion	278.0540829	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.039141	0.944543	-0.603197
H	1.309242	1.480416	0.115062
H	0.207455	1.088313	-1.538902
H	-1.485924	1.188586	-0.408391
H	0.150379	-0.510658	-0.419315
H	1.805350	-1.292186	0.774122
O	-2.637151	-1.554915	-0.483902
H	-1.679851	-1.693142	-0.387101
O	2.159056	1.756275	0.594510
H	2.801926	1.877638	-0.109753
H	-2.714657	-0.584664	-0.453234
H	2.544058	-0.000545	1.081738
O	0.208168	-1.533431	-0.237567
H	0.530712	-1.914795	-1.059712
O	-2.488531	1.268771	-0.282765
H	-2.608199	1.328015	0.669316
O	2.596353	-0.961834	1.232180

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	0.961532
H2	O9	1.013979
H4	O15	1.013623
H5	O13	1.040402
H6	O17	0.971924
O7	H11	0.973825
O7	H8	0.972060
O9	H10	0.961248
H12	O17	0.974394
O13	H14	0.961975
O15	H16	0.961399

Solvation input


CPCM Dielectric	-0.13222930Eh
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	-457.22666161	Eh
Nuclear Repulsion	278.10354065	Eh
Electronic Energy	-735.33020226	Eh
One Electron Energy	-1195.35759693	Eh
Two Electron Energy	460.02739466	Eh
Potential Energy	-911.69939516	Eh
Kinetic Energy	454.47273355	Eh
Virial Ratio	2.00605961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91239	-0.01824	0.89415
y	0.93659	-0.08978	0.84681
z	-1.79646	0.14596	-1.65050
μ [Debye]			5.23435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22666161	Eh
Dispersion correction	-0.00542702	Eh
Final Single Point Energy	-457.18528937	Eh
CPCM Dielectric	-0.1322293	Eh
Nuclear Repulsion	278.10354065	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.040348	0.946151	-0.604123
H	1.303696	1.479955	0.115300
H	0.208438	1.091091	-1.539850
H	-1.481411	1.182432	-0.411311
H	0.151236	-0.510178	-0.422847
H	1.804727	-1.293662	0.778342
O	-2.636749	-1.554276	-0.485740
H	-1.681310	-1.694707	-0.379089
O	2.154986	1.753624	0.595714
H	2.797409	1.875509	-0.109240
H	-2.714866	-0.584357	-0.436896
H	2.538271	0.000275	1.089310
O	0.209820	-1.533360	-0.244167
H	0.532451	-1.910079	-1.069089
O	-2.484619	1.266921	-0.286658
H	-2.603646	1.333358	0.664492
O	2.598745	-0.962341	1.228941

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	0.961690
H2	O9	1.015080
H4	O15	1.014447
H5	O13	1.040317
H6	O17	0.971225
O7	H11	0.974285
O7	H8	0.971576
O9	H10	0.961521
H12	O17	0.974568
O13	H14	0.962551
O15	H16	0.960868

Solvation input


CPCM Dielectric	-0.13203424Eh
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	-457.22666873	Eh
Nuclear Repulsion	278.21172238	Eh
Electronic Energy	-735.43839111	Eh
One Electron Energy	-1195.57476298	Eh
Two Electron Energy	460.13637187	Eh
Potential Energy	-911.70080834	Eh
Kinetic Energy	454.47413961	Eh
Virial Ratio	2.00605651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.89931	-0.01836	0.88094
y	0.94297	-0.09028	0.85269
z	-1.76006	0.14339	-1.61667
μ [Debye]			5.15725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22666873	Eh
Dispersion correction	-0.00542953	Eh
Final Single Point Energy	-457.1852851	Eh
CPCM Dielectric	-0.13203424	Eh
Nuclear Repulsion	278.21172238	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.041520	0.946606	-0.606286
H	1.300940	1.478388	0.118502
H	0.209066	1.092639	-1.541932
H	-1.477583	1.182658	-0.406913
H	0.152419	-0.510440	-0.425573
H	1.804878	-1.293963	0.778487
O	-2.637915	-1.554400	-0.475932
H	-1.681589	-1.694513	-0.377049
O	2.153570	1.753348	0.596942
H	2.794549	1.874440	-0.109389
H	-2.714325	-0.583800	-0.440596
H	2.539548	0.000140	1.086180
O	0.210745	-1.533636	-0.247988
H	0.533301	-1.909041	-1.073427
O	-2.481872	1.265620	-0.288124
H	-2.605471	1.333851	0.662412
O	2.595747	-0.961534	1.233763

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	0.961681
H2	O9	1.015621
H4	O15	1.014687
H5	O13	1.040129
H6	O17	0.971215
O7	H11	0.974244
O7	H8	0.971581
O9	H10	0.961468
H12	O17	0.974554
O13	H14	0.962456
O15	H16	0.960964

Solvation input


CPCM Dielectric	-0.13208224Eh
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	-457.22666275	Eh
Nuclear Repulsion	278.24176261	Eh
Electronic Energy	-735.46842536	Eh
One Electron Energy	-1195.63663563	Eh
Two Electron Energy	460.16821027	Eh
Potential Energy	-911.70132635	Eh
Kinetic Energy	454.47466360	Eh
Virial Ratio	2.00605534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.90107	-0.01811	0.88296
y	0.94468	-0.09108	0.85360
z	-1.78008	0.14188	-1.63820
μ [Debye]			5.20414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22666275	Eh
Dispersion correction	-0.00542994	Eh
Final Single Point Energy	-457.18528224	Eh
CPCM Dielectric	-0.13208224	Eh
Nuclear Repulsion	278.24176261	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.039869	0.945852	-0.608284
H	1.300834	1.476153	0.113643
H	0.209845	1.092046	-1.543310
H	-1.478698	1.187826	-0.415820
H	0.153410	-0.512218	-0.427500
H	1.806237	-1.294033	0.776740
O	-2.638927	-1.554670	-0.470550
H	-1.681600	-1.694387	-0.378138
O	2.149159	1.753239	0.599233
H	2.795446	1.874653	-0.101889
H	-2.715015	-0.584095	-0.436656
H	2.535574	0.001889	1.089293
O	0.211613	-1.535049	-0.250916
H	0.534023	-1.909930	-1.075981
O	-2.482821	1.263032	-0.286350
H	-2.597252	1.336144	0.665630
O	2.595828	-0.960084	1.233956

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	0.961529
H2	O9	1.015987
H4	O15	1.015225
H5	O13	1.039593
H6	O17	0.971608
O7	H11	0.974143
O7	H8	0.971872
O9	H10	0.961249
H12	O17	0.974654
O13	H14	0.961882
O15	H16	0.961616

Solvation input


CPCM Dielectric	-0.13214995Eh
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	-457.22669373	Eh
Nuclear Repulsion	278.24854193	Eh
Electronic Energy	-735.47523566	Eh
One Electron Energy	-1195.65356779	Eh
Two Electron Energy	460.17833213	Eh
Potential Energy	-911.69976645	Eh
Kinetic Energy	454.47307272	Eh
Virial Ratio	2.00605893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91790	-0.01774	0.90016
y	0.95345	-0.09170	0.86175
z	-1.79129	0.14232	-1.64897
μ [Debye]			5.25360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22669373	Eh
Dispersion correction	-0.00542916	Eh
Final Single Point Energy	-457.18530636	Eh
CPCM Dielectric	-0.13214995	Eh
Nuclear Repulsion	278.24854193	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.041418	0.945827	-0.610764
H	1.297476	1.476220	0.115575
H	0.211228	1.093615	-1.545622
H	-1.475561	1.183837	-0.413636
H	0.152324	-0.513904	-0.431560
H	1.808485	-1.294468	0.774120
O	-2.639398	-1.553658	-0.466482
H	-1.682198	-1.695943	-0.377125
O	2.146935	1.751848	0.600854
H	2.792325	1.874455	-0.100896
H	-2.713131	-0.582824	-0.428841
H	2.534231	0.002622	1.089879
O	0.213159	-1.536146	-0.255108
H	0.535133	-1.909974	-1.080912
O	-2.480170	1.263657	-0.288246
H	-2.597653	1.340026	0.662972
O	2.592926	-0.958850	1.238867

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	0.961580
H2	O9	1.016389
H4	O15	1.015546
H5	O13	1.039141
H6	O17	0.971585
O7	H11	0.974357
O7	H8	0.971834
O9	H10	0.961256
H12	O17	0.974716
O13	H14	0.961960
O15	H16	0.961483

Solvation input


CPCM Dielectric	-0.13223804Eh
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	-457.22666714	Eh
Nuclear Repulsion	278.27650410	Eh
Electronic Energy	-735.50317125	Eh
One Electron Energy	-1195.71161684	Eh
Two Electron Energy	460.20844559	Eh
Potential Energy	-911.69993556	Eh
Kinetic Energy	454.47326842	Eh
Virial Ratio	2.00605844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91755	-0.01812	0.89942
y	0.95257	-0.09260	0.85998
z	-1.79614	0.14100	-1.65515
μ [Debye]			5.26344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22666714	Eh
Dispersion correction	-0.0054292	Eh
Final Single Point Energy	-457.18528232	Eh
CPCM Dielectric	-0.13223804	Eh
Nuclear Repulsion	278.2765041	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.043125	0.946103	-0.614745
H	1.292980	1.476797	0.119187
H	0.213214	1.095067	-1.549450
H	-1.472480	1.179691	-0.411253
H	0.155477	-0.515452	-0.435833
H	1.803204	-1.293121	0.781569
O	-2.640893	-1.552427	-0.452324
H	-1.682971	-1.696552	-0.374323
O	2.143910	1.750818	0.603402
H	2.788510	1.873410	-0.099195
H	-2.709964	-0.580239	-0.432558
H	2.530001	0.003784	1.094181
O	0.214221	-1.537457	-0.260957
H	0.537055	-1.910631	-1.087034
O	-2.477298	1.265188	-0.289375
H	-2.597352	1.340756	0.661111
O	2.596777	-0.959313	1.230746

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	0.961662
H2	O9	1.016678
H4	O15	1.015787
H5	O13	1.038521
H6	O17	0.971054
O7	H11	0.974839
O7	H8	0.971839
O9	H10	0.961343
H12	O17	0.975020
O13	H14	0.962229
O15	H16	0.961014

Solvation input


CPCM Dielectric	-0.13194925Eh
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	-457.22668410	Eh
Nuclear Repulsion	278.29749896	Eh
Electronic Energy	-735.52418306	Eh
One Electron Energy	-1195.75204694	Eh
Two Electron Energy	460.22786387	Eh
Potential Energy	-911.69963103	Eh
Kinetic Energy	454.47294693	Eh
Virial Ratio	2.00605919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.90570	-0.01753	0.88817
y	0.95209	-0.09466	0.85742
z	-1.79043	0.14082	-1.64961
μ [Debye]			5.23712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2266841	Eh
Dispersion correction	-0.00542992	Eh
Final Single Point Energy	-457.18529873	Eh
CPCM Dielectric	-0.13194925	Eh
Nuclear Repulsion	278.29749896	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF38_orca
O	0.043125	0.946103	-0.614745
H	1.292980	1.476797	0.119187
H	0.213214	1.095067	-1.549450
H	-1.472480	1.179691	-0.411253
H	0.155477	-0.515452	-0.435833
H	1.803204	-1.293121	0.781569
O	-2.640893	-1.552427	-0.452324
H	-1.682971	-1.696552	-0.374323
O	2.143910	1.750818	0.603402
H	2.788510	1.873410	-0.099195
H	-2.709964	-0.580239	-0.432558
H	2.530001	0.003784	1.094181
O	0.214221	-1.537457	-0.260957
H	0.537055	-1.910631	-1.087034
O	-2.477298	1.265188	-0.289375
H	-2.597352	1.340756	0.661111
O	2.596777	-0.959313	1.230746

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	0.961662
H2	O9	1.016678
H4	O15	1.015787
H5	O13	1.038521
H6	O17	0.971054
O7	H11	0.974839
O7	H8	0.971839
O9	H10	0.961343
H12	O17	0.975020
O13	H14	0.962229
O15	H16	0.961014

Solvation input


CPCM Dielectric	-0.13194947Eh
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	-457.22668197	Eh
Nuclear Repulsion	278.29749896	Eh
Electronic Energy	-735.52418093	Eh
One Electron Energy	-1195.75183921	Eh
Two Electron Energy	460.22765829	Eh
Potential Energy	-911.69941753	Eh
Kinetic Energy	454.47273556	Eh
Virial Ratio	2.00605965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.90570	-0.01748	0.88822
y	0.95209	-0.09482	0.85727
z	-1.79043	0.14095	-1.64948
μ [Debye]			5.23674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22668197	Eh
Dispersion correction	-0.00542992	Eh
Final Single Point Energy	-457.18529659	Eh
CPCM Dielectric	-0.13194947	Eh
Nuclear Repulsion	278.29749896	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