/6H2O/6Agua-solo/basicity/gas CONF88

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF88_orca
O	-0.129780	0.622239	-0.548384
H	-0.812980	0.086716	0.028561
H	0.785503	0.728350	-0.069105
H	4.302993	-1.428316	1.216470
H	-3.951780	-2.911700	-0.007668
H	-1.132730	3.160154	-2.171805
O	2.033349	0.848257	0.660056
H	2.489276	1.693005	0.659876
O	-1.794641	-0.614990	0.808307
H	-1.571535	-0.820955	1.719440
H	2.715225	0.143804	0.559754
H	-2.233197	-1.415070	0.433263
O	-2.999176	-2.815491	-0.072232
H	-2.714859	-3.365451	-0.805151
O	3.860439	-1.081212	0.438788
H	4.463409	-1.206096	-0.297693
O	-1.004711	2.964709	-1.239369
H	-1.707568	3.415882	-0.764307
H	-0.500547	1.514679	-0.812319

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	H2	1.042311
O1	H3	1.038610
O1	H19	1.001788
H4	O15	0.959752
H5	O13	0.959624
H6	O17	0.961262
O7	H8	0.959932
O7	H11	0.985530
O9	H10	0.960396
O9	H12	0.986467
O13	H14	0.959407
O15	H16	0.959986
O17	H18	0.960858

Total SCF energy

	Value	Units
Total Energy	-458.05309004	Eh
Nuclear Repulsion	270.08887881	Eh
Electronic Energy	-728.14196885	Eh
One Electron Energy	-1159.43353863	Eh
Two Electron Energy	431.29156978	Eh
Potential Energy	-913.37063823	Eh
Kinetic Energy	455.31754819	Eh
Virial Ratio	2.00600799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.16989	-0.10932	0.06056
y	-0.19732	0.23964	0.04232
z	-0.34049	-0.14296	-0.48344
μ [Debye]			1.24308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05309004	Eh
Dispersion correction	-0.00454263	Eh
Final Single Point Energy	-458.01914203	Eh
Nuclear Repulsion	270.08887881	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF88_orca
O	-0.129327	0.621414	-0.548376
H	-0.813406	0.083606	0.025631
H	0.785952	0.725009	-0.068474
H	4.302396	-1.428441	1.214506
H	-3.952394	-2.912023	-0.010752
H	-1.131117	3.160480	-2.171867
O	2.033120	0.848047	0.661274
H	2.486213	1.694260	0.660742
O	-1.794585	-0.614570	0.809243
H	-1.569874	-0.819493	1.720242
H	2.716853	0.145191	0.560678
H	-2.236347	-1.413628	0.435249
O	-2.999617	-2.813988	-0.072291
H	-2.713600	-3.365614	-0.803373
O	3.859708	-1.079864	0.437518
H	4.462083	-1.203878	-0.298857
O	-1.003528	2.963306	-1.240384
H	-1.705760	3.414177	-0.764418
H	-0.500083	1.514533	-0.809801

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	H2	1.042442
O1	H3	1.038640
O1	H19	1.001731
H4	O15	0.959786
H5	O13	0.959782
H6	O17	0.960634
O7	H8	0.959880
O7	H11	0.985706
O9	H10	0.960421
O9	H12	0.986671
O13	H14	0.959467
O15	H16	0.959418
O17	H18	0.960707

Total SCF energy

	Value	Units
Total Energy	-458.05308759	Eh
Nuclear Repulsion	270.12895235	Eh
Electronic Energy	-728.18203994	Eh
One Electron Energy	-1159.51261215	Eh
Two Electron Energy	431.33057221	Eh
Potential Energy	-913.37199881	Eh
Kinetic Energy	455.31891123	Eh
Virial Ratio	2.00600497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.16912	-0.10810	0.06102
y	-0.19949	0.23866	0.03917
z	-0.34001	-0.14301	-0.48302
μ [Debye]			1.24150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05308759	Eh
Dispersion correction	-0.00454354	Eh
Final Single Point Energy	-458.01913996	Eh
Nuclear Repulsion	270.12895235	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF88_orca
O	-0.128791	0.619116	-0.547251
H	-0.813591	0.084617	0.029003
H	0.785734	0.725362	-0.066500
H	4.301809	-1.428174	1.211983
H	-3.953708	-2.911587	-0.014750
H	-1.128743	3.161082	-2.171463
O	2.033023	0.847934	0.662672
H	2.484203	1.695119	0.661952
O	-1.796071	-0.614118	0.810289
H	-1.570738	-0.817598	1.721446
H	2.717557	0.145809	0.560704
H	-2.235997	-1.414155	0.436042
O	-3.000742	-2.812063	-0.072902
H	-2.712534	-3.366359	-0.801212
O	3.858889	-1.078123	0.435770
H	4.460909	-1.200693	-0.300810
O	-1.001734	2.960770	-1.240859
H	-1.703251	3.410971	-0.763394
H	-0.499544	1.510625	-0.814218

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	H2	1.042453
O1	H3	1.038636
O1	H19	1.001757
H4	O15	0.959802
H5	O13	0.959912
H6	O17	0.960354
O7	H8	0.959837
O7	H11	0.985882
O9	H10	0.960409
O9	H12	0.986740
O13	H14	0.959554
O15	H16	0.959167
O17	H18	0.960614

Total SCF energy

	Value	Units
Total Energy	-458.05309523	Eh
Nuclear Repulsion	270.18135316	Eh
Electronic Energy	-728.23444839	Eh
One Electron Energy	-1159.61739973	Eh
Two Electron Energy	431.38295134	Eh
Potential Energy	-913.37351296	Eh
Kinetic Energy	455.32041773	Eh
Virial Ratio	2.00600166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17224	-0.10728	0.06496
y	-0.19731	0.23713	0.03981
z	-0.34191	-0.14274	-0.48466
μ [Debye]			1.24703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05309523	Eh
Dispersion correction	-0.00454473	Eh
Final Single Point Energy	-458.01914316	Eh
Nuclear Repulsion	270.18135316	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF88_orca
O	-0.128791	0.619116	-0.547251
H	-0.813591	0.084617	0.029003
H	0.785734	0.725362	-0.066500
H	4.301809	-1.428174	1.211983
H	-3.953708	-2.911587	-0.014750
H	-1.128743	3.161082	-2.171463
O	2.033023	0.847934	0.662672
H	2.484203	1.695119	0.661952
O	-1.796071	-0.614118	0.810289
H	-1.570738	-0.817598	1.721446
H	2.717557	0.145809	0.560704
H	-2.235997	-1.414155	0.436042
O	-3.000742	-2.812063	-0.072902
H	-2.712534	-3.366359	-0.801212
O	3.858889	-1.078123	0.435770
H	4.460909	-1.200693	-0.300810
O	-1.001734	2.960770	-1.240859
H	-1.703251	3.410971	-0.763394
H	-0.499544	1.510625	-0.814218

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	H2	1.042453
O1	H3	1.038636
O1	H19	1.001757
H4	O15	0.959802
H5	O13	0.959912
H6	O17	0.960354
O7	H8	0.959837
O7	H11	0.985882
O9	H10	0.960409
O9	H12	0.986740
O13	H14	0.959554
O15	H16	0.959167
O17	H18	0.960614

Total SCF energy

	Value	Units
Total Energy	-458.05309673	Eh
Nuclear Repulsion	270.18135316	Eh
Electronic Energy	-728.23444989	Eh
One Electron Energy	-1159.61748382	Eh
Two Electron Energy	431.38303393	Eh
Potential Energy	-913.37360628	Eh
Kinetic Energy	455.32050956	Eh
Virial Ratio	2.00600146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17224	-0.10731	0.06493
y	-0.19731	0.23711	0.03980
z	-0.34191	-0.14273	-0.48465
μ [Debye]			1.24700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05309673	Eh
Dispersion correction	-0.00454473	Eh
Final Single Point Energy	-458.01914466	Eh
Nuclear Repulsion	270.18135316	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/gas CONF88_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498993
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results