/6H2O/6Agua-solo/gas CONF8_orca

Title:	/6H2O/6Agua-solo/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499109
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF8_orca
O	-2.136921	-1.398025	0.195734
H	-1.697521	-0.701196	0.753932
H	-3.077505	-1.311064	0.360567
H	-0.354963	0.613982	-1.647918
H	3.164704	1.161529	-0.210993
H	-0.720795	-1.366310	-2.503452
O	-0.914026	0.580170	1.449510
H	-0.641102	1.107780	0.687885
O	1.570278	-0.355755	2.137924
H	2.019115	-0.108598	1.302340
H	-0.071635	0.260041	1.836138
H	1.566464	-1.314486	2.151294
O	2.551732	0.428421	-0.286147
H	1.746161	0.797597	-0.702002
O	0.159197	1.355369	-1.226719
H	0.002693	2.131399	-1.766116
O	-1.257079	-0.643374	-2.170657
H	-1.669705	-0.983714	-1.333724

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	H2	0.995102
O1	H3	0.958869
H4	O15	0.995703
H5	O13	0.958556
H6	O17	0.959682
O7	H11	0.980605
O7	H8	0.965884
O9	H12	0.958832
O9	H10	0.980174
O13	H14	0.978862
O15	H16	0.957948
O17	H18	0.993251

Total SCF energy

	Value	Units
Total Energy	-457.68003733	Eh
Nuclear Repulsion	291.58997196	Eh
Electronic Energy	-749.27000928	Eh
One Electron Energy	-1211.72271348	Eh
Two Electron Energy	462.45270420	Eh
Potential Energy	-912.65180489	Eh
Kinetic Energy	454.97176757	Eh
Virial Ratio	2.00595261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26598	-0.01413	0.25185
y	0.29412	-0.03270	0.26141
z	-1.05821	0.06980	-0.98841
μ [Debye]			2.67642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68003733	Eh
Dispersion correction	-0.00555464	Eh
Final Single Point Energy	-457.63872661	Eh
Nuclear Repulsion	291.58997196	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF8_orca
O	-2.138373	-1.399572	0.197779
H	-1.705513	-0.697839	0.753325
H	-3.079288	-1.315447	0.359626
H	-0.354232	0.614774	-1.646730
H	3.166653	1.161154	-0.211332
H	-0.722487	-1.366006	-2.503852
O	-0.915100	0.577187	1.449734
H	-0.644512	1.106382	0.688202
O	1.570682	-0.353847	2.136034
H	2.018607	-0.107481	1.299791
H	-0.071203	0.259400	1.834755
H	1.568576	-1.312215	2.151545
O	2.553846	0.428328	-0.287079
H	1.748378	0.796960	-0.702976
O	0.160170	1.355873	-1.225382
H	0.007205	2.132511	-1.765713
O	-1.254629	-0.642422	-2.167577
H	-1.669685	-0.983973	-1.332553

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	H2	0.994197
O1	H3	0.958432
H4	O15	0.995676
H5	O13	0.958282
H6	O17	0.959078
O7	H11	0.980506
O7	H8	0.966021
O9	H12	0.958496
O9	H10	0.980120
O13	H14	0.978590
O15	H16	0.958396
O17	H18	0.993073

Total SCF energy

	Value	Units
Total Energy	-457.68003619	Eh
Nuclear Repulsion	291.61832661	Eh
Electronic Energy	-749.29836280	Eh
One Electron Energy	-1211.78164466	Eh
Two Electron Energy	462.48328187	Eh
Potential Energy	-912.65622301	Eh
Kinetic Energy	454.97618682	Eh
Virial Ratio	2.00594284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25745	-0.01154	0.24592
y	0.29726	-0.03480	0.26246
z	-1.06786	0.06998	-0.99788
μ [Debye]			2.69613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68003619	Eh
Dispersion correction	-0.00555357	Eh
Final Single Point Energy	-457.63873161	Eh
Nuclear Repulsion	291.61832661	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF8_orca
O	-2.138373	-1.399572	0.197779
H	-1.705513	-0.697839	0.753325
H	-3.079288	-1.315447	0.359626
H	-0.354232	0.614774	-1.646730
H	3.166653	1.161154	-0.211332
H	-0.722487	-1.366006	-2.503852
O	-0.915100	0.577187	1.449734
H	-0.644512	1.106382	0.688202
O	1.570682	-0.353847	2.136034
H	2.018607	-0.107481	1.299791
H	-0.071203	0.259400	1.834755
H	1.568576	-1.312215	2.151545
O	2.553846	0.428328	-0.287079
H	1.748378	0.796960	-0.702976
O	0.160170	1.355873	-1.225382
H	0.007205	2.132511	-1.765713
O	-1.254629	-0.642422	-2.167577
H	-1.669685	-0.983973	-1.332553

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	H2	0.994197
O1	H3	0.958432
H4	O15	0.995676
H5	O13	0.958282
H6	O17	0.959078
O7	H11	0.980506
O7	H8	0.966021
O9	H12	0.958496
O9	H10	0.980120
O13	H14	0.978590
O15	H16	0.958396
O17	H18	0.993073

Total SCF energy

	Value	Units
Total Energy	-457.68004985	Eh
Nuclear Repulsion	291.61832661	Eh
Electronic Energy	-749.29837646	Eh
One Electron Energy	-1211.78229176	Eh
Two Electron Energy	462.48391530	Eh
Potential Energy	-912.65708449	Eh
Kinetic Energy	454.97703463	Eh
Virial Ratio	2.00594099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25745	-0.01141	0.24605
y	0.29726	-0.03487	0.26239
z	-1.06786	0.07010	-0.99776
μ [Debye]			2.69587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68004985	Eh
Dispersion correction	-0.00555357	Eh
Final Single Point Energy	-457.63874527	Eh
Nuclear Repulsion	291.61832661	Eh

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