/6H2O/6Agua-solo/gas CONF17_orca

Title:	/6H2O/6Agua-solo/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499024
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 CONF17_orca
O	-2.010007	-1.820191	0.027384
H	-1.212735	-1.610005	0.579575
H	-2.684353	-2.111873	0.642800
H	1.290815	1.645414	-0.439666
H	0.904798	-1.127679	1.076346
H	-1.091510	1.330470	-0.386603
O	-2.319435	0.527226	-1.125157
H	-2.209232	0.382850	-2.066095
O	2.477239	-1.066211	0.260031
H	2.462622	-0.178124	-0.156358
H	-2.304431	-0.376846	-0.714162
H	3.197427	-1.040661	0.891704
O	0.026731	-0.945109	1.474035
H	-0.093371	0.003490	1.340802
O	2.202379	1.446447	-0.737811
H	2.181689	1.496799	-1.694141
O	-0.354345	1.734283	0.143958
H	-0.704214	2.537523	0.532249

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	0.992338
O1	H3	0.958414
H4	O15	0.979504
H5	O13	0.981066
H6	O17	0.993968
O7	H8	0.958308
O7	H11	0.993221
O9	H10	0.980965
O9	H12	0.958298
O13	H14	0.965410
O15	H16	0.957878
O17	H18	0.958318

Total SCF energy

	Value	Units
Total Energy	-457.67996853	Eh
Nuclear Repulsion	289.25024468	Eh
Electronic Energy	-746.93021322	Eh
One Electron Energy	-1207.09074853	Eh
Two Electron Energy	460.16053531	Eh
Potential Energy	-912.65571031	Eh
Kinetic Energy	454.97574178	Eh
Virial Ratio	2.00594367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25605	0.01069	-0.24536
y	0.99756	-0.08527	0.91228
z	-0.39823	0.00778	-0.39044
μ [Debye]			2.59824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67996853	Eh
Dispersion correction	-0.00546755	Eh
Final Single Point Energy	-457.63873717	Eh
Nuclear Repulsion	289.25024468	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF17_orca
O	-2.007259	-1.819820	0.026560
H	-1.212273	-1.608716	0.581805
H	-2.682513	-2.112879	0.640244
H	1.291498	1.646904	-0.440587
H	0.906258	-1.128528	1.076711
H	-1.097532	1.333074	-0.387657
O	-2.322362	0.527369	-1.124839
H	-2.210530	0.381255	-2.065530
O	2.478456	-1.068430	0.258526
H	2.465495	-0.179161	-0.155125
H	-2.307982	-0.375771	-0.711713
H	3.197335	-1.044918	0.891586
O	0.028153	-0.945240	1.473377
H	-0.090557	0.003616	1.341061
O	2.203466	1.447034	-0.734987
H	2.185240	1.494829	-1.691811
O	-0.358138	1.737632	0.139591
H	-0.706687	2.539554	0.531686

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	0.992403
O1	H3	0.958363
H4	O15	0.978931
H5	O13	0.980819
H6	O17	0.994164
O7	H8	0.958517
O7	H11	0.993248
O9	H10	0.980854
O9	H12	0.958178
O13	H14	0.965364
O15	H16	0.958190
O17	H18	0.958282

Total SCF energy

	Value	Units
Total Energy	-457.67991129	Eh
Nuclear Repulsion	289.16647566	Eh
Electronic Energy	-746.84638694	Eh
One Electron Energy	-1206.92587136	Eh
Two Electron Energy	460.07948442	Eh
Potential Energy	-912.65629291	Eh
Kinetic Energy	454.97638162	Eh
Virial Ratio	2.00594213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25544	0.01235	-0.24308
y	0.99232	-0.08710	0.90522
z	-0.38770	0.00585	-0.38185
μ [Debye]			2.57252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67991129	Eh
Dispersion correction	-0.00546337	Eh
Final Single Point Energy	-457.63873854	Eh
Nuclear Repulsion	289.16647566	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF17_orca
O	-2.007259	-1.819820	0.026560
H	-1.212273	-1.608716	0.581805
H	-2.682513	-2.112879	0.640244
H	1.291498	1.646904	-0.440587
H	0.906258	-1.128528	1.076711
H	-1.097532	1.333074	-0.387657
O	-2.322362	0.527369	-1.124839
H	-2.210530	0.381255	-2.065530
O	2.478456	-1.068430	0.258526
H	2.465495	-0.179161	-0.155125
H	-2.307982	-0.375771	-0.711713
H	3.197335	-1.044918	0.891586
O	0.028153	-0.945240	1.473377
H	-0.090557	0.003616	1.341061
O	2.203466	1.447034	-0.734987
H	2.185240	1.494829	-1.691811
O	-0.358138	1.737632	0.139591
H	-0.706687	2.539554	0.531686

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	0.992403
O1	H3	0.958363
H4	O15	0.978931
H5	O13	0.980819
H6	O17	0.994164
O7	H8	0.958517
O7	H11	0.993248
O9	H10	0.980854
O9	H12	0.958178
O13	H14	0.965364
O15	H16	0.958190
O17	H18	0.958282

Total SCF energy

	Value	Units
Total Energy	-457.67990509	Eh
Nuclear Repulsion	289.16647566	Eh
Electronic Energy	-746.84638075	Eh
One Electron Energy	-1206.92539107	Eh
Two Electron Energy	460.07901032	Eh
Potential Energy	-912.65589036	Eh
Kinetic Energy	454.97598526	Eh
Virial Ratio	2.00594299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25544	0.01242	-0.24301
y	0.99232	-0.08712	0.90520
z	-0.38770	0.00569	-0.38201
μ [Debye]			2.57258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67990509	Eh
Dispersion correction	-0.00546337	Eh
Final Single Point Energy	-457.63873234	Eh
Nuclear Repulsion	289.16647566	Eh

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