/6H2O/6Agua-solo/gas CONF34_orca

Title:	/6H2O/6Agua-solo/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499060
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF34_orca
O	-0.023086	-1.959268	0.260154
H	0.504506	-1.726288	-0.523108
H	0.403986	-1.480067	1.000266
H	-1.301649	0.697397	-0.822672
H	0.671984	-1.136968	-2.823664
H	-2.601171	-0.381771	0.591476
O	0.747261	2.126169	1.055386
H	0.290882	1.956292	0.208488
O	1.118728	-0.340525	2.164541
H	1.008389	0.564481	1.805231
H	0.154359	2.679067	1.565949
H	2.064600	-0.467681	2.249470
O	1.100238	-0.754975	-2.055991
H	0.616405	0.066858	-1.876317
O	-0.641905	1.358159	-1.186535
H	-1.114979	1.926206	-1.796702
O	-2.140305	-0.527181	-0.236549
H	-1.404465	-1.175819	-0.026949

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	H3	0.979689
O1	H2	0.972693
H4	O15	1.002130
H5	O13	0.958458
H6	O17	0.958732
O7	H8	0.976922
O7	H11	0.958073
O9	H10	0.979956
O9	H12	0.958152
O13	H14	0.970457
O15	H16	0.958530
O17	H18	1.003057

Total SCF energy

	Value	Units
Total Energy	-457.67757991	Eh
Nuclear Repulsion	296.63351059	Eh
Electronic Energy	-754.31109050	Eh
One Electron Energy	-1221.77119155	Eh
Two Electron Energy	467.46010105	Eh
Potential Energy	-912.65357292	Eh
Kinetic Energy	454.97599301	Eh
Virial Ratio	2.00593787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85651	0.10719	-0.74932
y	1.42912	-0.08615	1.34297
z	-0.37501	0.01187	-0.36314
μ [Debye]			4.01646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67757991	Eh
Dispersion correction	-0.00576879	Eh
Final Single Point Energy	-457.63637468	Eh
Nuclear Repulsion	296.63351059	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF34_orca
O	-0.023047	-1.959498	0.260158
H	0.505115	-1.725338	-0.522308
H	0.402501	-1.480169	1.001108
H	-1.301690	0.697004	-0.823262
H	0.671763	-1.137088	-2.823554
H	-2.601649	-0.381620	0.590997
O	0.747382	2.126332	1.055467
H	0.291482	1.956644	0.208283
O	1.119377	-0.340668	2.164380
H	1.007715	0.564683	1.806310
H	0.153526	2.677775	1.566435
H	2.065475	-0.467398	2.247112
O	1.100255	-0.755120	-2.056113
H	0.616478	0.066751	-1.876339
O	-0.641868	1.358294	-1.186077
H	-1.114418	1.926073	-1.796937
O	-2.140471	-0.527363	-0.236764
H	-1.404147	-1.175209	-0.026423

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	H3	0.979722
O1	H2	0.972645
H4	O15	1.002150
H5	O13	0.958369
H6	O17	0.958705
O7	H8	0.976913
O7	H11	0.958041
O9	H10	0.979971
O9	H12	0.958127
O13	H14	0.970480
O15	H16	0.958554
O17	H18	1.003056

Total SCF energy

	Value	Units
Total Energy	-457.67756913	Eh
Nuclear Repulsion	296.62571210	Eh
Electronic Energy	-754.30328123	Eh
One Electron Energy	-1221.75340560	Eh
Two Electron Energy	467.45012437	Eh
Potential Energy	-912.65354097	Eh
Kinetic Energy	454.97597184	Eh
Virial Ratio	2.00593789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85825	0.10751	-0.75074
y	1.43013	-0.08647	1.34365
z	-0.37513	0.01166	-0.36347
μ [Debye]			4.01984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67756913	Eh
Dispersion correction	-0.00576887	Eh
Final Single Point Energy	-457.6363673	Eh
Nuclear Repulsion	296.6257121	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF34_orca
O	-0.023273	-1.959264	0.260405
H	0.504515	-1.726255	-0.522686
H	0.403496	-1.479968	1.000638
H	-1.301529	0.697469	-0.822498
H	0.672020	-1.137103	-2.823505
H	-2.601560	-0.381910	0.591163
O	0.747102	2.126340	1.055432
H	0.290892	1.956700	0.208407
O	1.119145	-0.340355	2.164409
H	1.008708	0.564706	1.805292
H	0.153650	2.678190	1.566443
H	2.065063	-0.467808	2.248215
O	1.100273	-0.755205	-2.055867
H	0.616610	0.066771	-1.876345
O	-0.641744	1.358181	-1.186425
H	-1.114729	1.926139	-1.796770
O	-2.140480	-0.527110	-0.236755
H	-1.404379	-1.175431	-0.027079

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	H3	0.979695
O1	H2	0.972669
H4	O15	1.002147
H5	O13	0.958392
H6	O17	0.958711
O7	H8	0.976912
O7	H11	0.958048
O9	H10	0.979947
O9	H12	0.958138
O13	H14	0.970465
O15	H16	0.958547
O17	H18	1.003060

Total SCF energy

	Value	Units
Total Energy	-457.67757166	Eh
Nuclear Repulsion	296.63159716	Eh
Electronic Energy	-754.30916883	Eh
One Electron Energy	-1221.76659159	Eh
Two Electron Energy	467.45742276	Eh
Potential Energy	-912.65368733	Eh
Kinetic Energy	454.97611567	Eh
Virial Ratio	2.00593758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85674	0.10729	-0.74945
y	1.42860	-0.08625	1.34235
z	-0.37550	0.01180	-0.36370
μ [Debye]			4.01560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67757166	Eh
Dispersion correction	-0.0057688	Eh
Final Single Point Energy	-457.63636805	Eh
Nuclear Repulsion	296.63159716	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF34_orca
O	-0.023273	-1.959264	0.260405
H	0.504515	-1.726255	-0.522686
H	0.403496	-1.479968	1.000638
H	-1.301529	0.697469	-0.822498
H	0.672020	-1.137103	-2.823505
H	-2.601560	-0.381910	0.591163
O	0.747102	2.126340	1.055432
H	0.290892	1.956700	0.208407
O	1.119145	-0.340355	2.164409
H	1.008708	0.564706	1.805292
H	0.153650	2.678190	1.566443
H	2.065063	-0.467808	2.248215
O	1.100273	-0.755205	-2.055867
H	0.616610	0.066771	-1.876345
O	-0.641744	1.358181	-1.186425
H	-1.114729	1.926139	-1.796770
O	-2.140480	-0.527110	-0.236755
H	-1.404379	-1.175431	-0.027079

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	H3	0.979695
O1	H2	0.972669
H4	O15	1.002147
H5	O13	0.958392
H6	O17	0.958711
O7	H8	0.976912
O7	H11	0.958048
O9	H10	0.979947
O9	H12	0.958138
O13	H14	0.970465
O15	H16	0.958547
O17	H18	1.003060

Total SCF energy

	Value	Units
Total Energy	-457.67757271	Eh
Nuclear Repulsion	296.63159716	Eh
Electronic Energy	-754.30916987	Eh
One Electron Energy	-1221.76655570	Eh
Two Electron Energy	467.45738583	Eh
Potential Energy	-912.65369153	Eh
Kinetic Energy	454.97611882	Eh
Virial Ratio	2.00593757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85674	0.10725	-0.74949
y	1.42860	-0.08619	1.34241
z	-0.37550	0.01184	-0.36366
μ [Debye]			4.01576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67757271	Eh
Dispersion correction	-0.0057688	Eh
Final Single Point Energy	-457.6363691	Eh
Nuclear Repulsion	296.63159716	Eh

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