/6H2O/6Agua-solo/water CONF19_orca

Title:	/6H2O/6Agua-solo/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498734
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/water CONF19_orca
O	-1.379351	-0.382155	2.247912
H	-1.348269	-0.794816	1.360202
H	-1.394024	-1.124177	2.860580
H	1.559617	-0.324119	0.604573
H	-1.475530	0.032952	-1.420063
H	1.311103	2.115843	-1.527826
O	-1.033102	-1.325966	-0.320917
H	-1.202377	-2.240956	-0.567097
O	1.268867	0.402823	2.231179
H	0.319604	0.165350	2.298656
H	-0.046630	-1.215916	-0.329877
H	1.708777	-0.195863	2.841967
O	-1.559462	0.861284	-1.934719
H	-1.850004	1.510273	-1.283752
O	1.576490	-0.754954	-0.275041
H	1.528274	-0.016341	-0.915599
O	1.162451	1.337226	-2.073065
H	0.188505	1.222291	-2.070812

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	0.979431
O1	H3	0.962379
H4	O15	0.979604
H5	O13	0.978800
H6	O17	0.962095
O7	H11	0.992632
O7	H8	0.962531
O9	H10	0.980840
O9	H12	0.961773
O13	H14	0.964033
O15	H16	0.978871
O17	H18	0.980707

Solvation input


CPCM Dielectric	-0.06017083Eh
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	-457.71783942	Eh
Nuclear Repulsion	290.98362647	Eh
Electronic Energy	-748.70146589	Eh
One Electron Energy	-1210.19569396	Eh
Two Electron Energy	461.49422807	Eh
Potential Energy	-912.58170994	Eh
Kinetic Energy	454.86387052	Eh
Virial Ratio	2.00627434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64320	-0.21348	-0.85668
y	-0.95055	-0.06831	-1.01886
z	1.74817	0.02917	1.77734
μ [Debye]			5.64423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71783942	Eh
Dispersion correction	-0.00568527	Eh
Final Single Point Energy	-457.67609701	Eh
CPCM Dielectric	-0.06017083	Eh
Nuclear Repulsion	290.98362647	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF19_orca
O	-1.378011	-0.383034	2.249732
H	-1.350863	-0.789013	1.359369
H	-1.389456	-1.129613	2.856303
H	1.559310	-0.322041	0.605533
H	-1.473581	0.034752	-1.412236
H	1.308315	2.114802	-1.526210
O	-1.033089	-1.323296	-0.318272
H	-1.203907	-2.237394	-0.566531
O	1.268001	0.402678	2.231580
H	0.319179	0.162804	2.300561
H	-0.046649	-1.213195	-0.332521
H	1.710384	-0.197536	2.839267
O	-1.556319	0.857665	-1.934602
H	-1.853939	1.511176	-1.293477
O	1.576084	-0.754286	-0.273559
H	1.527199	-0.015881	-0.914668
O	1.163104	1.335471	-2.071039
H	0.189246	1.218752	-2.072811

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	0.978929
O1	H3	0.961998
H4	O15	0.979755
H5	O13	0.978211
H6	O17	0.961916
O7	H11	0.992668
O7	H8	0.962490
O9	H10	0.981102
O9	H12	0.961896
O13	H14	0.962650
O15	H16	0.979108
O17	H18	0.980829

Solvation input


CPCM Dielectric	-0.06009363Eh
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	-457.71792884	Eh
Nuclear Repulsion	291.14718723	Eh
Electronic Energy	-748.86511607	Eh
One Electron Energy	-1210.52120297	Eh
Two Electron Energy	461.65608689	Eh
Potential Energy	-912.58933871	Eh
Kinetic Energy	454.87140987	Eh
Virial Ratio	2.00625785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65282	-0.21495	-0.86777
y	-0.94288	-0.06896	-1.01184
z	1.72707	0.02952	1.75659
μ [Debye]			5.60491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71792884	Eh
Dispersion correction	-0.00569047	Eh
Final Single Point Energy	-457.67611114	Eh
CPCM Dielectric	-0.06009363	Eh
Nuclear Repulsion	291.14718723	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF19_orca
O	-1.378011	-0.383034	2.249732
H	-1.350863	-0.789013	1.359369
H	-1.389456	-1.129613	2.856303
H	1.559310	-0.322041	0.605533
H	-1.473581	0.034752	-1.412236
H	1.308315	2.114802	-1.526210
O	-1.033089	-1.323296	-0.318272
H	-1.203907	-2.237394	-0.566531
O	1.268001	0.402678	2.231580
H	0.319179	0.162804	2.300561
H	-0.046649	-1.213195	-0.332521
H	1.710384	-0.197536	2.839267
O	-1.556319	0.857665	-1.934602
H	-1.853939	1.511176	-1.293477
O	1.576084	-0.754286	-0.273559
H	1.527199	-0.015881	-0.914668
O	1.163104	1.335471	-2.071039
H	0.189246	1.218752	-2.072811

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	0.978929
O1	H3	0.961998
H4	O15	0.979755
H5	O13	0.978211
H6	O17	0.961916
O7	H11	0.992668
O7	H8	0.962490
O9	H10	0.981102
O9	H12	0.961896
O13	H14	0.962650
O15	H16	0.979108
O17	H18	0.980829

Solvation input


CPCM Dielectric	-0.06009471Eh
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	-457.71790643	Eh
Nuclear Repulsion	291.14718723	Eh
Electronic Energy	-748.86509366	Eh
One Electron Energy	-1210.51992716	Eh
Two Electron Energy	461.65483350	Eh
Potential Energy	-912.58790743	Eh
Kinetic Energy	454.87000100	Eh
Virial Ratio	2.00626092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65282	-0.21512	-0.86794
y	-0.94288	-0.06883	-1.01172
z	1.72707	0.02963	1.75669
μ [Debye]			5.60515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71790643	Eh
Dispersion correction	-0.00569047	Eh
Final Single Point Energy	-457.67608872	Eh
CPCM Dielectric	-0.06009471	Eh
Nuclear Repulsion	291.14718723	Eh

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