/6H2O/6Agua-solo/gas CONF46_orca

Title:	/6H2O/6Agua-solo/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499091
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 CONF46_orca
O	-2.215077	1.446383	0.058399
H	-1.978744	0.772793	0.743794
H	-2.989404	1.100220	-0.387536
H	1.078291	0.976473	-1.209823
H	0.343720	-2.452518	-1.321074
H	0.007042	2.930950	-1.347463
O	-1.585063	-0.425855	1.818519
H	-1.725067	-0.217617	2.743021
O	0.959940	-1.161084	1.593490
H	1.438118	-0.401636	1.244704
H	-0.644373	-0.726863	1.749340
H	1.021786	-1.800815	0.857351
O	1.202704	-2.325437	-0.915131
H	1.459455	-1.409644	-1.137153
O	1.812880	0.353814	-0.983490
H	2.586877	0.666979	-1.452650
O	-0.182274	2.010764	-1.537170
H	-0.963352	1.785741	-0.971400

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	0.958264
O1	H2	0.989618
H4	O15	0.989218
H5	O13	0.958537
H6	O17	0.958421
O7	H8	0.957950
O7	H11	0.990096
O9	H10	0.962843
O9	H12	0.977231
O13	H14	0.976674
O15	H16	0.957734
O17	H18	0.990360

Total SCF energy

	Value	Units
Total Energy	-457.67481751	Eh
Nuclear Repulsion	284.94131339	Eh
Electronic Energy	-742.61613090	Eh
One Electron Energy	-1198.47212847	Eh
Two Electron Energy	455.85599757	Eh
Potential Energy	-912.66177149	Eh
Kinetic Energy	454.98695398	Eh
Virial Ratio	2.00590756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29288	0.01858	-0.27430
y	1.18769	-0.17644	1.01125
z	-0.46456	0.11980	-0.34476
μ [Debye]			2.80374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67481751	Eh
Dispersion correction	-0.00519852	Eh
Final Single Point Energy	-457.63522981	Eh
Nuclear Repulsion	284.94131339	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF46_orca
O	-2.213971	1.446458	0.058671
H	-1.977892	0.772430	0.743674
H	-2.988843	1.101069	-0.386788
H	1.079440	0.980279	-1.209135
H	0.342536	-2.455252	-1.318756
H	0.005369	2.932478	-1.349012
O	-1.585450	-0.426839	1.817378
H	-1.724477	-0.219721	2.742320
O	0.959980	-1.161731	1.594448
H	1.439605	-0.401635	1.249142
H	-0.645508	-0.729099	1.746665
H	1.023016	-1.799458	0.856874
O	1.202182	-2.325689	-0.915276
H	1.456252	-1.408668	-1.134894
O	1.812634	0.355059	-0.984264
H	2.587285	0.665297	-1.454622
O	-0.182487	2.012052	-1.538889
H	-0.962220	1.785614	-0.971807

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	0.958203
O1	H2	0.989584
H4	O15	0.989465
H5	O13	0.958423
H6	O17	0.958398
O7	H8	0.957990
O7	H11	0.989875
O9	H10	0.962820
O9	H12	0.977080
O13	H14	0.976581
O15	H16	0.957898
O17	H18	0.990374

Total SCF energy

	Value	Units
Total Energy	-457.67478911	Eh
Nuclear Repulsion	284.90582369	Eh
Electronic Energy	-742.58061280	Eh
One Electron Energy	-1198.39985589	Eh
Two Electron Energy	455.81924309	Eh
Potential Energy	-912.66171852	Eh
Kinetic Energy	454.98692942	Eh
Virial Ratio	2.00590755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29233	0.01768	-0.27465
y	1.18588	-0.17622	1.00965
z	-0.45819	0.11924	-0.33896
μ [Debye]			2.79566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67478911	Eh
Dispersion correction	-0.00519732	Eh
Final Single Point Energy	-457.63523301	Eh
Nuclear Repulsion	284.90582369	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF46_orca
O	-2.213971	1.446458	0.058671
H	-1.977892	0.772430	0.743674
H	-2.988843	1.101069	-0.386788
H	1.079440	0.980279	-1.209135
H	0.342536	-2.455252	-1.318756
H	0.005369	2.932478	-1.349012
O	-1.585450	-0.426839	1.817378
H	-1.724477	-0.219721	2.742320
O	0.959980	-1.161731	1.594448
H	1.439605	-0.401635	1.249142
H	-0.645508	-0.729099	1.746665
H	1.023016	-1.799458	0.856874
O	1.202182	-2.325689	-0.915276
H	1.456252	-1.408668	-1.134894
O	1.812634	0.355059	-0.984264
H	2.587285	0.665297	-1.454622
O	-0.182487	2.012052	-1.538889
H	-0.962220	1.785614	-0.971807

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	0.958203
O1	H2	0.989584
H4	O15	0.989465
H5	O13	0.958423
H6	O17	0.958398
O7	H8	0.957990
O7	H11	0.989875
O9	H10	0.962820
O9	H12	0.977080
O13	H14	0.976581
O15	H16	0.957898
O17	H18	0.990374

Total SCF energy

	Value	Units
Total Energy	-457.67478785	Eh
Nuclear Repulsion	284.90582369	Eh
Electronic Energy	-742.58061154	Eh
One Electron Energy	-1198.39978989	Eh
Two Electron Energy	455.81917835	Eh
Potential Energy	-912.66163419	Eh
Kinetic Energy	454.98684634	Eh
Virial Ratio	2.00590773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29233	0.01768	-0.27466
y	1.18588	-0.17621	1.00967
z	-0.45819	0.11921	-0.33898
μ [Debye]			2.79571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67478785	Eh
Dispersion correction	-0.00519732	Eh
Final Single Point Energy	-457.63523175	Eh
Nuclear Repulsion	284.90582369	Eh

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