/6H2O/6Agua-solo/gas CONF25_orca

Title:	/6H2O/6Agua-solo/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499042
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 CONF25_orca
O	-0.905934	-1.364702	1.752215
H	-1.071190	-1.138921	2.667861
H	-1.342262	-0.656674	1.203135
H	0.780773	2.209527	1.349706
H	-0.980303	0.803325	-2.844805
H	0.618867	-1.569092	1.236878
O	-1.863996	0.583461	0.275090
H	-1.734321	0.316214	-0.652245
O	1.613586	0.208625	-0.990723
H	2.494379	0.248281	-1.367111
H	-1.212063	1.295927	0.401896
H	1.613734	-0.542911	-0.331644
O	-0.879022	0.007197	-2.320998
H	0.039593	0.022612	-2.004683
O	0.403616	2.247119	0.469416
H	0.937142	1.632405	-0.065531
O	1.503519	-1.685840	0.794821
H	1.482000	-2.571237	0.427164

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	0.957441
O1	H3	0.996581
H4	O15	0.958421
H5	O13	0.958359
H6	O17	0.995818
O7	H11	0.974014
O7	H8	0.973749
O9	H10	0.958664
O9	H12	0.999596
O13	H14	0.971672
O15	H16	0.974008
O17	H18	0.958938

Total SCF energy

	Value	Units
Total Energy	-457.67853189	Eh
Nuclear Repulsion	297.02083547	Eh
Electronic Energy	-754.69936736	Eh
One Electron Energy	-1222.52581234	Eh
Two Electron Energy	467.82644498	Eh
Potential Energy	-912.65457375	Eh
Kinetic Energy	454.97604186	Eh
Virial Ratio	2.00593985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56718	-0.12863	1.43855
y	0.04806	-0.05654	-0.00848
z	0.05076	-0.04028	0.01048
μ [Debye]			3.65665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67853189	Eh
Dispersion correction	-0.00579378	Eh
Final Single Point Energy	-457.63751329	Eh
Nuclear Repulsion	297.02083547	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF25_orca
O	-0.907511	-1.364837	1.750061
H	-1.072034	-1.145393	2.667744
H	-1.343614	-0.651752	1.207263
H	0.781708	2.212126	1.348311
H	-0.979660	0.803090	-2.845162
H	0.617596	-1.572154	1.236963
O	-1.865403	0.584736	0.274361
H	-1.733537	0.314802	-0.651812
O	1.614458	0.208449	-0.991390
H	2.495016	0.248404	-1.368099
H	-1.211301	1.295099	0.402908
H	1.614516	-0.541913	-0.330864
O	-0.879627	0.007075	-2.320762
H	0.038686	0.022082	-2.003823
O	0.404359	2.248755	0.468361
H	0.937338	1.633062	-0.066148
O	1.502692	-1.685094	0.794547
H	1.484433	-2.571227	0.427981

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	0.957792
O1	H3	0.996647
H4	O15	0.958147
H5	O13	0.958458
H6	O17	0.995933
O7	H11	0.974161
O7	H8	0.973678
O9	H10	0.958587
O9	H12	0.999669
O13	H14	0.971583
O15	H16	0.974086
O17	H18	0.959133

Total SCF energy

	Value	Units
Total Energy	-457.67851559	Eh
Nuclear Repulsion	296.97502133	Eh
Electronic Energy	-754.65353693	Eh
One Electron Energy	-1222.43559645	Eh
Two Electron Energy	467.78205952	Eh
Potential Energy	-912.65259519	Eh
Kinetic Energy	454.97407959	Eh
Virial Ratio	2.00594415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57417	-0.12995	1.44422
y	0.04000	-0.05570	-0.01570
z	0.06235	-0.04289	0.01946
μ [Debye]			3.67147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67851559	Eh
Dispersion correction	-0.00579132	Eh
Final Single Point Energy	-457.63751616	Eh
Nuclear Repulsion	296.97502133	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF25_orca
O	-0.907511	-1.364837	1.750061
H	-1.072034	-1.145393	2.667744
H	-1.343614	-0.651752	1.207263
H	0.781708	2.212126	1.348311
H	-0.979660	0.803090	-2.845162
H	0.617596	-1.572154	1.236963
O	-1.865403	0.584736	0.274361
H	-1.733537	0.314802	-0.651812
O	1.614458	0.208449	-0.991390
H	2.495016	0.248404	-1.368099
H	-1.211301	1.295099	0.402908
H	1.614516	-0.541913	-0.330864
O	-0.879627	0.007075	-2.320762
H	0.038686	0.022082	-2.003823
O	0.404359	2.248755	0.468361
H	0.937338	1.633062	-0.066148
O	1.502692	-1.685094	0.794547
H	1.484433	-2.571227	0.427981

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	0.957792
O1	H3	0.996647
H4	O15	0.958147
H5	O13	0.958458
H6	O17	0.995933
O7	H11	0.974161
O7	H8	0.973678
O9	H10	0.958587
O9	H12	0.999669
O13	H14	0.971583
O15	H16	0.974086
O17	H18	0.959133

Total SCF energy

	Value	Units
Total Energy	-457.67852905	Eh
Nuclear Repulsion	296.97502133	Eh
Electronic Energy	-754.65355038	Eh
One Electron Energy	-1222.43643236	Eh
Two Electron Energy	467.78288198	Eh
Potential Energy	-912.65346526	Eh
Kinetic Energy	454.97493622	Eh
Virial Ratio	2.00594229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57417	-0.12992	1.44425
y	0.04000	-0.05565	-0.01565
z	0.06235	-0.04286	0.01949
μ [Debye]			3.67154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67852905	Eh
Dispersion correction	-0.00579132	Eh
Final Single Point Energy	-457.63752962	Eh
Nuclear Repulsion	296.97502133	Eh

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