/6H2O/6Agua-solo/gas CONF9_orca

Title:	/6H2O/6Agua-solo/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499111
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 CONF9_orca
O	-2.130847	-1.405678	0.204360
H	-1.698133	-0.702846	0.758679
H	-3.071702	-1.325279	0.368470
H	-0.358102	0.614876	-1.644649
H	3.163752	1.160857	-0.222361
H	-0.712840	-1.369304	-2.494231
O	-0.916869	0.580290	1.452638
H	-0.071536	0.263626	1.835408
O	1.571788	-0.348200	2.130853
H	1.569278	-1.306329	2.147039
H	-0.648938	1.110688	0.691239
H	2.018025	-0.102648	1.293262
O	2.548325	0.430165	-0.296693
H	1.742402	0.802490	-0.707964
O	0.153700	1.359377	-1.226229
H	-0.002089	2.132773	-1.769786
O	-1.252735	-0.649024	-2.162714
H	-1.664545	-0.990256	-1.325831

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	0.994225
O1	H3	0.958438
H4	O15	0.995640
H5	O13	0.958220
H6	O17	0.959267
O7	H8	0.980498
O7	H11	0.965835
O9	H10	0.958269
O9	H12	0.980297
O13	H14	0.978408
O15	H16	0.958053
O17	H18	0.993177

Total SCF energy

	Value	Units
Total Energy	-457.68001363	Eh
Nuclear Repulsion	291.69295251	Eh
Electronic Energy	-749.37296613	Eh
One Electron Energy	-1211.92689153	Eh
Two Electron Energy	462.55392540	Eh
Potential Energy	-912.65782006	Eh
Kinetic Energy	454.97780643	Eh
Virial Ratio	2.00593921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26540	-0.01425	0.25114
y	0.29531	-0.03397	0.26134
z	-1.06139	0.07011	-0.99128
μ [Debye]			2.68279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68001363	Eh
Dispersion correction	-0.00555688	Eh
Final Single Point Energy	-457.63872415	Eh
Nuclear Repulsion	291.69295251	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF9_orca
O	-2.133830	-1.407827	0.205621
H	-1.703091	-0.704112	0.759772
H	-3.074753	-1.327395	0.368830
H	-0.357019	0.616120	-1.643092
H	3.166139	1.161794	-0.223243
H	-0.715126	-1.368709	-2.495635
O	-0.919054	0.577331	1.452216
H	-0.072285	0.262422	1.833577
O	1.572118	-0.345041	2.128665
H	1.571499	-1.303360	2.148432
H	-0.652980	1.109459	0.691156
H	2.017419	-0.101567	1.290205
O	2.551593	0.430247	-0.296770
H	1.745110	0.799611	-0.710230
O	0.154819	1.360473	-1.224298
H	0.003439	2.134374	-1.769252
O	-1.249977	-0.647411	-2.159229
H	-1.665082	-0.990825	-1.325233

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	0.993898
O1	H3	0.958354
H4	O15	0.995705
H5	O13	0.958245
H6	O17	0.958908
O7	H8	0.980623
O7	H11	0.966006
O9	H10	0.958523
O9	H12	0.980096
O13	H14	0.978669
O15	H16	0.958548
O17	H18	0.992872

Total SCF energy

	Value	Units
Total Energy	-457.68002410	Eh
Nuclear Repulsion	291.68696065	Eh
Electronic Energy	-749.36698475	Eh
One Electron Energy	-1211.92200833	Eh
Two Electron Energy	462.55502358	Eh
Potential Energy	-912.65759447	Eh
Kinetic Energy	454.97757038	Eh
Virial Ratio	2.00593975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25964	-0.01198	0.24766
y	0.29321	-0.03420	0.25902
z	-1.07135	0.06969	-1.00166
μ [Debye]			2.70405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6800241	Eh
Dispersion correction	-0.00555503	Eh
Final Single Point Energy	-457.63873515	Eh
Nuclear Repulsion	291.68696065	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF9_orca
O	-2.140558	-1.411968	0.206240
H	-1.705603	-0.711213	0.760782
H	-3.080713	-1.327164	0.371623
H	-0.355003	0.616663	-1.641053
H	3.172041	1.158574	-0.223416
H	-0.717743	-1.366953	-2.496918
O	-0.923834	0.572923	1.451180
H	-0.075622	0.259711	1.831197
O	1.571290	-0.339591	2.124821
H	1.575716	-1.297910	2.148099
H	-0.659124	1.107052	0.690979
H	2.018645	-0.096107	1.287338
O	2.555838	0.428690	-0.299698
H	1.748855	0.801445	-0.709070
O	0.157411	1.361071	-1.222713
H	0.010529	2.135248	-1.768764
O	-1.248163	-0.644960	-2.155566
H	-1.665021	-0.989926	-1.323564

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	0.993861
O1	H3	0.958350
H4	O15	0.995851
H5	O13	0.958257
H6	O17	0.958718
O7	H8	0.980805
O7	H11	0.966059
O9	H10	0.958612
O9	H12	0.980198
O13	H14	0.978649
O15	H16	0.958695
O17	H18	0.992471

Total SCF energy

	Value	Units
Total Energy	-457.68001594	Eh
Nuclear Repulsion	291.64245149	Eh
Electronic Energy	-749.32246743	Eh
One Electron Energy	-1211.83677994	Eh
Two Electron Energy	462.51431251	Eh
Potential Energy	-912.65700838	Eh
Kinetic Energy	454.97699244	Eh
Virial Ratio	2.00594101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26884	-0.01283	0.25602
y	0.29723	-0.03571	0.26152
z	-1.06650	0.06656	-0.99994
μ [Debye]			2.70652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68001594	Eh
Dispersion correction	-0.00555262	Eh
Final Single Point Energy	-457.63873917	Eh
Nuclear Repulsion	291.64245149	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF9_orca
O	-2.140558	-1.411968	0.206240
H	-1.705603	-0.711213	0.760782
H	-3.080713	-1.327164	0.371623
H	-0.355003	0.616663	-1.641053
H	3.172041	1.158574	-0.223416
H	-0.717743	-1.366953	-2.496918
O	-0.923834	0.572923	1.451180
H	-0.075622	0.259711	1.831197
O	1.571290	-0.339591	2.124821
H	1.575716	-1.297910	2.148099
H	-0.659124	1.107052	0.690979
H	2.018645	-0.096107	1.287338
O	2.555838	0.428690	-0.299698
H	1.748855	0.801445	-0.709070
O	0.157411	1.361071	-1.222713
H	0.010529	2.135248	-1.768764
O	-1.248163	-0.644960	-2.155566
H	-1.665021	-0.989926	-1.323564

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	0.993861
O1	H3	0.958350
H4	O15	0.995851
H5	O13	0.958257
H6	O17	0.958718
O7	H8	0.980805
O7	H11	0.966059
O9	H10	0.958612
O9	H12	0.980198
O13	H14	0.978649
O15	H16	0.958695
O17	H18	0.992471

Total SCF energy

	Value	Units
Total Energy	-457.68001438	Eh
Nuclear Repulsion	291.64245149	Eh
Electronic Energy	-749.32246587	Eh
One Electron Energy	-1211.83660025	Eh
Two Electron Energy	462.51413438	Eh
Potential Energy	-912.65690477	Eh
Kinetic Energy	454.97689038	Eh
Virial Ratio	2.00594123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26884	-0.01284	0.25600
y	0.29723	-0.03579	0.26144
z	-1.06650	0.06657	-0.99993
μ [Debye]			2.70645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68001438	Eh
Dispersion correction	-0.00555262	Eh
Final Single Point Energy	-457.63873761	Eh
Nuclear Repulsion	291.64245149	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License