/6H2O/6Agua-solo/gas CONF49_orca

Title:	/6H2O/6Agua-solo/gas CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499095
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 CONF49_orca
O	-0.018105	-1.905445	2.215365
H	0.377605	-2.065300	1.338976
H	-0.371752	-2.750247	2.497011
H	1.579055	0.956878	-1.161070
H	1.211222	-1.147231	-0.652319
H	-0.260039	2.184180	-0.925550
O	-1.557606	2.041610	0.110974
H	-1.671103	1.086775	0.340186
O	-1.845969	-0.570535	0.544719
H	-1.377609	-0.903188	1.332049
H	-2.395264	2.312910	-0.267026
H	-1.368225	-1.001544	-0.173895
O	0.641566	-1.938017	-0.467696
H	0.959572	-2.634388	-1.042251
O	2.139020	0.195358	-0.869342
H	2.502495	0.458762	-0.021009
O	0.544217	2.229333	-1.499198
H	0.906529	3.107318	-1.375694

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	0.974781
O1	H3	0.958165
H4	O15	0.989231
H5	O13	0.991936
H6	O17	0.988908
O7	H8	0.988499
O7	H11	0.958206
O9	H12	0.964580
O9	H10	0.974632
O13	H14	0.957170
O15	H16	0.959773
O17	H18	0.957800

Total SCF energy

	Value	Units
Total Energy	-457.67455478	Eh
Nuclear Repulsion	285.23410165	Eh
Electronic Energy	-742.90865643	Eh
One Electron Energy	-1199.11586961	Eh
Two Electron Energy	456.20721318	Eh
Potential Energy	-912.65789020	Eh
Kinetic Energy	454.98333542	Eh
Virial Ratio	2.00591498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23826	-0.05182	0.18643
y	-0.41592	0.09940	-0.31652
z	-0.15002	0.00996	-0.14006
μ [Debye]			0.99928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67455478	Eh
Dispersion correction	-0.00526976	Eh
Final Single Point Energy	-457.6345211	Eh
Nuclear Repulsion	285.23410165	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF49_orca
O	-0.020391	-1.905412	2.214934
H	0.381520	-2.063203	1.340764
H	-0.370085	-2.752461	2.494680
H	1.577560	0.956959	-1.160164
H	1.212408	-1.148556	-0.649863
H	-0.259756	2.184376	-0.924747
O	-1.558403	2.041494	0.110750
H	-1.672753	1.086800	0.340148
O	-1.845893	-0.570977	0.543421
H	-1.377403	-0.899894	1.331685
H	-2.395752	2.312669	-0.268263
H	-1.365511	-1.001414	-0.173252
O	0.639257	-1.937674	-0.468377
H	0.957665	-2.635523	-1.042054
O	2.136735	0.194783	-0.868570
H	2.504605	0.459315	-0.023352
O	0.543971	2.229345	-1.499218
H	0.907834	3.106601	-1.374290

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	0.974989
O1	H3	0.958142
H4	O15	0.989250
H5	O13	0.992042
H6	O17	0.988947
O7	H8	0.988504
O7	H11	0.958301
O9	H12	0.964190
O9	H10	0.974181
O13	H14	0.957853
O15	H16	0.959009
O17	H18	0.957905

Total SCF energy

	Value	Units
Total Energy	-457.67458055	Eh
Nuclear Repulsion	285.28156936	Eh
Electronic Energy	-742.95614991	Eh
One Electron Energy	-1199.21314931	Eh
Two Electron Energy	456.25699940	Eh
Potential Energy	-912.65872627	Eh
Kinetic Energy	454.98414572	Eh
Virial Ratio	2.00591325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25785	-0.05446	0.20339
y	-0.41406	0.09954	-0.31452
z	-0.14532	0.00909	-0.13623
μ [Debye]			1.01306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67458055	Eh
Dispersion correction	-0.00527107	Eh
Final Single Point Energy	-457.63452324	Eh
Nuclear Repulsion	285.28156936	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF49_orca
O	-0.020391	-1.905412	2.214934
H	0.381520	-2.063203	1.340764
H	-0.370085	-2.752461	2.494680
H	1.577560	0.956959	-1.160164
H	1.212408	-1.148556	-0.649863
H	-0.259756	2.184376	-0.924747
O	-1.558403	2.041494	0.110750
H	-1.672753	1.086800	0.340148
O	-1.845893	-0.570977	0.543421
H	-1.377403	-0.899894	1.331685
H	-2.395752	2.312669	-0.268263
H	-1.365511	-1.001414	-0.173252
O	0.639257	-1.937674	-0.468377
H	0.957665	-2.635523	-1.042054
O	2.136735	0.194783	-0.868570
H	2.504605	0.459315	-0.023352
O	0.543971	2.229345	-1.499218
H	0.907834	3.106601	-1.374290

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	0.974989
O1	H3	0.958142
H4	O15	0.989250
H5	O13	0.992042
H6	O17	0.988947
O7	H8	0.988504
O7	H11	0.958301
O9	H12	0.964190
O9	H10	0.974181
O13	H14	0.957853
O15	H16	0.959009
O17	H18	0.957905

Total SCF energy

	Value	Units
Total Energy	-457.67458540	Eh
Nuclear Repulsion	285.28156936	Eh
Electronic Energy	-742.95615476	Eh
One Electron Energy	-1199.21339482	Eh
Two Electron Energy	456.25724007	Eh
Potential Energy	-912.65903999	Eh
Kinetic Energy	454.98445459	Eh
Virial Ratio	2.00591258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25785	-0.05460	0.20325
y	-0.41406	0.09950	-0.31456
z	-0.14532	0.00901	-0.13631
μ [Debye]			1.01302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6745854	Eh
Dispersion correction	-0.00527107	Eh
Final Single Point Energy	-457.63452809	Eh
Nuclear Repulsion	285.28156936	Eh

Report data

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