/5H2O/5H2O-solo/gas CONF15_orca

Title:	/5H2O/5H2O-solo/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495373
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/gas CONF15_orca
O	1.775836	1.314986	0.519494
H	2.723067	1.189763	0.583237
H	1.529111	1.045237	-0.398303
H	-1.476559	-0.847269	-0.795719
O	-1.846047	-0.957345	0.833227
H	-1.096020	-0.614305	1.377233
O	1.093880	0.532748	-1.932109
H	0.262946	0.000370	-1.881689
H	-2.606664	-0.431600	1.084886
H	0.881157	1.276900	-2.497967
O	-1.198293	-0.806900	-1.743138
H	-1.161934	-1.717765	-2.038486
O	0.188987	0.026985	2.245259
H	0.785991	0.542212	1.651904
H	0.735278	-0.661969	2.627465

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	0.987922
O1	H2	0.957596
H4	O11	0.988263
O5	H6	0.988008
O5	H9	0.958268
O7	H8	0.988140
O7	H10	0.958754
O11	H12	0.958242
O13	H14	0.986885
O13	H15	0.958735

Total SCF energy

	Value	Units
Total Energy	-381.39471349	Eh
Nuclear Repulsion	207.09702903	Eh
Electronic Energy	-588.49174252	Eh
One Electron Energy	-938.17038577	Eh
Two Electron Energy	349.67864324	Eh
Potential Energy	-760.56437689	Eh
Kinetic Energy	379.16966340	Eh
Virial Ratio	2.00586822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45584	-0.07834	0.37750
y	-0.36572	0.04228	-0.32344
z	-0.11063	0.02234	-0.08828
μ [Debye]			1.28333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39471349	Eh
Dispersion correction	-0.00396679	Eh
Final Single Point Energy	-381.36272135	Eh
Nuclear Repulsion	207.09702903	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF15_orca
O	1.773854	1.312637	0.519050
H	2.720708	1.183328	0.582461
H	1.526011	1.044268	-0.398954
H	-1.475102	-0.845618	-0.794001
O	-1.842798	-0.957952	0.832593
H	-1.095553	-0.610738	1.377506
O	1.093797	0.533146	-1.932485
H	0.262327	0.001050	-1.881972
H	-2.606636	-0.436585	1.083769
H	0.880791	1.277522	-2.497367
O	-1.196252	-0.804504	-1.741278
H	-1.159945	-1.715177	-2.037255
O	0.189304	0.027683	2.243453
H	0.786126	0.541129	1.648538
H	0.734111	-0.658140	2.631229

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	0.988018
O1	H2	0.957744
H4	O11	0.988323
O5	H6	0.987858
O5	H9	0.958312
O7	H8	0.988443
O7	H10	0.958415
O11	H12	0.958251
O13	H14	0.986786
O13	H15	0.957882

Total SCF energy

	Value	Units
Total Energy	-381.39475464	Eh
Nuclear Repulsion	207.25192446	Eh
Electronic Energy	-588.64667910	Eh
One Electron Energy	-938.47959904	Eh
Two Electron Energy	349.83291994	Eh
Potential Energy	-760.56876817	Eh
Kinetic Energy	379.17401353	Eh
Virial Ratio	2.00585679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44700	-0.07658	0.37042
y	-0.36706	0.04207	-0.32499
z	-0.10714	0.02191	-0.08523
μ [Debye]			1.27114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39475464	Eh
Dispersion correction	-0.00397149	Eh
Final Single Point Energy	-381.36272613	Eh
Nuclear Repulsion	207.25192446	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF15_orca
O	1.773854	1.312637	0.519050
H	2.720708	1.183328	0.582461
H	1.526011	1.044268	-0.398954
H	-1.475102	-0.845618	-0.794001
O	-1.842798	-0.957952	0.832593
H	-1.095553	-0.610738	1.377506
O	1.093797	0.533146	-1.932485
H	0.262327	0.001050	-1.881972
H	-2.606636	-0.436585	1.083769
H	0.880791	1.277522	-2.497367
O	-1.196252	-0.804504	-1.741278
H	-1.159945	-1.715177	-2.037255
O	0.189304	0.027683	2.243453
H	0.786126	0.541129	1.648538
H	0.734111	-0.658140	2.631229

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	0.988018
O1	H2	0.957744
H4	O11	0.988323
O5	H6	0.987858
O5	H9	0.958312
O7	H8	0.988443
O7	H10	0.958415
O11	H12	0.958251
O13	H14	0.986786
O13	H15	0.957882

Total SCF energy

	Value	Units
Total Energy	-381.39475966	Eh
Nuclear Repulsion	207.25192446	Eh
Electronic Energy	-588.64668412	Eh
One Electron Energy	-938.47988656	Eh
Two Electron Energy	349.83320244	Eh
Potential Energy	-760.56909626	Eh
Kinetic Energy	379.17433660	Eh
Virial Ratio	2.00585594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44700	-0.07650	0.37051
y	-0.36706	0.04202	-0.32503
z	-0.10714	0.02187	-0.08526
μ [Debye]			1.27138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39475966	Eh
Dispersion correction	-0.00397149	Eh
Final Single Point Energy	-381.36273115	Eh
Nuclear Repulsion	207.25192446	Eh

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