/5H2O/5H2O-solo/gas CONF3_orca

Title:	/5H2O/5H2O-solo/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495395
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF3_orca
O	-0.334018	0.783191	2.103482
H	-0.715522	-0.057178	1.750620
H	0.168708	0.530082	2.879538
H	-1.034705	-1.583260	0.167034
O	-0.678499	-1.561491	-1.477469
H	-1.406144	-1.339677	-2.060236
O	1.098348	0.362888	-1.922987
H	1.139045	0.960488	-1.136835
H	0.013357	-0.878424	-1.655988
H	1.993185	0.047928	-2.055100
O	-1.239380	-1.517299	1.130897
H	-2.175212	-1.703118	1.214963
O	1.204186	1.893524	0.245796
H	0.857692	2.777764	0.118943
H	0.648948	1.486935	0.956470

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	0.988067
O1	H3	0.958676
H4	O11	0.987560
O5	H9	0.988491
O5	H6	0.958272
O7	H8	0.988341
O7	H10	0.957803
O11	H12	0.957798
O13	H15	0.989273
O13	H14	0.958139

Total SCF energy

	Value	Units
Total Energy	-381.39479528	Eh
Nuclear Repulsion	207.42566459	Eh
Electronic Energy	-588.82045986	Eh
One Electron Energy	-938.83940242	Eh
Two Electron Energy	350.01894256	Eh
Potential Energy	-760.56966681	Eh
Kinetic Energy	379.17487153	Eh
Virial Ratio	2.00585462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50934	0.07040	-0.43894
y	0.26629	-0.03362	0.23267
z	0.01662	0.01499	0.03161
μ [Debye]			1.26530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39479528	Eh
Dispersion correction	-0.00397509	Eh
Final Single Point Energy	-381.36270374	Eh
Nuclear Repulsion	207.42566459	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF3_orca
O	-0.336141	0.781697	2.105032
H	-0.714994	-0.060689	1.754050
H	0.169386	0.528730	2.878889
H	-1.033276	-1.583031	0.167974
O	-0.677987	-1.559523	-1.476237
H	-1.403030	-1.343141	-2.063943
O	1.098281	0.364677	-1.924941
H	1.139201	0.961210	-1.137652
H	0.013059	-0.875383	-1.655496
H	1.993521	0.048553	-2.055524
O	-1.239156	-1.517841	1.132103
H	-2.176720	-1.694565	1.216378
O	1.204000	1.891216	0.245294
H	0.854896	2.774206	0.116483
H	0.648956	1.486237	0.956733

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	0.988095
O1	H3	0.958334
H4	O11	0.988019
O5	H9	0.988800
O5	H6	0.958075
O7	H8	0.988610
O7	H10	0.958353
O11	H12	0.957789
O13	H15	0.989054
O13	H14	0.958195

Total SCF energy

	Value	Units
Total Energy	-381.39480199	Eh
Nuclear Repulsion	207.43431062	Eh
Electronic Energy	-588.82911261	Eh
One Electron Energy	-938.85445646	Eh
Two Electron Energy	350.02534385	Eh
Potential Energy	-760.56814563	Eh
Kinetic Energy	379.17334364	Eh
Virial Ratio	2.00585869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50524	0.06955	-0.43568
y	0.26775	-0.03340	0.23435
z	0.01281	0.01341	0.02621
μ [Debye]			1.25922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480199	Eh
Dispersion correction	-0.00397567	Eh
Final Single Point Energy	-381.36270371	Eh
Nuclear Repulsion	207.43431062	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF3_orca
O	-0.337446	0.780013	2.108031
H	-0.713402	-0.062386	1.752614
H	0.170450	0.522837	2.879094
H	-1.036725	-1.581211	0.168933
O	-0.674887	-1.556281	-1.473018
H	-1.397074	-1.350270	-2.068113
O	1.098510	0.367962	-1.928101
H	1.139657	0.961758	-1.138374
H	0.014133	-0.870685	-1.655429
H	1.993497	0.049856	-2.056625
O	-1.238987	-1.518489	1.134130
H	-2.178854	-1.681496	1.221272
O	1.203413	1.888848	0.244713
H	0.848549	2.769455	0.114415
H	0.649168	1.482437	0.955621

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	0.988585
O1	H3	0.958455
H4	O11	0.988154
O5	H9	0.988971
O5	H6	0.958192
O7	H8	0.988916
O7	H10	0.958494
O11	H12	0.957870
O13	H15	0.988811
O13	H14	0.958319

Total SCF energy

	Value	Units
Total Energy	-381.39481943	Eh
Nuclear Repulsion	207.45536758	Eh
Electronic Energy	-588.85018701	Eh
One Electron Energy	-938.89310558	Eh
Two Electron Energy	350.04291858	Eh
Potential Energy	-760.56804672	Eh
Kinetic Energy	379.17322730	Eh
Virial Ratio	2.00585904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50924	0.07059	-0.43865
y	0.26318	-0.03250	0.23069
z	0.00158	0.01319	0.01477
μ [Debye]			1.26031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481943	Eh
Dispersion correction	-0.00397769	Eh
Final Single Point Energy	-381.36270767	Eh
Nuclear Repulsion	207.45536758	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF3_orca
O	-0.337446	0.780013	2.108031
H	-0.713402	-0.062386	1.752614
H	0.170450	0.522837	2.879094
H	-1.036725	-1.581211	0.168933
O	-0.674887	-1.556281	-1.473018
H	-1.397074	-1.350270	-2.068113
O	1.098510	0.367962	-1.928101
H	1.139657	0.961758	-1.138374
H	0.014133	-0.870685	-1.655429
H	1.993497	0.049856	-2.056625
O	-1.238987	-1.518489	1.134130
H	-2.178854	-1.681496	1.221272
O	1.203413	1.888848	0.244713
H	0.848549	2.769455	0.114415
H	0.649168	1.482437	0.955621

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	0.988585
O1	H3	0.958455
H4	O11	0.988154
O5	H9	0.988971
O5	H6	0.958192
O7	H8	0.988916
O7	H10	0.958494
O11	H12	0.957870
O13	H15	0.988811
O13	H14	0.958319

Total SCF energy

	Value	Units
Total Energy	-381.39481256	Eh
Nuclear Repulsion	207.45536758	Eh
Electronic Energy	-588.85018015	Eh
One Electron Energy	-938.89268679	Eh
Two Electron Energy	350.04250665	Eh
Potential Energy	-760.56760300	Eh
Kinetic Energy	379.17279044	Eh
Virial Ratio	2.00586018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50924	0.07056	-0.43869
y	0.26318	-0.03248	0.23070
z	0.00158	0.01319	0.01477
μ [Debye]			1.26040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481256	Eh
Dispersion correction	-0.00397769	Eh
Final Single Point Energy	-381.36270081	Eh
Nuclear Repulsion	207.45536758	Eh

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