/6H2O/6Agua-solo/gas CONF36_orca

Title:	/6H2O/6Agua-solo/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499085
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF36_orca
O	-1.386502	-0.839467	-1.094891
H	-2.184075	-1.244071	-1.438227
H	-0.991614	-1.472603	-0.440392
H	1.226168	1.290078	-0.815928
H	0.280933	-1.619622	1.232333
H	1.411084	-0.377082	-2.547286
O	-1.567140	1.488906	0.632677
H	-1.653886	0.752865	0.007561
O	1.012574	-0.269167	1.836144
H	1.191723	0.451222	1.169839
H	-1.393903	1.065886	1.477905
H	1.714311	-0.238701	2.487199
O	-0.208765	-2.319422	0.731956
H	0.456038	-2.939100	0.427504
O	1.215808	1.662569	0.085619
H	0.290714	1.935774	0.213072
O	0.805855	0.338647	-2.351554
H	-0.022100	-0.085921	-2.066473

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	0.992556
O1	H2	0.957970
H4	O15	0.975522
H5	O13	0.989900
H6	O17	0.957539
O7	H11	0.960920
O7	H8	0.969562
O9	H12	0.957724
O9	H10	0.997505
O13	H14	0.958465
O15	H16	0.972977
O17	H18	0.973159

Total SCF energy

	Value	Units
Total Energy	-457.67689937	Eh
Nuclear Repulsion	299.15973577	Eh
Electronic Energy	-756.83663514	Eh
One Electron Energy	-1226.71531924	Eh
Two Electron Energy	469.87868410	Eh
Potential Energy	-912.64462977	Eh
Kinetic Energy	454.96773040	Eh
Virial Ratio	2.00595464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48421	-0.10076	0.38345
y	-2.16864	0.21950	-1.94913
z	0.02264	-0.05927	-0.03663
μ [Debye]			5.05012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67689937	Eh
Dispersion correction	-0.00593148	Eh
Final Single Point Energy	-457.63590441	Eh
Nuclear Repulsion	299.15973577	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF36_orca
O	-1.387046	-0.838331	-1.093963
H	-2.182960	-1.245763	-1.439376
H	-0.989225	-1.472109	-0.441814
H	1.223569	1.289053	-0.818423
H	0.280984	-1.621298	1.232552
H	1.409187	-0.377420	-2.550635
O	-1.564506	1.489558	0.633211
H	-1.661194	0.755862	0.007029
O	1.017097	-0.272869	1.834847
H	1.192356	0.457823	1.178050
H	-1.391153	1.063094	1.475647
H	1.710042	-0.236701	2.493868
O	-0.208536	-2.320188	0.730547
H	0.455931	-2.939464	0.425660
O	1.217324	1.660722	0.083316
H	0.294088	1.938095	0.213434
O	0.804624	0.337969	-2.350589
H	-0.023360	-0.087243	-2.066301

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	0.992590
O1	H2	0.958535
H4	O15	0.975351
H5	O13	0.989993
H6	O17	0.957756
O7	H11	0.960011
O7	H8	0.969413
O9	H12	0.956969
O9	H10	0.998002
O13	H14	0.958110
O15	H16	0.972744
O17	H18	0.973233

Total SCF energy

	Value	Units
Total Energy	-457.67689364	Eh
Nuclear Repulsion	299.16657857	Eh
Electronic Energy	-756.84347221	Eh
One Electron Energy	-1226.73974582	Eh
Two Electron Energy	469.89627362	Eh
Potential Energy	-912.64706357	Eh
Kinetic Energy	454.97016993	Eh
Virial Ratio	2.00594923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46641	-0.09725	0.36917
y	-2.15564	0.21580	-1.93984
z	0.02909	-0.06100	-0.03191
μ [Debye]			5.01984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67689364	Eh
Dispersion correction	-0.00592836	Eh
Final Single Point Energy	-457.63590751	Eh
Nuclear Repulsion	299.16657857	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF36_orca
O	-1.387451	-0.838647	-1.094201
H	-2.181943	-1.248133	-1.440785
H	-0.990273	-1.470578	-0.439780
H	1.225542	1.287081	-0.816889
H	0.282264	-1.621849	1.232867
H	1.407811	-0.376203	-2.552078
O	-1.566092	1.490033	0.634859
H	-1.661129	0.758921	0.005577
O	1.015692	-0.271830	1.836729
H	1.194289	0.451719	1.173033
H	-1.389398	1.060300	1.474707
H	1.707710	-0.232179	2.496276
O	-0.208029	-2.320040	0.730690
H	0.455929	-2.938997	0.424260
O	1.218130	1.660969	0.084064
H	0.294736	1.938269	0.212156
O	0.803506	0.338828	-2.349696
H	-0.024071	-0.086875	-2.064722

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	0.992650
O1	H2	0.958654
H4	O15	0.975481
H5	O13	0.989970
H6	O17	0.957816
O7	H11	0.959810
O7	H8	0.969305
O9	H12	0.956798
O9	H10	0.997954
O13	H14	0.958043
O15	H16	0.972604
O17	H18	0.973302

Total SCF energy

	Value	Units
Total Energy	-457.67688318	Eh
Nuclear Repulsion	299.13563590	Eh
Electronic Energy	-756.81251908	Eh
One Electron Energy	-1226.67117897	Eh
Two Electron Energy	469.85865989	Eh
Potential Energy	-912.64649517	Eh
Kinetic Energy	454.96961199	Eh
Virial Ratio	2.00595044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47441	-0.09768	0.37673
y	-2.16177	0.21652	-1.94525
z	0.01642	-0.05766	-0.04124
μ [Debye]			5.03739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67688318	Eh
Dispersion correction	-0.00592926	Eh
Final Single Point Energy	-457.63591831	Eh
Nuclear Repulsion	299.1356359	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF36_orca
O	-1.387787	-0.839716	-1.095664
H	-2.181270	-1.250308	-1.442318
H	-0.991102	-1.470418	-0.439773
H	1.226163	1.285667	-0.817113
H	0.282334	-1.622234	1.233214
H	1.405885	-0.375467	-2.553613
O	-1.567242	1.490315	0.635736
H	-1.660841	0.759874	0.005688
O	1.015574	-0.271550	1.836346
H	1.194700	0.451547	1.172754
H	-1.386516	1.059499	1.474789
H	1.704143	-0.228486	2.500008
O	-0.207670	-2.319640	0.730068
H	0.456579	-2.938265	0.422959
O	1.220437	1.660272	0.083710
H	0.297198	1.937199	0.213467
O	0.801958	0.339193	-2.349487
H	-0.025322	-0.086692	-2.063698

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	0.992641
O1	H2	0.958316
H4	O15	0.975625
H5	O13	0.989765
H6	O17	0.957671
O7	H11	0.960351
O7	H8	0.969157
O9	H12	0.957303
O9	H10	0.997652
O13	H14	0.958248
O15	H16	0.972572
O17	H18	0.973368

Total SCF energy

	Value	Units
Total Energy	-457.67686698	Eh
Nuclear Repulsion	299.11025957	Eh
Electronic Energy	-756.78712655	Eh
One Electron Energy	-1226.61707324	Eh
Two Electron Energy	469.82994669	Eh
Potential Energy	-912.64572008	Eh
Kinetic Energy	454.96885310	Eh
Virial Ratio	2.00595209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47562	-0.09771	0.37791
y	-2.16067	0.21581	-1.94486
z	0.02076	-0.05847	-0.03770
μ [Debye]			5.03681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67686698	Eh
Dispersion correction	-0.00592922	Eh
Final Single Point Energy	-457.63592054	Eh
Nuclear Repulsion	299.11025957	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF36_orca
O	-1.387787	-0.839716	-1.095664
H	-2.181270	-1.250308	-1.442318
H	-0.991102	-1.470418	-0.439773
H	1.226163	1.285667	-0.817113
H	0.282334	-1.622234	1.233214
H	1.405885	-0.375467	-2.553613
O	-1.567242	1.490315	0.635736
H	-1.660841	0.759874	0.005688
O	1.015574	-0.271550	1.836346
H	1.194700	0.451547	1.172754
H	-1.386516	1.059499	1.474789
H	1.704143	-0.228486	2.500008
O	-0.207670	-2.319640	0.730068
H	0.456579	-2.938265	0.422959
O	1.220437	1.660272	0.083710
H	0.297198	1.937199	0.213467
O	0.801958	0.339193	-2.349487
H	-0.025322	-0.086692	-2.063698

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	0.992641
O1	H2	0.958316
H4	O15	0.975625
H5	O13	0.989765
H6	O17	0.957671
O7	H11	0.960351
O7	H8	0.969157
O9	H12	0.957303
O9	H10	0.997652
O13	H14	0.958248
O15	H16	0.972572
O17	H18	0.973368

Total SCF energy

	Value	Units
Total Energy	-457.67686171	Eh
Nuclear Repulsion	299.11025957	Eh
Electronic Energy	-756.78712128	Eh
One Electron Energy	-1226.61688211	Eh
Two Electron Energy	469.82976083	Eh
Potential Energy	-912.64538409	Eh
Kinetic Energy	454.96852238	Eh
Virial Ratio	2.00595281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47562	-0.09769	0.37793
y	-2.16067	0.21583	-1.94484
z	0.02076	-0.05848	-0.03772
μ [Debye]			5.03678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67686171	Eh
Dispersion correction	-0.00592922	Eh
Final Single Point Energy	-457.63591527	Eh
Nuclear Repulsion	299.11025957	Eh

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