/6H2O/6Agua-solo/gas CONF19_orca

Title:	/6H2O/6Agua-solo/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499028
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 CONF19_orca
O	-1.387262	-0.102975	1.755711
H	-1.306764	-0.815649	1.086810
H	-2.025443	-0.398386	2.405317
H	1.681998	-0.455109	0.456683
H	-1.554002	-0.009639	-1.232867
H	1.353495	2.149410	-1.485143
O	-0.853501	-1.658694	-0.364843
H	-0.962064	-2.576954	-0.615413
O	1.321121	0.421055	2.044234
H	0.351913	0.326468	2.077784
H	0.130903	-1.440614	-0.428854
H	1.656764	-0.021702	2.824009
O	-1.614151	0.956531	-1.267617
H	-1.743336	1.199259	-0.346330
O	1.594049	-0.872465	-0.420991
H	1.558852	-0.116810	-1.044737
O	1.049197	1.357951	-1.930952
H	0.083150	1.331476	-1.786303

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	0.980721
O1	H3	0.957356
H4	O15	0.975824
H5	O13	0.968664
H6	O17	0.957993
O7	H11	1.010301
O7	H8	0.958005
O9	H10	0.974390
O9	H12	0.957465
O13	H14	0.961444
O15	H16	0.980465
O17	H18	0.977175

Total SCF energy

	Value	Units
Total Energy	-457.67826053	Eh
Nuclear Repulsion	299.45116601	Eh
Electronic Energy	-757.12942654	Eh
One Electron Energy	-1227.35976097	Eh
Two Electron Energy	470.23033443	Eh
Potential Energy	-912.64277827	Eh
Kinetic Energy	454.96451774	Eh
Virial Ratio	2.00596474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82690	0.05138	-0.77552
y	-0.85821	0.13251	-0.72570
z	1.89767	-0.25901	1.63866
μ [Debye]			4.96354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67826053	Eh
Dispersion correction	-0.00595977	Eh
Final Single Point Energy	-457.63605475	Eh
Nuclear Repulsion	299.45116601	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF19_orca
O	-1.387856	-0.101931	1.755201
H	-1.296448	-0.819262	1.092021
H	-2.027700	-0.397799	2.403569
H	1.678179	-0.452787	0.456132
H	-1.551692	-0.007990	-1.236118
H	1.353310	2.152028	-1.484614
O	-0.854898	-1.659953	-0.366618
H	-0.961718	-2.580488	-0.609966
O	1.321485	0.422889	2.045521
H	0.351671	0.328796	2.077248
H	0.129351	-1.440822	-0.429662
H	1.654269	-0.027010	2.822897
O	-1.615389	0.958282	-1.268456
H	-1.740835	1.199318	-0.345839
O	1.593199	-0.872598	-0.420503
H	1.556426	-0.118823	-1.046363
O	1.050119	1.360428	-1.931922
H	0.083447	1.330879	-1.786029

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	0.981186
O1	H3	0.957768
H4	O15	0.975680
H5	O13	0.968909
H6	O17	0.958457
O7	H11	1.010316
O7	H8	0.958130
O9	H10	0.974884
O9	H12	0.957845
O13	H14	0.961799
O15	H16	0.980423
O17	H18	0.978066

Total SCF energy

	Value	Units
Total Energy	-457.67823338	Eh
Nuclear Repulsion	299.32925570	Eh
Electronic Energy	-757.00748908	Eh
One Electron Energy	-1227.10701026	Eh
Two Electron Energy	470.09952118	Eh
Potential Energy	-912.63521049	Eh
Kinetic Energy	454.95697711	Eh
Virial Ratio	2.00598135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81992	0.04912	-0.77081
y	-0.87248	0.13462	-0.73786
z	1.90346	-0.25909	1.64437
μ [Debye]			4.98253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67823338	Eh
Dispersion correction	-0.00595958	Eh
Final Single Point Energy	-457.63605973	Eh
Nuclear Repulsion	299.3292557	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF19_orca
O	-1.384024	-0.104385	1.757766
H	-1.301266	-0.817173	1.088652
H	-2.029185	-0.396696	2.402704
H	1.677642	-0.451764	0.456137
H	-1.554483	-0.008145	-1.237770
H	1.353886	2.153411	-1.485136
O	-0.854630	-1.661704	-0.366763
H	-0.960400	-2.583865	-0.604669
O	1.322529	0.423130	2.046016
H	0.352302	0.332250	2.078531
H	0.129171	-1.441696	-0.430983
H	1.653373	-0.031676	2.821600
O	-1.613566	0.958501	-1.268301
H	-1.740226	1.198499	-0.345457
O	1.592712	-0.871831	-0.420311
H	1.557630	-0.118347	-1.046451
O	1.050218	1.361783	-1.932419
H	0.083237	1.332866	-1.786650

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	0.981137
O1	H3	0.957927
H4	O15	0.975618
H5	O13	0.968931
H6	O17	0.958619
O7	H11	1.010145
O7	H8	0.958211
O9	H10	0.975016
O9	H12	0.958038
O13	H14	0.961916
O15	H16	0.980316
O17	H18	0.978334

Total SCF energy

	Value	Units
Total Energy	-457.67821511	Eh
Nuclear Repulsion	299.29475204	Eh
Electronic Energy	-756.97296715	Eh
One Electron Energy	-1227.04394776	Eh
Two Electron Energy	470.07098060	Eh
Potential Energy	-912.63324440	Eh
Kinetic Energy	454.95502928	Eh
Virial Ratio	2.00598562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83636	0.05061	-0.78574
y	-0.86842	0.13447	-0.73395
z	1.89656	-0.25875	1.63781
μ [Debye]			4.97991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67821511	Eh
Dispersion correction	-0.00595714	Eh
Final Single Point Energy	-457.63606662	Eh
Nuclear Repulsion	299.29475204	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF19_orca
O	-1.385153	-0.103312	1.755527
H	-1.300992	-0.817940	1.088837
H	-2.029216	-0.395072	2.401300
H	1.678517	-0.451872	0.456577
H	-1.556486	-0.008120	-1.238977
H	1.354411	2.153497	-1.486282
O	-0.854880	-1.662331	-0.365970
H	-0.960403	-2.584909	-0.601865
O	1.321467	0.423332	2.045841
H	0.351856	0.329234	2.079693
H	0.129025	-1.443120	-0.428879
H	1.654365	-0.033390	2.819175
O	-1.612344	0.958495	-1.267925
H	-1.738583	1.197222	-0.344940
O	1.591886	-0.870503	-0.420538
H	1.559187	-0.116022	-1.045374
O	1.049338	1.362458	-1.932987
H	0.082927	1.335514	-1.786720

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	0.980944
O1	H3	0.957582
H4	O15	0.975750
H5	O13	0.968660
H6	O17	0.958310
O7	H11	1.009990
O7	H8	0.958088
O9	H10	0.974754
O9	H12	0.957842
O13	H14	0.961680
O15	H16	0.980169
O17	H18	0.977788

Total SCF energy

	Value	Units
Total Energy	-457.67822076	Eh
Nuclear Repulsion	299.34553161	Eh
Electronic Energy	-757.02375238	Eh
One Electron Energy	-1227.14692874	Eh
Two Electron Energy	470.12317636	Eh
Potential Energy	-912.63770415	Eh
Kinetic Energy	454.95948339	Eh
Virial Ratio	2.00597578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82905	0.04864	-0.78041
y	-0.87502	0.13580	-0.73922
z	1.90165	-0.25997	1.64168
μ [Debye]			4.98775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67822076	Eh
Dispersion correction	-0.00595749	Eh
Final Single Point Energy	-457.63606831	Eh
Nuclear Repulsion	299.34553161	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF19_orca
O	-1.385153	-0.103312	1.755527
H	-1.300992	-0.817940	1.088837
H	-2.029216	-0.395072	2.401300
H	1.678517	-0.451872	0.456577
H	-1.556486	-0.008120	-1.238977
H	1.354411	2.153497	-1.486282
O	-0.854880	-1.662331	-0.365970
H	-0.960403	-2.584909	-0.601865
O	1.321467	0.423332	2.045841
H	0.351856	0.329234	2.079693
H	0.129025	-1.443120	-0.428879
H	1.654365	-0.033390	2.819175
O	-1.612344	0.958495	-1.267925
H	-1.738583	1.197222	-0.344940
O	1.591886	-0.870503	-0.420538
H	1.559187	-0.116022	-1.045374
O	1.049338	1.362458	-1.932987
H	0.082927	1.335514	-1.786720

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	0.980944
O1	H3	0.957582
H4	O15	0.975750
H5	O13	0.968660
H6	O17	0.958310
O7	H11	1.009990
O7	H8	0.958088
O9	H10	0.974754
O9	H12	0.957842
O13	H14	0.961680
O15	H16	0.980169
O17	H18	0.977788

Total SCF energy

	Value	Units
Total Energy	-457.67823303	Eh
Nuclear Repulsion	299.34553161	Eh
Electronic Energy	-757.02376464	Eh
One Electron Energy	-1227.14749910	Eh
Two Electron Energy	470.12373446	Eh
Potential Energy	-912.63848268	Eh
Kinetic Energy	454.96024965	Eh
Virial Ratio	2.00597411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82905	0.04858	-0.78046
y	-0.87502	0.13584	-0.73918
z	1.90165	-0.26000	1.64165
μ [Debye]			4.98771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67823303	Eh
Dispersion correction	-0.00595749	Eh
Final Single Point Energy	-457.63608057	Eh
Nuclear Repulsion	299.34553161	Eh

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