/6H2O/6Agua-solo/gas CONF29_orca

Title:	/6H2O/6Agua-solo/gas CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499050
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 CONF29_orca
O	-1.728571	0.861147	-0.062671
H	-1.559428	0.184523	0.658813
H	-2.597479	1.228152	0.109491
H	0.606815	2.948529	-0.853838
H	1.548251	0.743106	-0.618093
H	-0.774591	-0.155945	-3.032266
O	-1.216571	-0.935590	1.739490
H	-0.231465	-1.092840	1.722599
O	1.353016	-1.380967	1.491589
H	1.925515	-0.940648	2.123173
H	-1.605720	-1.785565	1.519815
H	1.578379	-0.990251	0.605129
O	1.763419	-0.183318	-0.828684
H	1.036270	-0.468902	-1.407150
O	0.661565	2.307681	-0.145213
H	-0.232670	1.933214	-0.054078
O	-0.698912	-0.631147	-2.203469
H	-1.205559	-0.115038	-1.553013

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	0.958819
O1	H2	1.003478
H4	O15	0.956992
H5	O13	0.974119
H6	O17	0.958357
O7	H8	0.997721
O7	H11	0.960287
O9	H10	0.959445
O9	H12	0.994615
O13	H14	0.972073
O15	H16	0.973749
O17	H18	0.972704

Total SCF energy

	Value	Units
Total Energy	-457.67792136	Eh
Nuclear Repulsion	297.08103670	Eh
Electronic Energy	-754.75895806	Eh
One Electron Energy	-1222.71538541	Eh
Two Electron Energy	467.95642735	Eh
Potential Energy	-912.64663545	Eh
Kinetic Energy	454.96871409	Eh
Virial Ratio	2.00595471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48125	0.12224	-1.35901
y	1.17589	-0.17506	1.00083
z	-0.63385	0.16346	-0.47038
μ [Debye]			4.45347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67792136	Eh
Dispersion correction	-0.00578716	Eh
Final Single Point Energy	-457.63684771	Eh
Nuclear Repulsion	297.0810367	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF29_orca
O	-1.727230	0.862989	-0.061603
H	-1.566273	0.178485	0.653975
H	-2.596831	1.229996	0.106897
H	0.605960	2.947795	-0.854059
H	1.548058	0.743122	-0.618828
H	-0.773712	-0.155589	-3.030844
O	-1.215221	-0.933700	1.738688
H	-0.231108	-1.093166	1.721784
O	1.352665	-1.379842	1.491121
H	1.927820	-0.942491	2.121078
H	-1.605580	-1.783624	1.524834
H	1.578582	-0.990931	0.604144
O	1.764448	-0.183045	-0.828798
H	1.036882	-0.470766	-1.405972
O	0.660862	2.307235	-0.144187
H	-0.233684	1.933893	-0.051833
O	-0.697062	-0.629312	-2.201884
H	-1.206311	-0.114904	-1.552871

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	0.958797
O1	H2	1.003247
H4	O15	0.957731
H5	O13	0.974011
H6	O17	0.957843
O7	H8	0.997093
O7	H11	0.959419
O9	H10	0.958606
O9	H12	0.994494
O13	H14	0.972248
O15	H16	0.973718
O17	H18	0.972198

Total SCF energy

	Value	Units
Total Energy	-457.67793947	Eh
Nuclear Repulsion	297.17619371	Eh
Electronic Energy	-754.85413318	Eh
One Electron Energy	-1222.91059233	Eh
Two Electron Energy	468.05645915	Eh
Potential Energy	-912.65386034	Eh
Kinetic Energy	454.97592087	Eh
Virial Ratio	2.00593882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49253	0.12413	-1.36840
y	1.15962	-0.17291	0.98671
z	-0.63956	0.16496	-0.47460
μ [Debye]			4.45458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67793947	Eh
Dispersion correction	-0.00578807	Eh
Final Single Point Energy	-457.63685103	Eh
Nuclear Repulsion	297.17619371	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF29_orca
O	-1.729458	0.861420	-0.064008
H	-1.560867	0.185460	0.657628
H	-2.597926	1.229483	0.107747
H	0.603363	2.946324	-0.854247
H	1.547818	0.742678	-0.617909
H	-0.770969	-0.156452	-3.030514
O	-1.215541	-0.932480	1.737164
H	-0.231717	-1.091887	1.720535
O	1.351587	-1.379798	1.489938
H	1.929016	-0.946242	2.119685
H	-1.605781	-1.782629	1.526437
H	1.578443	-0.990503	0.603450
O	1.765171	-0.182904	-0.829276
H	1.037086	-0.471024	-1.405775
O	0.658722	2.306415	-0.143226
H	-0.235585	1.932221	-0.050843
O	-0.696089	-0.629689	-2.201493
H	-1.205011	-0.114247	-1.553659

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	0.958753
O1	H2	1.003047
H4	O15	0.958175
H5	O13	0.973971
H6	O17	0.957516
O7	H8	0.996793
O7	H11	0.958878
O9	H10	0.958111
O9	H12	0.994422
O13	H14	0.972354
O15	H16	0.973828
O17	H18	0.971788

Total SCF energy

	Value	Units
Total Energy	-457.67795490	Eh
Nuclear Repulsion	297.23541427	Eh
Electronic Energy	-754.91336917	Eh
One Electron Energy	-1223.02619037	Eh
Two Electron Energy	468.11282120	Eh
Potential Energy	-912.65731208	Eh
Kinetic Energy	454.97935718	Eh
Virial Ratio	2.00593125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48236	0.12086	-1.36150
y	1.16302	-0.17457	0.98844
z	-0.62898	0.16285	-0.46613
μ [Debye]			4.43760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6779549	Eh
Dispersion correction	-0.00579071	Eh
Final Single Point Energy	-457.63685651	Eh
Nuclear Repulsion	297.23541427	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF29_orca
O	-1.730189	0.862492	-0.063612
H	-1.564178	0.183294	0.655798
H	-2.598945	1.230429	0.106951
H	0.602582	2.945437	-0.853903
H	1.548216	0.742637	-0.617019
H	-0.769275	-0.156492	-3.030255
O	-1.215382	-0.930806	1.738185
H	-0.231066	-1.088286	1.720129
O	1.351479	-1.381185	1.488551
H	1.930025	-0.949734	2.119303
H	-1.605020	-1.782085	1.529124
H	1.578605	-0.990289	0.602791
O	1.765405	-0.182734	-0.829669
H	1.037379	-0.469560	-1.406804
O	0.658030	2.306468	-0.142522
H	-0.235983	1.931175	-0.051240
O	-0.695606	-0.630352	-2.201207
H	-1.203816	-0.114259	-1.552960

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	0.958753
O1	H2	1.003205
H4	O15	0.957820
H5	O13	0.974014
H6	O17	0.957753
O7	H8	0.996997
O7	H11	0.959271
O9	H10	0.958495
O9	H12	0.994463
O13	H14	0.972304
O15	H16	0.973877
O17	H18	0.972036

Total SCF energy

	Value	Units
Total Energy	-457.67795937	Eh
Nuclear Repulsion	297.21684612	Eh
Electronic Energy	-754.89480549	Eh
One Electron Energy	-1222.98698471	Eh
Two Electron Energy	468.09217922	Eh
Potential Energy	-912.65362724	Eh
Kinetic Energy	454.97566787	Eh
Virial Ratio	2.00593942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48073	0.12034	-1.36039
y	1.16073	-0.17500	0.98573
z	-0.63054	0.16308	-0.46746
μ [Debye]			4.43239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67795937	Eh
Dispersion correction	-0.00579066	Eh
Final Single Point Energy	-457.63685937	Eh
Nuclear Repulsion	297.21684612	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF29_orca
O	-1.730189	0.862492	-0.063612
H	-1.564178	0.183294	0.655798
H	-2.598945	1.230429	0.106951
H	0.602582	2.945437	-0.853903
H	1.548216	0.742637	-0.617019
H	-0.769275	-0.156492	-3.030255
O	-1.215382	-0.930806	1.738185
H	-0.231066	-1.088286	1.720129
O	1.351479	-1.381185	1.488551
H	1.930025	-0.949734	2.119303
H	-1.605020	-1.782085	1.529124
H	1.578605	-0.990289	0.602791
O	1.765405	-0.182734	-0.829669
H	1.037379	-0.469560	-1.406804
O	0.658030	2.306468	-0.142522
H	-0.235983	1.931175	-0.051240
O	-0.695606	-0.630352	-2.201207
H	-1.203816	-0.114259	-1.552960

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	0.958753
O1	H2	1.003205
H4	O15	0.957820
H5	O13	0.974014
H6	O17	0.957753
O7	H8	0.996997
O7	H11	0.959271
O9	H10	0.958495
O9	H12	0.994463
O13	H14	0.972304
O15	H16	0.973877
O17	H18	0.972036

Total SCF energy

	Value	Units
Total Energy	-457.67797089	Eh
Nuclear Repulsion	297.21684612	Eh
Electronic Energy	-754.89481701	Eh
One Electron Energy	-1222.98767029	Eh
Two Electron Energy	468.09285328	Eh
Potential Energy	-912.65437222	Eh
Kinetic Energy	454.97640133	Eh
Virial Ratio	2.00593782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48073	0.12036	-1.36037
y	1.16073	-0.17496	0.98577
z	-0.63054	0.16306	-0.46749
μ [Debye]			4.43242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67797089	Eh
Dispersion correction	-0.00579066	Eh
Final Single Point Energy	-457.63687088	Eh
Nuclear Repulsion	297.21684612	Eh

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