/5H2O/5H2O-solo/gas CONF7_orca

Title:	/5H2O/5H2O-solo/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495403
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 CONF7_orca
O	-0.280083	0.735800	2.115961
H	-0.713185	-0.073264	1.747183
H	0.236398	0.434558	2.864535
H	-1.105406	-1.535413	0.140143
O	-0.680090	-1.571372	-1.474523
H	-0.283662	-2.388181	-1.782105
O	1.098195	0.365040	-1.945617
H	1.101269	0.975611	-1.167682
H	-0.036092	-0.856041	-1.694335
H	2.008693	0.086085	-2.051992
O	-1.381935	-1.446547	1.084379
H	-2.338718	-1.391560	1.066311
O	1.142962	1.916827	0.208626
H	0.729695	2.771856	0.081569
H	0.639901	1.483834	0.941446

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	0.989019
O1	H3	0.958051
H4	O11	0.987900
O5	H9	0.987294
O5	H6	0.958613
O7	H8	0.988933
O7	H10	0.958195
O11	H12	0.958532
O13	H15	0.988726
O13	H14	0.958127

Total SCF energy

	Value	Units
Total Energy	-381.39480998	Eh
Nuclear Repulsion	207.34076381	Eh
Electronic Energy	-588.73557379	Eh
One Electron Energy	-938.67221365	Eh
Two Electron Energy	349.93663986	Eh
Potential Energy	-760.56729967	Eh
Kinetic Energy	379.17248969	Eh
Virial Ratio	2.00586097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36690	-0.06517	0.30173
y	-0.40953	0.04575	-0.36378
z	0.13936	-0.01107	0.12829
μ [Debye]			1.24479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480998	Eh
Dispersion correction	-0.00397066	Eh
Final Single Point Energy	-381.36271926	Eh
Nuclear Repulsion	207.34076381	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF7_orca
O	-0.280917	0.736105	2.114713
H	-0.715396	-0.072119	1.745426
H	0.237252	0.432426	2.861393
H	-1.103711	-1.533402	0.140741
O	-0.681543	-1.569875	-1.474356
H	-0.285504	-2.388159	-1.774935
O	1.097673	0.365158	-1.944384
H	1.103630	0.975000	-1.166094
H	-0.035212	-0.855957	-1.694412
H	2.008421	0.089544	-2.055201
O	-1.382269	-1.449662	1.085336
H	-2.338749	-1.393165	1.063826
O	1.144989	1.916686	0.209761
H	0.729374	2.770457	0.080578
H	0.639901	1.484199	0.941506

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	0.989126
O1	H3	0.958254
H4	O11	0.988366
O5	H9	0.987850
O5	H6	0.957488
O7	H8	0.988776
O7	H10	0.957969
O11	H12	0.958389
O13	H15	0.988741
O13	H14	0.958305

Total SCF energy

	Value	Units
Total Energy	-381.39482840	Eh
Nuclear Repulsion	207.34786225	Eh
Electronic Energy	-588.74269065	Eh
One Electron Energy	-938.68079875	Eh
Two Electron Energy	349.93810810	Eh
Potential Energy	-760.56870683	Eh
Kinetic Energy	379.17387843	Eh
Virial Ratio	2.00585734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36969	-0.06396	0.30572
y	-0.40619	0.04559	-0.36060
z	0.13375	-0.01114	0.12261
μ [Debye]			1.24141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948284	Eh
Dispersion correction	-0.00397196	Eh
Final Single Point Energy	-381.36273407	Eh
Nuclear Repulsion	207.34786225	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF7_orca
O	-0.281742	0.736192	2.112587
H	-0.715981	-0.073126	1.745794
H	0.237448	0.433328	2.858932
H	-1.106855	-1.534179	0.139457
O	-0.681503	-1.567824	-1.473341
H	-0.284456	-2.387544	-1.768660
O	1.097617	0.365398	-1.944302
H	1.103749	0.974096	-1.165044
H	-0.035127	-0.854010	-1.694215
H	2.008971	0.092773	-2.057714
O	-1.382994	-1.450777	1.084910
H	-2.339645	-1.395862	1.064218
O	1.147369	1.916375	0.210060
H	0.729687	2.769122	0.080239
H	0.641403	1.483273	0.940984

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	0.988987
O1	H3	0.958288
H4	O11	0.988479
O5	H9	0.987987
O5	H6	0.957497
O7	H8	0.988835
O7	H10	0.957994
O11	H12	0.958449
O13	H15	0.988852
O13	H14	0.958378

Total SCF energy

	Value	Units
Total Energy	-381.39484067	Eh
Nuclear Repulsion	207.37769882	Eh
Electronic Energy	-588.77253949	Eh
One Electron Energy	-938.74046990	Eh
Two Electron Energy	349.96793041	Eh
Potential Energy	-760.56917515	Eh
Kinetic Energy	379.17433448	Eh
Virial Ratio	2.00585616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36765	-0.06219	0.30546
y	-0.40857	0.04686	-0.36171
z	0.13664	-0.01226	0.12439
μ [Debye]			1.24422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484067	Eh
Dispersion correction	-0.00397288	Eh
Final Single Point Energy	-381.3627358	Eh
Nuclear Repulsion	207.37769882	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF7_orca
O	-0.281742	0.736192	2.112587
H	-0.715981	-0.073126	1.745794
H	0.237448	0.433328	2.858932
H	-1.106855	-1.534179	0.139457
O	-0.681503	-1.567824	-1.473341
H	-0.284456	-2.387544	-1.768660
O	1.097617	0.365398	-1.944302
H	1.103749	0.974096	-1.165044
H	-0.035127	-0.854010	-1.694215
H	2.008971	0.092773	-2.057714
O	-1.382994	-1.450777	1.084910
H	-2.339645	-1.395862	1.064218
O	1.147369	1.916375	0.210060
H	0.729687	2.769122	0.080239
H	0.641403	1.483273	0.940984

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	0.988987
O1	H3	0.958288
H4	O11	0.988479
O5	H9	0.987987
O5	H6	0.957497
O7	H8	0.988835
O7	H10	0.957994
O11	H12	0.958449
O13	H15	0.988852
O13	H14	0.958378

Total SCF energy

	Value	Units
Total Energy	-381.39483435	Eh
Nuclear Repulsion	207.37769882	Eh
Electronic Energy	-588.77253317	Eh
One Electron Energy	-938.74007770	Eh
Two Electron Energy	349.96754453	Eh
Potential Energy	-760.56877511	Eh
Kinetic Energy	379.17394075	Eh
Virial Ratio	2.00585719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36765	-0.06213	0.30552
y	-0.40857	0.04688	-0.36170
z	0.13664	-0.01225	0.12439
μ [Debye]			1.24429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483435	Eh
Dispersion correction	-0.00397288	Eh
Final Single Point Energy	-381.36272949	Eh
Nuclear Repulsion	207.37769882	Eh

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