/5H2O/5H2O-solo/gas CONF19_orca

Title:	/5H2O/5H2O-solo/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495375
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 CONF19_orca
O	-0.411486	0.839964	2.058736
H	-0.052606	0.478386	2.870350
H	-0.888400	0.090419	1.624126
H	-1.154293	-1.383596	-0.001714
O	-0.413284	-1.583268	-1.486168
H	0.167425	-2.345058	-1.497537
O	1.161845	0.525658	-1.927459
H	2.057093	0.356380	-2.223090
H	0.155661	-0.806058	-1.704309
H	1.250518	1.027058	-1.080006
O	-1.593592	-1.217553	0.868168
H	-2.519192	-1.076637	0.663834
O	1.402380	1.817434	0.382917
H	0.757677	1.445839	1.034635
H	1.169307	2.743479	0.299823

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	0.958254
O1	H3	0.989015
H4	O11	0.988559
O5	H9	0.987593
O5	H6	0.957954
O7	H10	0.988656
O7	H8	0.957874
O11	H12	0.958303
O13	H14	0.989172
O13	H15	0.958534

Total SCF energy

	Value	Units
Total Energy	-381.39482278	Eh
Nuclear Repulsion	207.39439280	Eh
Electronic Energy	-588.78921559	Eh
One Electron Energy	-938.76650589	Eh
Two Electron Energy	349.97729030	Eh
Potential Energy	-760.56743305	Eh
Kinetic Energy	379.17261027	Eh
Virial Ratio	2.00586069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54225	-0.08900	0.45325
y	-0.19499	0.01648	-0.17851
z	0.16125	-0.01521	0.14604
μ [Debye]			1.29265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482278	Eh
Dispersion correction	-0.00397761	Eh
Final Single Point Energy	-381.36272261	Eh
Nuclear Repulsion	207.3943928	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF19_orca
O	-0.412094	0.840572	2.059350
H	-0.050931	0.478401	2.869681
H	-0.887993	0.090640	1.624166
H	-1.154721	-1.382634	-0.002083
O	-0.413631	-1.582455	-1.486428
H	0.165308	-2.345708	-1.498612
O	1.163062	0.525624	-1.927332
H	2.058805	0.355361	-2.220619
H	0.156898	-0.806442	-1.704943
H	1.250084	1.028549	-1.080538
O	-1.593253	-1.217918	0.868506
H	-2.519090	-1.076950	0.665298
O	1.402588	1.818145	0.383236
H	0.757286	1.443815	1.032843
H	1.166735	2.743451	0.299777

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	0.958250
O1	H3	0.989072
H4	O11	0.988619
O5	H9	0.987648
O5	H6	0.958057
O7	H10	0.988720
O7	H8	0.957790
O11	H12	0.958300
O13	H14	0.989205
O13	H15	0.958532

Total SCF energy

	Value	Units
Total Energy	-381.39482915	Eh
Nuclear Repulsion	207.37537458	Eh
Electronic Energy	-588.77020373	Eh
One Electron Energy	-938.72662175	Eh
Two Electron Energy	349.95641802	Eh
Potential Energy	-760.56685378	Eh
Kinetic Energy	379.17202462	Eh
Virial Ratio	2.00586226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54023	-0.08862	0.45162
y	-0.19931	0.01712	-0.18219
z	0.15840	-0.01481	0.14359
μ [Debye]			1.29050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482915	Eh
Dispersion correction	-0.00397762	Eh
Final Single Point Energy	-381.36273127	Eh
Nuclear Repulsion	207.37537458	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF19_orca
O	-0.412232	0.840135	2.059510
H	-0.049512	0.478282	2.869308
H	-0.888116	0.089812	1.625099
H	-1.155010	-1.382467	-0.002412
O	-0.414260	-1.581774	-1.487011
H	0.163858	-2.345626	-1.499710
O	1.164366	0.525009	-1.927292
H	2.060452	0.354112	-2.219211
H	0.156857	-0.806055	-1.705084
H	1.250709	1.028522	-1.080821
O	-1.593013	-1.218397	0.868559
H	-2.519038	-1.077428	0.666187
O	1.401361	1.818651	0.382804
H	0.756461	1.445585	1.033428
H	1.166169	2.744091	0.298947

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	0.958267
O1	H3	0.989021
H4	O11	0.988613
O5	H9	0.987659
O5	H6	0.958046
O7	H10	0.988683
O7	H8	0.957806
O11	H12	0.958305
O13	H14	0.989134
O13	H15	0.958533

Total SCF energy

	Value	Units
Total Energy	-381.39483010	Eh
Nuclear Repulsion	207.37152131	Eh
Electronic Energy	-588.76635142	Eh
One Electron Energy	-938.71995823	Eh
Two Electron Energy	349.95360682	Eh
Potential Energy	-760.56700513	Eh
Kinetic Energy	379.17217503	Eh
Virial Ratio	2.00586186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54135	-0.08863	0.45272
y	-0.19845	0.01710	-0.18135
z	0.16031	-0.01512	0.14518
μ [Debye]			1.29338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948301	Eh
Dispersion correction	-0.00397706	Eh
Final Single Point Energy	-381.36273385	Eh
Nuclear Repulsion	207.37152131	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF19_orca
O	-0.412232	0.840135	2.059510
H	-0.049512	0.478282	2.869308
H	-0.888116	0.089812	1.625099
H	-1.155010	-1.382467	-0.002412
O	-0.414260	-1.581774	-1.487011
H	0.163858	-2.345626	-1.499710
O	1.164366	0.525009	-1.927292
H	2.060452	0.354112	-2.219211
H	0.156857	-0.806055	-1.705084
H	1.250709	1.028522	-1.080821
O	-1.593013	-1.218397	0.868559
H	-2.519038	-1.077428	0.666187
O	1.401361	1.818651	0.382804
H	0.756461	1.445585	1.033428
H	1.166169	2.744091	0.298947

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	0.958267
O1	H3	0.989021
H4	O11	0.988613
O5	H9	0.987659
O5	H6	0.958046
O7	H10	0.988683
O7	H8	0.957806
O11	H12	0.958305
O13	H14	0.989134
O13	H15	0.958533

Total SCF energy

	Value	Units
Total Energy	-381.39482848	Eh
Nuclear Repulsion	207.37152131	Eh
Electronic Energy	-588.76634979	Eh
One Electron Energy	-938.71989931	Eh
Two Electron Energy	349.95354952	Eh
Potential Energy	-760.56699348	Eh
Kinetic Energy	379.17216500	Eh
Virial Ratio	2.00586188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54135	-0.08867	0.45268
y	-0.19845	0.01701	-0.18143
z	0.16031	-0.01527	0.14504
μ [Debye]			1.29326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482848	Eh
Dispersion correction	-0.00397706	Eh
Final Single Point Energy	-381.36273222	Eh
Nuclear Repulsion	207.37152131	Eh

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