/7H2O/7H2O-solo/gas CONF3

Title:	/7H2O/7H2O-solo/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496237
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF3_orca
O	-0.774072	1.057033	-1.616017
H	-0.403927	1.464986	-0.776051
H	-1.188189	1.768279	-2.108213
H	3.164281	-0.217939	0.247555
O	0.344588	-2.048248	1.058813
H	0.111296	-1.733594	1.935976
O	-2.066076	-0.967528	0.055620
H	-1.806133	-0.365734	-0.656542
H	1.067833	-1.462920	0.773794
H	-1.284207	-1.527565	0.211496
O	2.214039	-0.169540	0.133116
H	2.042599	-0.201512	-0.841687
O	1.448644	-0.242424	-2.410362
H	1.165066	-1.131404	-2.639639
H	0.618943	0.270627	-2.281913
O	-1.421389	0.464016	2.219119
H	-2.156149	0.856970	2.693090
H	-1.811267	-0.048570	1.469086
O	0.246545	1.897284	0.622839
H	1.062632	1.374931	0.636236
H	-0.326289	1.494837	1.310939

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	1.004478
O1	H3	0.958969
H4	O11	0.958331
O5	H6	0.960649
O5	H9	0.973102
O7	H10	0.974299
O7	H8	0.967937
O11	H12	0.990280
O13	H14	0.960869
O13	H15	0.983933
O16	H17	0.958610
O16	H18	0.988584
O19	H20	0.969036
O19	H21	0.981623

Total SCF energy

	Value	Units
Total Energy	-533.96950422	Eh
Nuclear Repulsion	396.41046818	Eh
Electronic Energy	-930.37997240	Eh
One Electron Energy	-1525.86755681	Eh
Two Electron Energy	595.48758442	Eh
Potential Energy	-1064.72908332	Eh
Kinetic Energy	530.75957910	Eh
Virial Ratio	2.00604779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22634	0.09070	0.31704
y	0.46629	-0.01100	0.45530
z	-0.12663	-0.11728	-0.24391
μ [Debye]			1.54047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96950422	Eh
Dispersion correction	-0.00761353	Eh
Final Single Point Energy	-533.91765611	Eh
Nuclear Repulsion	396.41046818	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF3_orca
O	-0.771288	1.059958	-1.618181
H	-0.422260	1.465201	-0.767804
H	-1.190281	1.768482	-2.110102
H	3.164312	-0.217336	0.251287
O	0.344139	-2.048573	1.057045
H	0.109075	-1.734140	1.933650
O	-2.065109	-0.966165	0.055326
H	-1.803332	-0.365125	-0.656866
H	1.067006	-1.462388	0.773999
H	-1.283118	-1.525632	0.214611
O	2.214530	-0.165125	0.132881
H	2.044434	-0.219268	-0.840979
O	1.449543	-0.241481	-2.408257
H	1.170394	-1.128463	-2.645451
H	0.618167	0.268396	-2.284906
O	-1.419955	0.464680	2.218683
H	-2.154216	0.856823	2.692907
H	-1.809807	-0.052313	1.471937
O	0.248938	1.898700	0.620273
H	1.064527	1.376001	0.639200
H	-0.326927	1.499749	1.307997

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	1.004581
O1	H3	0.958930
H4	O11	0.958557
O5	H6	0.960500
O5	H9	0.972761
O7	H10	0.974620
O7	H8	0.967984
O11	H12	0.990085
O13	H14	0.959647
O13	H15	0.983044
O16	H17	0.958021
O16	H18	0.988380
O19	H20	0.968895
O19	H21	0.981706

Total SCF energy

	Value	Units
Total Energy	-533.96947318	Eh
Nuclear Repulsion	396.42413578	Eh
Electronic Energy	-930.39360896	Eh
One Electron Energy	-1525.90127480	Eh
Two Electron Energy	595.50766585	Eh
Potential Energy	-1064.73486611	Eh
Kinetic Energy	530.76539293	Eh
Virial Ratio	2.00603672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20508	0.09828	0.30336
y	0.43782	-0.00587	0.43195
z	-0.11325	-0.12036	-0.23361
μ [Debye]			1.46717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96947318	Eh
Dispersion correction	-0.00761076	Eh
Final Single Point Energy	-533.91764357	Eh
Nuclear Repulsion	396.42413578	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF3_orca
O	-0.774263	1.059010	-1.616003
H	-0.411135	1.467571	-0.773550
H	-1.191638	1.767337	-2.109563
H	3.164400	-0.217731	0.251864
O	0.342694	-2.049525	1.056988
H	0.108443	-1.734778	1.933664
O	-2.064298	-0.966834	0.056018
H	-1.803971	-0.365930	-0.656819
H	1.065729	-1.463830	0.773727
H	-1.281689	-1.525948	0.214051
O	2.214472	-0.168184	0.133380
H	2.044435	-0.209644	-0.840809
O	1.448673	-0.243030	-2.407273
H	1.169470	-1.129130	-2.646528
H	0.617845	0.267414	-2.283519
O	-1.420242	0.463195	2.219913
H	-2.153772	0.856473	2.694063
H	-1.810557	-0.049976	1.470957
O	0.247458	1.899307	0.620653
H	1.063771	1.377639	0.637781
H	-0.327053	1.498578	1.308258

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	1.004247
O1	H3	0.958922
H4	O11	0.958570
O5	H6	0.960469
O5	H9	0.972654
O7	H10	0.974710
O7	H8	0.967984
O11	H12	0.989786
O13	H14	0.959359
O13	H15	0.982926
O16	H17	0.957889
O16	H18	0.988244
O19	H20	0.968916
O19	H21	0.981553

Total SCF energy

	Value	Units
Total Energy	-533.96950942	Eh
Nuclear Repulsion	396.42952199	Eh
Electronic Energy	-930.39903141	Eh
One Electron Energy	-1525.91281209	Eh
Two Electron Energy	595.51378069	Eh
Potential Energy	-1064.73708127	Eh
Kinetic Energy	530.76757185	Eh
Virial Ratio	2.00603265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22082	0.09564	0.31646
y	0.45794	-0.01071	0.44723
z	-0.12799	-0.11807	-0.24606
μ [Debye]			1.52657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96950942	Eh
Dispersion correction	-0.0076106	Eh
Final Single Point Energy	-533.91768354	Eh
Nuclear Repulsion	396.42952199	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF3_orca
O	-0.775770	1.059592	-1.616504
H	-0.412598	1.468468	-0.774112
H	-1.195002	1.766709	-2.110113
H	3.164352	-0.218686	0.254383
O	0.340488	-2.050824	1.056360
H	0.106885	-1.735699	1.933117
O	-2.062784	-0.967101	0.056385
H	-1.802689	-0.365039	-0.655577
H	1.063535	-1.465341	0.772803
H	-1.279485	-1.525659	0.214186
O	2.214679	-0.168604	0.134732
H	2.044453	-0.210268	-0.839442
O	1.449760	-0.243907	-2.406555
H	1.170896	-1.128774	-2.650516
H	0.619693	0.267048	-2.281976
O	-1.419482	0.463119	2.220504
H	-2.152790	0.855674	2.695581
H	-1.809820	-0.050162	1.471670
O	0.246733	1.901406	0.619598
H	1.063483	1.380437	0.634786
H	-0.325761	1.499594	1.307945

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	1.004339
O1	H3	0.958864
H4	O11	0.958490
O5	H6	0.960509
O5	H9	0.972621
O7	H10	0.974908
O7	H8	0.967997
O11	H12	0.989812
O13	H14	0.959308
O13	H15	0.982653
O16	H17	0.957882
O16	H18	0.988217
O19	H20	0.968876
O19	H21	0.981338

Total SCF energy

	Value	Units
Total Energy	-533.96950138	Eh
Nuclear Repulsion	396.37789421	Eh
Electronic Energy	-930.34739559	Eh
One Electron Energy	-1525.80827238	Eh
Two Electron Energy	595.46087679	Eh
Potential Energy	-1064.73598336	Eh
Kinetic Energy	530.76648198	Eh
Virial Ratio	2.00603471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22299	0.09752	0.32052
y	0.45858	-0.01176	0.44683
z	-0.13010	-0.11811	-0.24821
μ [Debye]			1.53351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96950138	Eh
Dispersion correction	-0.00760882	Eh
Final Single Point Energy	-533.9176887	Eh
Nuclear Repulsion	396.37789421	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF3_orca
O	-0.777595	1.060002	-1.616323
H	-0.412684	1.471051	-0.775903
H	-1.199298	1.765009	-2.110801
H	3.163133	-0.219561	0.258233
O	0.338044	-2.052164	1.054941
H	0.104175	-1.738312	1.932149
O	-2.061152	-0.966501	0.056952
H	-1.800535	-0.365351	-0.655612
H	1.061846	-1.466768	0.773345
H	-1.278138	-1.525625	0.215653
O	2.213886	-0.168730	0.135881
H	2.045334	-0.212565	-0.838358
O	1.450358	-0.243581	-2.405705
H	1.174453	-1.127876	-2.655068
H	0.619438	0.265885	-2.283218
O	-1.417399	0.462661	2.221412
H	-2.150271	0.854218	2.698009
H	-1.808209	-0.049680	1.472201
O	0.246619	1.903920	0.618122
H	1.063150	1.382746	0.634843
H	-0.326374	1.503200	1.306504

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	1.004205
O1	H3	0.958841
H4	O11	0.958449
O5	H6	0.960568
O5	H9	0.972561
O7	H10	0.975150
O7	H8	0.968013
O11	H12	0.989683
O13	H14	0.959314
O13	H15	0.982337
O16	H17	0.957895
O16	H18	0.988202
O19	H20	0.968827
O19	H21	0.981207

Total SCF energy

	Value	Units
Total Energy	-533.96950395	Eh
Nuclear Repulsion	396.35887725	Eh
Electronic Energy	-930.32838120	Eh
One Electron Energy	-1525.77806700	Eh
Two Electron Energy	595.44968580	Eh
Potential Energy	-1064.73600855	Eh
Kinetic Energy	530.76650460	Eh
Virial Ratio	2.00603467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22515	0.09998	0.32513
y	0.45377	-0.01192	0.44185
z	-0.13200	-0.11884	-0.25084
μ [Debye]			1.53323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96950395	Eh
Dispersion correction	-0.00760592	Eh
Final Single Point Energy	-533.91769106	Eh
Nuclear Repulsion	396.35887725	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF3_orca
O	-0.777595	1.060002	-1.616323
H	-0.412684	1.471051	-0.775903
H	-1.199298	1.765009	-2.110801
H	3.163133	-0.219561	0.258233
O	0.338044	-2.052164	1.054941
H	0.104175	-1.738312	1.932149
O	-2.061152	-0.966501	0.056952
H	-1.800535	-0.365351	-0.655612
H	1.061846	-1.466768	0.773345
H	-1.278138	-1.525625	0.215653
O	2.213886	-0.168730	0.135881
H	2.045334	-0.212565	-0.838358
O	1.450358	-0.243581	-2.405705
H	1.174453	-1.127876	-2.655068
H	0.619438	0.265885	-2.283218
O	-1.417399	0.462661	2.221412
H	-2.150271	0.854218	2.698009
H	-1.808209	-0.049680	1.472201
O	0.246619	1.903920	0.618122
H	1.063150	1.382746	0.634843
H	-0.326374	1.503200	1.306504

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	1.004205
O1	H3	0.958841
H4	O11	0.958449
O5	H6	0.960568
O5	H9	0.972561
O7	H10	0.975150
O7	H8	0.968013
O11	H12	0.989683
O13	H14	0.959314
O13	H15	0.982337
O16	H17	0.957895
O16	H18	0.988202
O19	H20	0.968827
O19	H21	0.981207

Total SCF energy

	Value	Units
Total Energy	-533.96950484	Eh
Nuclear Repulsion	396.35887725	Eh
Electronic Energy	-930.32838209	Eh
One Electron Energy	-1525.77792006	Eh
Two Electron Energy	595.44953796	Eh
Potential Energy	-1064.73605064	Eh
Kinetic Energy	530.76654580	Eh
Virial Ratio	2.00603459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22515	0.09997	0.32512
y	0.45377	-0.01192	0.44185
z	-0.13200	-0.11883	-0.25082
μ [Debye]			1.53321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96950484	Eh
Dispersion correction	-0.00760592	Eh
Final Single Point Energy	-533.91769195	Eh
Nuclear Repulsion	396.35887725	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results