/7H2O/7H2O-solo/gas CONF18

Title:	/7H2O/7H2O-solo/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496213
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.377737	1.062315	-1.820646
H	0.536021	0.785634	-1.659077
H	-0.908957	0.283226	-1.554453
H	2.970559	0.079724	-0.916366
O	-1.633075	-1.095676	-0.625823
H	-1.696177	-0.711201	0.256883
O	-1.154031	0.611650	1.798810
H	-1.576274	0.833034	2.630059
H	-0.901602	-1.732817	-0.572801
H	-1.157487	1.439620	1.243000
O	2.048345	-0.157157	-0.793929
H	1.865638	-0.096604	0.179247
O	1.374833	-0.356921	1.753451
H	0.480222	0.034778	1.858758
H	1.237614	-1.306989	1.786843
O	0.774294	-2.605420	-0.546180
H	1.338474	-1.860608	-0.820158
H	0.850967	-3.266893	-1.234861
O	-1.058048	2.648979	0.162589
H	-0.761972	2.149111	-0.646808
H	-1.888715	3.061222	-0.079380

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	0.968303
O1	H3	0.979813
H4	O11	0.959991
O5	H9	0.971500
O5	H6	0.964869
O7	H8	0.958267
O7	H10	0.997232
O11	H12	0.992028
O13	H15	0.960507
O13	H14	0.982266
O16	H17	0.973708
O16	H18	0.957970
O19	H20	0.996319
O19	H21	0.958385

Total SCF energy

	Value	Units
Total Energy	-533.96720813	Eh
Nuclear Repulsion	394.47706830	Eh
Electronic Energy	-928.44427643	Eh
One Electron Energy	-1522.17613506	Eh
Two Electron Energy	593.73185864	Eh
Potential Energy	-1064.74008198	Eh
Kinetic Energy	530.77287385	Eh
Virial Ratio	2.00601827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36553	0.06335	0.42888
y	-0.43641	0.07832	-0.35809
z	0.51135	0.02468	0.53603
μ [Debye]			1.96804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96720813	Eh
Dispersion correction	-0.00751916	Eh
Final Single Point Energy	-533.91621815	Eh
Nuclear Repulsion	394.4770683	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.378483	1.062690	-1.819938
H	0.535578	0.786462	-1.659472
H	-0.908731	0.282009	-1.555212
H	2.973118	0.074731	-0.917613
O	-1.633110	-1.093982	-0.624653
H	-1.697458	-0.711794	0.258909
O	-1.156126	0.610250	1.798338
H	-1.575988	0.832144	2.630852
H	-0.900754	-1.730531	-0.572740
H	-1.160463	1.438047	1.241813
O	2.050516	-0.154914	-0.794785
H	1.869477	-0.098351	0.179135
O	1.373960	-0.355511	1.751778
H	0.478507	0.033500	1.858836
H	1.239255	-1.306227	1.788610
O	0.773712	-2.602231	-0.546212
H	1.339007	-1.858803	-0.821793
H	0.848827	-3.266122	-1.232938
O	-1.058556	2.648042	0.163405
H	-0.760492	2.149359	-0.646439
H	-1.888912	3.060228	-0.080731

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	0.968276
O1	H3	0.980156
H4	O11	0.958654
O5	H9	0.971717
O5	H6	0.964826
O7	H8	0.958437
O7	H10	0.997490
O11	H12	0.992217
O13	H15	0.960918
O13	H14	0.982154
O16	H17	0.973750
O16	H18	0.958116
O19	H20	0.996682
O19	H21	0.958640

Total SCF energy

	Value	Units
Total Energy	-533.96723873	Eh
Nuclear Repulsion	394.53851718	Eh
Electronic Energy	-928.50575592	Eh
One Electron Energy	-1522.30803807	Eh
Two Electron Energy	593.80228216	Eh
Potential Energy	-1064.73936524	Eh
Kinetic Energy	530.77212651	Eh
Virial Ratio	2.00601974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37219	0.06285	0.43503
y	-0.45283	0.08093	-0.37190
z	0.51219	0.02441	0.53660
μ [Debye]			1.99415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96723873	Eh
Dispersion correction	-0.00751975	Eh
Final Single Point Energy	-533.91622518	Eh
Nuclear Repulsion	394.53851718	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.378354	1.063109	-1.819828
H	0.535656	0.787361	-1.658607
H	-0.908930	0.283171	-1.551666
H	2.980194	0.066894	-0.915509
O	-1.632713	-1.092773	-0.624027
H	-1.700279	-0.710171	0.259152
O	-1.159586	0.607079	1.797790
H	-1.575778	0.830172	2.632015
H	-0.898073	-1.726892	-0.570203
H	-1.162393	1.435275	1.240936
O	2.056885	-0.155963	-0.795953
H	1.869389	-0.094604	0.176759
O	1.374396	-0.353714	1.748778
H	0.478502	0.034720	1.854655
H	1.239820	-1.304676	1.789417
O	0.772475	-2.598452	-0.545906
H	1.337686	-1.856114	-0.824642
H	0.844261	-3.265234	-1.230309
O	-1.059595	2.645325	0.164386
H	-0.760863	2.147258	-0.646306
H	-1.889830	3.057205	-0.081802

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	0.968217
O1	H3	0.980676
H4	O11	0.957318
O5	H9	0.971957
O5	H6	0.964860
O7	H8	0.958602
O7	H10	0.997999
O11	H12	0.992516
O13	H15	0.961296
O13	H14	0.982200
O16	H17	0.973767
O16	H18	0.958206
O19	H20	0.997263
O19	H21	0.958928

Total SCF energy

	Value	Units
Total Energy	-533.96727320	Eh
Nuclear Repulsion	394.60293432	Eh
Electronic Energy	-928.57020753	Eh
One Electron Energy	-1522.43296958	Eh
Two Electron Energy	593.86276206	Eh
Potential Energy	-1064.73727087	Eh
Kinetic Energy	530.76999767	Eh
Virial Ratio	2.00602384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36819	0.06526	0.43345
y	-0.45352	0.07981	-0.37371
z	0.51890	0.02301	0.54191
μ [Debye]			2.00336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9672732	Eh
Dispersion correction	-0.00752441	Eh
Final Single Point Energy	-533.91622507	Eh
Nuclear Repulsion	394.60293432	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.378184	1.063326	-1.819212
H	0.536329	0.787991	-1.660302
H	-0.907968	0.282912	-1.550912
H	2.981324	0.065093	-0.917203
O	-1.632265	-1.091819	-0.624196
H	-1.700887	-0.709760	0.259180
O	-1.160321	0.606696	1.797733
H	-1.576288	0.829336	2.632100
H	-0.898128	-1.726462	-0.569703
H	-1.163539	1.435115	1.241240
O	2.057276	-0.155989	-0.795761
H	1.872316	-0.096162	0.177395
O	1.374381	-0.352765	1.748660
H	0.478277	0.035467	1.853345
H	1.239808	-1.303598	1.788243
O	0.771137	-2.597412	-0.545828
H	1.338373	-1.855961	-0.822879
H	0.843034	-3.264009	-1.230259
O	-1.060169	2.644615	0.164849
H	-0.761159	2.146403	-0.645659
H	-1.890484	3.055949	-0.081711

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	0.968192
O1	H3	0.980664
H4	O11	0.957857
O5	H9	0.971956
O5	H6	0.964900
O7	H8	0.958523
O7	H10	0.997984
O11	H12	0.992382
O13	H15	0.961124
O13	H14	0.982184
O16	H17	0.973788
O16	H18	0.958106
O19	H20	0.997269
O19	H21	0.958859

Total SCF energy

	Value	Units
Total Energy	-533.96728838	Eh
Nuclear Repulsion	394.65139628	Eh
Electronic Energy	-928.61868467	Eh
One Electron Energy	-1522.53156234	Eh
Two Electron Energy	593.91287767	Eh
Potential Energy	-1064.73757783	Eh
Kinetic Energy	530.77028944	Eh
Virial Ratio	2.00602332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37232	0.06457	0.43688
y	-0.45862	0.08034	-0.37829
z	0.51638	0.02275	0.53913
μ [Debye]			2.00887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96728838	Eh
Dispersion correction	-0.00752535	Eh
Final Single Point Energy	-533.91621805	Eh
Nuclear Repulsion	394.65139628	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.377571	1.063376	-1.817757
H	0.537808	0.789513	-1.661898
H	-0.905678	0.281322	-1.551256
H	2.984840	0.062359	-0.917857
O	-1.631585	-1.089761	-0.624496
H	-1.700494	-0.709205	0.259543
O	-1.161141	0.606262	1.797910
H	-1.576934	0.827774	2.632464
H	-0.897828	-1.724947	-0.570749
H	-1.166371	1.434870	1.241990
O	2.059560	-0.158686	-0.796588
H	1.874312	-0.096978	0.176158
O	1.373958	-0.350453	1.746791
H	0.477177	0.035515	1.853415
H	1.241695	-1.301264	1.786677
O	0.770484	-2.596193	-0.543511
H	1.335664	-1.854139	-0.823286
H	0.839572	-3.262274	-1.228529
O	-1.061790	2.643098	0.165847
H	-0.760664	2.145440	-0.644133
H	-1.892154	3.053331	-0.081620

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	0.968097
O1	H3	0.980575
H4	O11	0.959015
O5	H9	0.971982
O5	H6	0.964933
O7	H8	0.958348
O7	H10	0.997830
O11	H12	0.992149
O13	H15	0.960794
O13	H14	0.982118
O16	H17	0.973831
O16	H18	0.957960
O19	H20	0.997200
O19	H21	0.958663

Total SCF energy

	Value	Units
Total Energy	-533.96733474	Eh
Nuclear Repulsion	394.74342347	Eh
Electronic Energy	-928.71075822	Eh
One Electron Energy	-1522.71809183	Eh
Two Electron Energy	594.00733362	Eh
Potential Energy	-1064.73932381	Eh
Kinetic Energy	530.77198906	Eh
Virial Ratio	2.00602019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37216	0.06340	0.43556
y	-0.46110	0.08141	-0.37969
z	0.51151	0.02326	0.53476
μ [Debye]			2.00117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96733474	Eh
Dispersion correction	-0.00752778	Eh
Final Single Point Energy	-533.91622815	Eh
Nuclear Repulsion	394.74342347	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.377018	1.063854	-1.817660
H	0.538365	0.790144	-1.662160
H	-0.905363	0.282299	-1.549727
H	2.986715	0.058908	-0.918318
O	-1.631288	-1.088853	-0.625149
H	-1.701575	-0.707919	0.258643
O	-1.162235	0.605145	1.797925
H	-1.577026	0.826726	2.633021
H	-0.897666	-1.724086	-0.569802
H	-1.166441	1.434221	1.242475
O	2.061054	-0.159641	-0.797515
H	1.875420	-0.096796	0.175170
O	1.374062	-0.349323	1.745849
H	0.477197	0.036671	1.851862
H	1.241886	-1.300204	1.786391
O	0.768589	-2.594722	-0.543693
H	1.337795	-1.854790	-0.821238
H	0.838342	-3.261482	-1.228025
O	-1.063196	2.642237	0.166317
H	-0.760920	2.144919	-0.643541
H	-1.893841	3.051650	-0.081713

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	0.968000
O1	H3	0.980696
H4	O11	0.958752
O5	H9	0.972001
O5	H6	0.964956
O7	H8	0.958402
O7	H10	0.997953
O11	H12	0.992233
O13	H15	0.960879
O13	H14	0.982139
O16	H17	0.973923
O16	H18	0.957990
O19	H20	0.997279
O19	H21	0.958702

Total SCF energy

	Value	Units
Total Energy	-533.96735726	Eh
Nuclear Repulsion	394.77172606	Eh
Electronic Energy	-928.73908332	Eh
One Electron Energy	-1522.77501979	Eh
Two Electron Energy	594.03593647	Eh
Potential Energy	-1064.73909935	Eh
Kinetic Energy	530.77174209	Eh
Virial Ratio	2.00602070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37702	0.06286	0.43988
y	-0.46373	0.08131	-0.38242
z	0.51681	0.02213	0.53894
μ [Debye]			2.01781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96735726	Eh
Dispersion correction	-0.00752891	Eh
Final Single Point Energy	-533.91622986	Eh
Nuclear Repulsion	394.77172606	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF18_orca
O	-0.377018	1.063854	-1.817660
H	0.538365	0.790144	-1.662160
H	-0.905363	0.282299	-1.549727
H	2.986715	0.058908	-0.918318
O	-1.631288	-1.088853	-0.625149
H	-1.701575	-0.707919	0.258643
O	-1.162235	0.605145	1.797925
H	-1.577026	0.826726	2.633021
H	-0.897666	-1.724086	-0.569802
H	-1.166441	1.434221	1.242475
O	2.061054	-0.159641	-0.797515
H	1.875420	-0.096796	0.175170
O	1.374062	-0.349323	1.745849
H	0.477197	0.036671	1.851862
H	1.241886	-1.300204	1.786391
O	0.768589	-2.594722	-0.543693
H	1.337795	-1.854790	-0.821238
H	0.838342	-3.261482	-1.228025
O	-1.063196	2.642237	0.166317
H	-0.760920	2.144919	-0.643541
H	-1.893841	3.051650	-0.081713

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	0.968000
O1	H3	0.980696
H4	O11	0.958752
O5	H9	0.972001
O5	H6	0.964956
O7	H8	0.958402
O7	H10	0.997953
O11	H12	0.992233
O13	H15	0.960879
O13	H14	0.982139
O16	H17	0.973923
O16	H18	0.957990
O19	H20	0.997279
O19	H21	0.958702

Total SCF energy

	Value	Units
Total Energy	-533.96735741	Eh
Nuclear Repulsion	394.77172606	Eh
Electronic Energy	-928.73908347	Eh
One Electron Energy	-1522.77502873	Eh
Two Electron Energy	594.03594526	Eh
Potential Energy	-1064.73911458	Eh
Kinetic Energy	530.77175717	Eh
Virial Ratio	2.00602067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37702	0.06282	0.43984
y	-0.46373	0.08131	-0.38242
z	0.51681	0.02208	0.53888
μ [Debye]			2.01765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96735741	Eh
Dispersion correction	-0.00752891	Eh
Final Single Point Energy	-533.91623001	Eh
Nuclear Repulsion	394.77172606	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges