/7H2O/7H2O-solo/gas CONF36

Title:	/7H2O/7H2O-solo/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496251
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF36_orca
O	-0.793365	2.417652	2.139590
H	-1.160226	2.234333	1.247834
H	-1.542328	2.417108	2.737122
H	2.134054	1.640158	-0.525202
O	0.791019	0.187926	1.832019
H	0.312295	0.983931	2.141685
O	1.576612	-1.035178	-2.372889
H	1.245754	-0.660187	-3.193504
H	0.083869	-0.441408	1.621005
H	1.619458	-0.285662	-1.736939
O	1.447581	0.973158	-0.588251
H	1.285658	0.652491	0.345229
O	-0.120615	-2.725426	-1.207323
H	0.501294	-2.138235	-1.704225
H	0.434939	-3.395250	-0.802245
O	-1.370014	-1.211047	0.554788
H	-2.144931	-1.680389	0.867292
H	-0.934006	-1.801786	-0.112741
O	-1.508136	1.510872	-0.339447
H	-1.623960	0.571613	-0.118694
H	-0.616837	1.547594	-0.709932

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	0.958118
O1	H2	0.981540
H4	O11	0.959223
O5	H9	0.969871
O5	H6	0.979129
O7	H10	0.983891
O7	H8	0.960986
O11	H12	1.000216
O13	H14	0.989179
O13	H15	0.959892
O16	H18	0.992306
O16	H17	0.958351
O19	H21	0.965930
O19	H20	0.971779

Total SCF energy

	Value	Units
Total Energy	-533.96671733	Eh
Nuclear Repulsion	385.85438435	Eh
Electronic Energy	-919.82110168	Eh
One Electron Energy	-1504.89657950	Eh
Two Electron Energy	585.07547783	Eh
Potential Energy	-1064.73214718	Eh
Kinetic Energy	530.76542986	Eh
Virial Ratio	2.00603145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37550	0.12621	-0.24930
y	-0.49243	-0.03982	-0.53225
z	0.01641	-0.10308	-0.08668
μ [Debye]			1.51008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96671733	Eh
Dispersion correction	-0.00720904	Eh
Final Single Point Energy	-533.91616653	Eh
Nuclear Repulsion	385.85438435	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF36_orca
O	-0.793307	2.420088	2.139219
H	-1.161432	2.233450	1.248690
H	-1.540884	2.417836	2.737994
H	2.134571	1.637008	-0.524337
O	0.790668	0.189787	1.831882
H	0.311425	0.985561	2.141290
O	1.577032	-1.035483	-2.372813
H	1.246466	-0.660616	-3.191124
H	0.084374	-0.440379	1.620847
H	1.617483	-0.287842	-1.735112
O	1.445206	0.973533	-0.589046
H	1.283088	0.649719	0.343440
O	-0.119513	-2.726393	-1.208472
H	0.499558	-2.137246	-1.705781
H	0.437570	-3.394450	-0.804940
O	-1.370094	-1.211617	0.552854
H	-2.144278	-1.681204	0.866468
H	-0.931421	-1.804940	-0.110689
O	-1.508113	1.512799	-0.341130
H	-1.624790	0.574667	-0.116310
H	-0.615488	1.547990	-0.707767

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	0.957814
O1	H2	0.981525
H4	O11	0.958963
O5	H9	0.969792
O5	H6	0.979114
O7	H10	0.983497
O7	H8	0.958870
O11	H12	1.000334
O13	H14	0.988767
O13	H15	0.958895
O16	H18	0.992348
O16	H17	0.958241
O19	H21	0.965630
O19	H20	0.971725

Total SCF energy

	Value	Units
Total Energy	-533.96671557	Eh
Nuclear Repulsion	385.85492603	Eh
Electronic Energy	-919.82164160	Eh
One Electron Energy	-1504.88409559	Eh
Two Electron Energy	585.06245398	Eh
Potential Energy	-1064.74195319	Eh
Kinetic Energy	530.77523762	Eh
Virial Ratio	2.00601286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37249	0.12717	-0.24533
y	-0.50431	-0.03603	-0.54034
z	0.03136	-0.10602	-0.07466
μ [Debye]			1.52025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96671557	Eh
Dispersion correction	-0.00721045	Eh
Final Single Point Energy	-533.91617562	Eh
Nuclear Repulsion	385.85492603	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF36_orca
O	-0.792639	2.420577	2.141035
H	-1.159733	2.239167	1.249052
H	-1.541095	2.418441	2.738376
H	2.134366	1.633826	-0.526303
O	0.790052	0.190277	1.832270
H	0.312305	0.987161	2.141214
O	1.576595	-1.036154	-2.372531
H	1.247288	-0.662286	-3.190097
H	0.083367	-0.439764	1.622914
H	1.615418	-0.289218	-1.734544
O	1.443892	0.971569	-0.588746
H	1.281249	0.651867	0.345065
O	-0.117629	-2.728267	-1.208630
H	0.499846	-2.139009	-1.707010
H	0.439954	-3.395563	-0.806207
O	-1.367853	-1.214447	0.554224
H	-2.143159	-1.684349	0.864303
H	-0.932433	-1.802441	-0.116207
O	-1.508984	1.514327	-0.338148
H	-1.625325	0.575193	-0.118233
H	-0.617352	1.551358	-0.706643

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	0.957605
O1	H2	0.981479
H4	O11	0.958769
O5	H9	0.969632
O5	H6	0.979139
O7	H10	0.983081
O7	H8	0.957410
O11	H12	1.000332
O13	H14	0.988374
O13	H15	0.958189
O16	H18	0.992374
O16	H17	0.958153
O19	H21	0.965488
O19	H20	0.971530

Total SCF energy

	Value	Units
Total Energy	-533.96667757	Eh
Nuclear Repulsion	385.84500274	Eh
Electronic Energy	-919.81168031	Eh
One Electron Energy	-1504.86364131	Eh
Two Electron Energy	585.05196099	Eh
Potential Energy	-1064.74797515	Eh
Kinetic Energy	530.78129758	Eh
Virial Ratio	2.00600130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37637	0.12623	-0.25014
y	-0.49224	-0.03686	-0.52910
z	0.01393	-0.10106	-0.08714
μ [Debye]			1.50398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96667757	Eh
Dispersion correction	-0.00720855	Eh
Final Single Point Energy	-533.91617155	Eh
Nuclear Repulsion	385.84500274	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF36_orca
O	-0.792455	2.421476	2.141161
H	-1.160265	2.239106	1.249702
H	-1.540455	2.419119	2.739231
H	2.134458	1.633152	-0.526422
O	0.789497	0.190643	1.832348
H	0.311345	0.987191	2.141546
O	1.576447	-1.035922	-2.372619
H	1.247594	-0.662213	-3.191175
H	0.083171	-0.439825	1.622908
H	1.615252	-0.288607	-1.734937
O	1.443313	0.971438	-0.588513
H	1.281051	0.651705	0.345388
O	-0.117543	-2.728524	-1.209313
H	0.501010	-2.139827	-1.707101
H	0.439304	-3.396779	-0.806765
O	-1.368228	-1.214088	0.552859
H	-2.142828	-1.684256	0.864396
H	-0.930649	-1.804709	-0.113748
O	-1.508854	1.515257	-0.338173
H	-1.625721	0.576173	-0.118463
H	-0.617316	1.551758	-0.707156

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	0.957704
O1	H2	0.981449
H4	O11	0.958855
O5	H9	0.969666
O5	H6	0.979143
O7	H10	0.983170
O7	H8	0.958038
O11	H12	1.000365
O13	H14	0.988415
O13	H15	0.958482
O16	H18	0.992307
O16	H17	0.958185
O19	H21	0.965568
O19	H20	0.971498

Total SCF energy

	Value	Units
Total Energy	-533.96668141	Eh
Nuclear Repulsion	385.82450929	Eh
Electronic Energy	-919.79119070	Eh
One Electron Energy	-1504.82609731	Eh
Two Electron Energy	585.03490661	Eh
Potential Energy	-1064.74538437	Eh
Kinetic Energy	530.77870296	Eh
Virial Ratio	2.00600623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37323	0.12576	-0.24747
y	-0.49823	-0.03517	-0.53340
z	0.01823	-0.10208	-0.08385
μ [Debye]			1.50973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96668141	Eh
Dispersion correction	-0.00720729	Eh
Final Single Point Energy	-533.91617611	Eh
Nuclear Repulsion	385.82450929	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF36_orca
O	-0.792455	2.421476	2.141161
H	-1.160265	2.239106	1.249702
H	-1.540455	2.419119	2.739231
H	2.134458	1.633152	-0.526422
O	0.789497	0.190643	1.832348
H	0.311345	0.987191	2.141546
O	1.576447	-1.035922	-2.372619
H	1.247594	-0.662213	-3.191175
H	0.083171	-0.439825	1.622908
H	1.615252	-0.288607	-1.734937
O	1.443313	0.971438	-0.588513
H	1.281051	0.651705	0.345388
O	-0.117543	-2.728524	-1.209313
H	0.501010	-2.139827	-1.707101
H	0.439304	-3.396779	-0.806765
O	-1.368228	-1.214088	0.552859
H	-2.142828	-1.684256	0.864396
H	-0.930649	-1.804709	-0.113748
O	-1.508854	1.515257	-0.338173
H	-1.625721	0.576173	-0.118463
H	-0.617316	1.551758	-0.707156

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	0.957704
O1	H2	0.981449
H4	O11	0.958855
O5	H9	0.969666
O5	H6	0.979143
O7	H10	0.983170
O7	H8	0.958038
O11	H12	1.000365
O13	H14	0.988415
O13	H15	0.958482
O16	H18	0.992307
O16	H17	0.958185
O19	H21	0.965568
O19	H20	0.971498

Total SCF energy

	Value	Units
Total Energy	-533.96669028	Eh
Nuclear Repulsion	385.82450929	Eh
Electronic Energy	-919.79119958	Eh
One Electron Energy	-1504.82664019	Eh
Two Electron Energy	585.03544061	Eh
Potential Energy	-1064.74595798	Eh
Kinetic Energy	530.77926769	Eh
Virial Ratio	2.00600518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37323	0.12576	-0.24747
y	-0.49823	-0.03516	-0.53339
z	0.01823	-0.10206	-0.08383
μ [Debye]			1.50970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96669028	Eh
Dispersion correction	-0.00720729	Eh
Final Single Point Energy	-533.91618498	Eh
Nuclear Repulsion	385.82450929	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