/9H2O/9Agua-solo/gas CONF2

Title:	/9H2O/9Agua-solo/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497271
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/gas CONF2_orca
O	0.477830	-1.298111	-2.003176
H	0.197854	-0.379395	-2.162201
H	-0.168328	-1.655808	-1.369514
H	0.847150	-0.895273	2.159370
H	-0.283413	-2.041785	0.856398
H	-1.098051	1.596280	-1.669879
O	0.297218	0.920369	2.227445
H	0.494793	1.503322	2.962460
O	-2.527368	1.794550	-0.975593
H	-3.279643	1.438255	-1.450659
H	0.798342	1.274333	1.440172
H	-2.480117	1.284046	-0.120543
O	-1.070096	-2.074850	0.241608
H	-1.468769	-2.938893	0.360516
O	1.033932	-1.772262	1.781535
H	1.735349	-1.610102	1.127102
O	-0.178140	1.441005	-2.028036
H	-0.070098	2.035435	-2.772588
O	2.562389	-0.961293	-0.446479
H	1.832249	-1.144003	-1.101197
H	3.371951	-1.308519	-0.824125
O	-2.263019	0.321685	1.180034
H	-1.480119	0.631744	1.667829
H	-2.004576	-0.558194	0.857046
O	1.642800	1.662226	0.104345
H	2.174107	0.870890	-0.084015
H	1.023633	1.719792	-0.646009

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	0.973506
O1	H3	0.973137
H4	O15	0.973014
H5	O13	0.998965
H6	O17	0.999311
O7	H11	0.998105
O7	H8	0.958706
O9	H10	0.958411
O9	H12	0.996974
O13	H14	0.958984
O15	H16	0.972915
O17	H18	0.958842
O19	H20	0.997569
O19	H21	0.958422
O22	H23	0.973146
O22	H24	0.972266
O25	H26	0.971586
O25	H27	0.974532

Total SCF energy

	Value	Units
Total Energy	-686.55583216	Eh
Nuclear Repulsion	616.28018405	Eh
Electronic Energy	-1302.83601621	Eh
One Electron Energy	-2175.27966853	Eh
Two Electron Energy	872.44365232	Eh
Potential Energy	-1368.93401221	Eh
Kinetic Energy	682.37818005	Eh
Virial Ratio	2.00612219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15917	-0.04527	0.11390
y	-0.20353	0.06327	-0.14025
z	-0.77676	0.08329	-0.69348
μ [Debye]			1.82152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55583216	Eh
Dispersion correction	-0.01065167	Eh
Final Single Point Energy	-686.48346115	Eh
Nuclear Repulsion	616.28018405	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF2_orca
O	0.479020	-1.298338	-2.002100
H	0.197668	-0.380450	-2.162997
H	-0.169502	-1.656885	-1.371701
H	0.847060	-0.895837	2.159476
H	-0.294302	-2.035750	0.871200
H	-1.099036	1.594873	-1.671380
O	0.297425	0.920362	2.227416
H	0.494950	1.501511	2.963558
O	-2.527149	1.795672	-0.976233
H	-3.280581	1.440018	-1.450114
H	0.800778	1.273958	1.441209
H	-2.480078	1.285417	-0.120903
O	-1.066025	-2.077444	0.237992
H	-1.469269	-2.938679	0.360765
O	1.033219	-1.772413	1.779991
H	1.736839	-1.609985	1.128285
O	-0.178588	1.440445	-2.028866
H	-0.069929	2.033963	-2.773897
O	2.561438	-0.964707	-0.445629
H	1.835896	-1.131554	-1.109918
H	3.372853	-1.307021	-0.823416
O	-2.261231	0.321117	1.176726
H	-1.481056	0.629280	1.669579
H	-2.003305	-0.560974	0.858109
O	1.642392	1.660025	0.105272
H	2.173973	0.869149	-0.084953
H	1.024416	1.719675	-0.645701

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	0.973430
O1	H3	0.972903
H4	O15	0.973165
H5	O13	0.999123
H6	O17	0.999434
O7	H11	0.998256
O7	H8	0.958465
O9	H10	0.958495
O9	H12	0.997078
O13	H14	0.958856
O15	H16	0.972720
O17	H18	0.958719
O19	H20	0.997762
O19	H21	0.958278
O22	H23	0.972904
O22	H24	0.972691
O25	H26	0.971725
O25	H27	0.974378

Total SCF energy

	Value	Units
Total Energy	-686.55579586	Eh
Nuclear Repulsion	616.37131950	Eh
Electronic Energy	-1302.92711535	Eh
One Electron Energy	-2175.47877901	Eh
Two Electron Energy	872.55166366	Eh
Potential Energy	-1368.93559705	Eh
Kinetic Energy	682.37980119	Eh
Virial Ratio	2.00611975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14680	-0.04320	0.10361
y	-0.18206	0.05813	-0.12393
z	-0.75906	0.07925	-0.67981
μ [Debye]			1.77605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55579586	Eh
Dispersion correction	-0.01065058	Eh
Final Single Point Energy	-686.4834225	Eh
Nuclear Repulsion	616.3713195	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF2_orca
O	0.479063	-1.297881	-2.002092
H	0.197549	-0.379969	-2.162361
H	-0.168730	-1.656724	-1.371015
H	0.846736	-0.894974	2.159375
H	-0.288182	-2.039190	0.863788
H	-1.099062	1.595475	-1.671239
O	0.297488	0.920561	2.227769
H	0.495420	1.501787	2.963727
O	-2.527258	1.795828	-0.976127
H	-3.280729	1.440199	-1.449975
H	0.800024	1.274172	1.440985
H	-2.480104	1.285422	-0.120881
O	-1.067421	-2.076455	0.239970
H	-1.469140	-2.938619	0.361073
O	1.032733	-1.771872	1.780652
H	1.735868	-1.610027	1.128188
O	-0.178774	1.440678	-2.029014
H	-0.070117	2.033907	-2.774264
O	2.561735	-0.962676	-0.446465
H	1.833877	-1.138214	-1.105818
H	3.372585	-1.306652	-0.823929
O	-2.261484	0.321529	1.177205
H	-1.480750	0.629902	1.668992
H	-2.003465	-0.560099	0.857488
O	1.642172	1.660308	0.105549
H	2.173744	0.869375	-0.084433
H	1.024091	1.719641	-0.645348

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	0.973395
O1	H3	0.972966
H4	O15	0.973127
H5	O13	0.998875
H6	O17	0.999447
O7	H11	0.998305
O7	H8	0.958454
O9	H10	0.958500
O9	H12	0.997088
O13	H14	0.958838
O15	H16	0.972781
O17	H18	0.958710
O19	H20	0.997666
O19	H21	0.958267
O22	H23	0.972879
O22	H24	0.972657
O25	H26	0.971719
O25	H27	0.974367

Total SCF energy

	Value	Units
Total Energy	-686.55583845	Eh
Nuclear Repulsion	616.36916337	Eh
Electronic Energy	-1302.92500182	Eh
One Electron Energy	-2175.46971650	Eh
Two Electron Energy	872.54471468	Eh
Potential Energy	-1368.93608825	Eh
Kinetic Energy	682.38024981	Eh
Virial Ratio	2.00611915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15241	-0.04382	0.10859
y	-0.19529	0.06101	-0.13428
z	-0.76622	0.08078	-0.68544
μ [Debye]			1.79670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55583845	Eh
Dispersion correction	-0.01065159	Eh
Final Single Point Energy	-686.4834654	Eh
Nuclear Repulsion	616.36916337	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF2_orca
O	0.479436	-1.297741	-2.002216
H	0.197800	-0.379641	-2.161528
H	-0.166731	-1.656672	-1.369438
H	0.845863	-0.893896	2.159109
H	-0.283817	-2.041281	0.859198
H	-1.099356	1.597434	-1.671027
O	0.298335	0.920128	2.228902
H	0.497031	1.501734	2.964422
O	-2.527583	1.796565	-0.975714
H	-3.281393	1.441240	-1.449220
H	0.798478	1.274073	1.440499
H	-2.479459	1.285125	-0.121078
O	-1.068230	-2.076627	0.241352
H	-1.469241	-2.939123	0.362553
O	1.032044	-1.771398	1.781831
H	1.734086	-1.610318	1.127991
O	-0.179844	1.440301	-2.029795
H	-0.070462	2.032855	-2.775491
O	2.561922	-0.961725	-0.446858
H	1.832335	-1.141172	-1.103664
H	3.372735	-1.305004	-0.825119
O	-2.261522	0.321222	1.177282
H	-1.479918	0.631265	1.666709
H	-2.001701	-0.558575	0.854277
O	1.641824	1.659712	0.106292
H	2.172162	0.867827	-0.083430
H	1.023078	1.719124	-0.644043

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	0.973451
O1	H3	0.973022
H4	O15	0.973145
H5	O13	0.999143
H6	O17	0.999454
O7	H11	0.998499
O7	H8	0.958507
O9	H10	0.958485
O9	H12	0.997141
O13	H14	0.958853
O15	H16	0.972788
O17	H18	0.958722
O19	H20	0.997944
O19	H21	0.958300
O22	H23	0.972918
O22	H24	0.972565
O25	H26	0.971769
O25	H27	0.974361

Total SCF energy

	Value	Units
Total Energy	-686.55585152	Eh
Nuclear Repulsion	616.35582971	Eh
Electronic Energy	-1302.91168123	Eh
One Electron Energy	-2175.43218062	Eh
Two Electron Energy	872.52049938	Eh
Potential Energy	-1368.93494186	Eh
Kinetic Energy	682.37909034	Eh
Virial Ratio	2.00612088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15709	-0.04421	0.11288
y	-0.19634	0.06160	-0.13474
z	-0.77529	0.08282	-0.69247
μ [Debye]			1.81593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55585152	Eh
Dispersion correction	-0.01065431	Eh
Final Single Point Energy	-686.48346986	Eh
Nuclear Repulsion	616.35582971	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF2_orca
O	0.479436	-1.297741	-2.002216
H	0.197800	-0.379641	-2.161528
H	-0.166731	-1.656672	-1.369438
H	0.845863	-0.893896	2.159109
H	-0.283817	-2.041281	0.859198
H	-1.099356	1.597434	-1.671027
O	0.298335	0.920128	2.228902
H	0.497031	1.501734	2.964422
O	-2.527583	1.796565	-0.975714
H	-3.281393	1.441240	-1.449220
H	0.798478	1.274073	1.440499
H	-2.479459	1.285125	-0.121078
O	-1.068230	-2.076627	0.241352
H	-1.469241	-2.939123	0.362553
O	1.032044	-1.771398	1.781831
H	1.734086	-1.610318	1.127991
O	-0.179844	1.440301	-2.029795
H	-0.070462	2.032855	-2.775491
O	2.561922	-0.961725	-0.446858
H	1.832335	-1.141172	-1.103664
H	3.372735	-1.305004	-0.825119
O	-2.261522	0.321222	1.177282
H	-1.479918	0.631265	1.666709
H	-2.001701	-0.558575	0.854277
O	1.641824	1.659712	0.106292
H	2.172162	0.867827	-0.083430
H	1.023078	1.719124	-0.644043

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	0.973451
O1	H3	0.973022
H4	O15	0.973145
H5	O13	0.999143
H6	O17	0.999454
O7	H11	0.998499
O7	H8	0.958507
O9	H10	0.958485
O9	H12	0.997141
O13	H14	0.958853
O15	H16	0.972788
O17	H18	0.958722
O19	H20	0.997944
O19	H21	0.958300
O22	H23	0.972918
O22	H24	0.972565
O25	H26	0.971769
O25	H27	0.974361

Total SCF energy

	Value	Units
Total Energy	-686.55584724	Eh
Nuclear Repulsion	616.35582971	Eh
Electronic Energy	-1302.91167696	Eh
One Electron Energy	-2175.43230126	Eh
Two Electron Energy	872.52062430	Eh
Potential Energy	-1368.93468668	Eh
Kinetic Energy	682.37883943	Eh
Virial Ratio	2.00612124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15709	-0.04425	0.11284
y	-0.19634	0.06160	-0.13473
z	-0.77529	0.08289	-0.69239
μ [Debye]			1.81573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55584724	Eh
Dispersion correction	-0.01065431	Eh
Final Single Point Energy	-686.48346559	Eh
Nuclear Repulsion	616.35582971	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