/9H2O/9Agua-solo/basicity/gas CONF59

Title:	/9H2O/9Agua-solo/basicity/gas CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497610
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/gas CONF59_orca
O	-1.424105	-2.331161	-0.481682
H	-1.449833	-2.062878	0.457053
H	-2.319682	-2.280439	-0.822667
H	0.910222	0.492844	1.006726
H	0.434180	-0.014792	-2.478752
H	1.703717	-2.580468	3.287540
O	-0.810497	4.597376	-0.725911
H	-1.631670	5.095822	-0.719726
O	0.066338	0.935950	1.236049
H	-0.499461	1.542867	0.159130
H	-0.177090	5.102642	-0.210332
H	-0.489413	0.231965	1.634938
O	0.247997	0.928056	-2.683170
H	-0.129906	0.969393	-3.564617
O	2.136803	-0.690472	0.429090
H	1.749436	-1.057402	-0.394566
O	1.222136	-2.486328	2.463309
H	1.785255	-1.980697	1.857886
O	-0.925355	1.997465	-0.720657
H	-0.483665	1.614644	-1.561263
H	-0.862196	2.994758	-0.700861
O	0.703597	-1.557736	-1.735039
H	-0.139890	-1.879165	-1.302168
H	1.039643	-2.289451	-2.260272
O	-1.126774	-1.378958	2.090291
H	-1.768101	-1.487230	2.797101
H	-0.299870	-1.856347	2.363730
H	3.025457	-0.393948	0.217623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.976658
O1	H3	0.959636
H4	O9	0.980343
H5	O13	0.982554
H6	O17	0.959239
O7	H8	0.960631
O7	H11	0.960375
O9	H12	0.981614
H10	O19	1.077994
O13	H14	0.959931
O15	H28	0.960391
O15	H16	0.981377
O17	H18	0.969176
O19	H20	1.023846
O19	H21	0.999487
O22	H23	1.001082
O22	H24	0.961355
O25	H27	0.993197
O25	H26	0.960523

Total SCF energy

	Value	Units
Total Energy	-686.93286087	Eh
Nuclear Repulsion	599.48732379	Eh
Electronic Energy	-1286.42018466	Eh
One Electron Energy	-2128.96938437	Eh
Two Electron Energy	842.54919971	Eh
Potential Energy	-1369.66122234	Eh
Kinetic Energy	682.72836147	Eh
Virial Ratio	2.00615838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17110	-0.29870	-0.12760
y	0.10932	1.00593	1.11526
z	0.02989	-0.23746	-0.20757
μ [Debye]			2.90162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93286087	Eh
Dispersion correction	-0.00991344	Eh
Final Single Point Energy	-686.86716307	Eh
Nuclear Repulsion	599.48732379	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF59_orca
O	-1.423060	-2.329471	-0.481316
H	-1.450087	-2.056678	0.456331
H	-2.317469	-2.283292	-0.821893
H	0.909028	0.494202	1.005412
H	0.432063	-0.015535	-2.479026
H	1.704276	-2.575865	3.285992
O	-0.808957	4.595964	-0.725142
H	-1.629469	5.095238	-0.721051
O	0.065412	0.936868	1.235891
H	-0.505317	1.538794	0.159582
H	-0.175684	5.100998	-0.209485
H	-0.488920	0.233603	1.637984
O	0.247261	0.927533	-2.683317
H	-0.131442	0.969062	-3.564246
O	2.136717	-0.689889	0.428526
H	1.748299	-1.059172	-0.393920
O	1.221583	-2.484612	2.462249
H	1.783339	-1.980411	1.854109
O	-0.925868	1.997145	-0.721255
H	-0.480305	1.616748	-1.560871
H	-0.862981	2.994595	-0.698448
O	0.705125	-1.556860	-1.734395
H	-0.137539	-1.880092	-1.300736
H	1.042952	-2.288325	-2.258907
O	-1.127368	-1.377257	2.092017
H	-1.768484	-1.489527	2.798449
H	-0.302038	-1.860454	2.360454
H	3.026204	-0.396997	0.215784

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.976897
O1	H3	0.958172
H4	O9	0.980185
H5	O13	0.982478
H6	O17	0.959100
O7	H8	0.960485
O7	H11	0.960206
O9	H12	0.981603
H10	O19	1.078343
O13	H14	0.959779
O15	H28	0.960329
O15	H16	0.981660
O17	H18	0.969341
O19	H20	1.023808
O19	H21	0.999691
O22	H23	1.001310
O22	H24	0.961395
O25	H27	0.993331
O25	H26	0.960563

Total SCF energy

	Value	Units
Total Energy	-686.93287767	Eh
Nuclear Repulsion	599.59445857	Eh
Electronic Energy	-1286.52733624	Eh
One Electron Energy	-2129.18028468	Eh
Two Electron Energy	842.65294844	Eh
Potential Energy	-1369.66497564	Eh
Kinetic Energy	682.73209797	Eh
Virial Ratio	2.00615290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.16928	-0.29884	-0.12956
y	0.09587	1.00891	1.10478
z	0.02736	-0.23723	-0.20987
μ [Debye]			2.87726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93287767	Eh
Dispersion correction	-0.0099174	Eh
Final Single Point Energy	-686.86716889	Eh
Nuclear Repulsion	599.59445857	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF59_orca
O	-1.421760	-2.327849	-0.481144
H	-1.449905	-2.054314	0.456316
H	-2.316070	-2.286534	-0.821234
H	0.907956	0.493078	1.006857
H	0.433670	-0.014749	-2.478693
H	1.703987	-2.573169	3.283584
O	-0.807771	4.594875	-0.725062
H	-1.627794	5.094832	-0.722265
O	0.064356	0.935889	1.236691
H	-0.502072	1.541014	0.160670
H	-0.174621	5.099150	-0.208613
H	-0.491188	0.233178	1.638020
O	0.246335	0.927913	-2.682520
H	-0.132390	0.968701	-3.563426
O	2.136455	-0.691074	0.427786
H	1.747576	-1.057266	-0.396014
O	1.220947	-2.484277	2.459838
H	1.781272	-1.979130	1.851013
O	-0.926380	1.996938	-0.719843
H	-0.484577	1.613905	-1.560273
H	-0.862341	2.994494	-0.699905
O	0.706613	-1.556521	-1.733930
H	-0.136868	-1.878979	-1.301091
H	1.044755	-2.288245	-2.257912
O	-1.128839	-1.378096	2.092533
H	-1.769428	-1.491834	2.799230
H	-0.301088	-1.856425	2.362375
H	3.026442	-0.399193	0.215789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.976957
O1	H3	0.957684
H4	O9	0.980085
H5	O13	0.982472
H6	O17	0.959055
O7	H8	0.960418
O7	H11	0.960152
O9	H12	0.981579
H10	O19	1.078521
O13	H14	0.959735
O15	H28	0.960320
O15	H16	0.981820
O17	H18	0.969436
O19	H21	0.999808
O19	H20	1.023829
O22	H23	1.001394
O22	H24	0.961414
O25	H27	0.993371
O25	H26	0.960579

Total SCF energy

	Value	Units
Total Energy	-686.93291089	Eh
Nuclear Repulsion	599.70734150	Eh
Electronic Energy	-1286.64025239	Eh
One Electron Energy	-2129.40226386	Eh
Two Electron Energy	842.76201147	Eh
Potential Energy	-1369.66593912	Eh
Kinetic Energy	682.73302824	Eh
Virial Ratio	2.00615157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17157	-0.30001	-0.12844
y	0.10004	1.00876	1.10880
z	0.02456	-0.23823	-0.21366
μ [Debye]			2.88871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93291089	Eh
Dispersion correction	-0.00992149	Eh
Final Single Point Energy	-686.86717479	Eh
Nuclear Repulsion	599.7073415	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF59_orca
O	-1.419944	-2.325063	-0.480678
H	-1.448431	-2.056953	0.458232
H	-2.315794	-2.288632	-0.820061
H	0.907608	0.493416	1.008190
H	0.434446	-0.014331	-2.478815
H	1.703721	-2.569805	3.281398
O	-0.806231	4.593928	-0.725226
H	-1.625824	5.094756	-0.723362
O	0.063633	0.935822	1.237385
H	-0.502139	1.540861	0.161317
H	-0.173155	5.097261	-0.207586
H	-0.491898	0.233443	1.639278
O	0.245570	0.927978	-2.682750
H	-0.134345	0.968021	-3.563288
O	2.135330	-0.691760	0.427339
H	1.747222	-1.057206	-0.397287
O	1.220391	-2.482814	2.457518
H	1.779959	-1.977475	1.848071
O	-0.926910	1.996431	-0.719331
H	-0.484575	1.613961	-1.559684
H	-0.863113	2.994056	-0.699244
O	0.708219	-1.556403	-1.733830
H	-0.136255	-1.877381	-1.301961
H	1.046159	-2.288615	-2.257221
O	-1.129673	-1.377586	2.092741
H	-1.770556	-1.492693	2.798947
H	-0.301994	-1.856535	2.362025
H	3.025855	-0.400370	0.216662

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.976855
O1	H3	0.958674
H4	O9	0.980075
H5	O13	0.982451
H6	O17	0.959142
O7	H8	0.960502
O7	H11	0.960250
O9	H12	0.981565
H10	O19	1.078664
O13	H14	0.959836
O15	H28	0.960379
O15	H16	0.981930
O17	H18	0.969489
O19	H21	0.999865
O19	H20	1.023785
O22	H23	1.001336
O22	H24	0.961393
O25	H27	0.993458
O25	H26	0.960577

Total SCF energy

	Value	Units
Total Energy	-686.93295550	Eh
Nuclear Repulsion	599.83173695	Eh
Electronic Energy	-1286.76469244	Eh
One Electron Energy	-2129.65641699	Eh
Two Electron Energy	842.89172455	Eh
Potential Energy	-1369.66451307	Eh
Kinetic Energy	682.73155757	Eh
Virial Ratio	2.00615381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17047	-0.30064	-0.13016
y	0.09300	1.01006	1.10306
z	0.02760	-0.23930	-0.21170
μ [Debye]			2.87404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9329555	Eh
Dispersion correction	-0.00992505	Eh
Final Single Point Energy	-686.86717703	Eh
Nuclear Repulsion	599.83173695	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF59_orca
O	-1.419944	-2.325063	-0.480678
H	-1.448431	-2.056953	0.458232
H	-2.315794	-2.288632	-0.820061
H	0.907608	0.493416	1.008190
H	0.434446	-0.014331	-2.478815
H	1.703721	-2.569805	3.281398
O	-0.806231	4.593928	-0.725226
H	-1.625824	5.094756	-0.723362
O	0.063633	0.935822	1.237385
H	-0.502139	1.540861	0.161317
H	-0.173155	5.097261	-0.207586
H	-0.491898	0.233443	1.639278
O	0.245570	0.927978	-2.682750
H	-0.134345	0.968021	-3.563288
O	2.135330	-0.691760	0.427339
H	1.747222	-1.057206	-0.397287
O	1.220391	-2.482814	2.457518
H	1.779959	-1.977475	1.848071
O	-0.926910	1.996431	-0.719331
H	-0.484575	1.613961	-1.559684
H	-0.863113	2.994056	-0.699244
O	0.708219	-1.556403	-1.733830
H	-0.136255	-1.877381	-1.301961
H	1.046159	-2.288615	-2.257221
O	-1.129673	-1.377586	2.092741
H	-1.770556	-1.492693	2.798947
H	-0.301994	-1.856535	2.362025
H	3.025855	-0.400370	0.216662

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.976855
O1	H3	0.958674
H4	O9	0.980075
H5	O13	0.982451
H6	O17	0.959142
O7	H8	0.960502
O7	H11	0.960250
O9	H12	0.981565
H10	O19	1.078664
O13	H14	0.959836
O15	H28	0.960379
O15	H16	0.981930
O17	H18	0.969489
O19	H21	0.999865
O19	H20	1.023785
O22	H23	1.001336
O22	H24	0.961393
O25	H27	0.993458
O25	H26	0.960577

Total SCF energy

	Value	Units
Total Energy	-686.93294729	Eh
Nuclear Repulsion	599.83173695	Eh
Electronic Energy	-1286.76468424	Eh
One Electron Energy	-2129.65583456	Eh
Two Electron Energy	842.89115032	Eh
Potential Energy	-1369.66398380	Eh
Kinetic Energy	682.73103651	Eh
Virial Ratio	2.00615456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17047	-0.30067	-0.13020
y	0.09300	1.01009	1.10310
z	0.02760	-0.23935	-0.21175
μ [Debye]			2.87415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93294729	Eh
Dispersion correction	-0.00992505	Eh
Final Single Point Energy	-686.86716883	Eh
Nuclear Repulsion	599.83173695	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