/9H2O/9Agua-solo/basicity/gas CONF143

Title:	/9H2O/9Agua-solo/basicity/gas CONF143_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497524
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 )
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 CONF143_orca
O	0.017791	-4.039000	-0.591208
H	-0.348979	-4.513908	-1.340392
H	-0.106044	-4.607869	0.172057
H	2.772428	-0.275866	-0.234380
H	-0.937642	3.311029	2.227961
H	-2.430883	-0.068795	1.266469
O	-2.936696	1.469524	0.195768
H	-3.830972	1.734109	-0.031563
O	1.948539	-0.077503	0.295268
H	1.181491	-0.720543	0.073414
H	-2.460532	1.280446	-0.635427
H	1.570059	0.917520	0.112649
O	-0.872518	2.491807	1.732166
H	-1.724352	2.358120	1.280251
O	4.095440	-0.592561	-1.100011
H	4.734238	-1.210220	-0.731629
O	-1.803318	-0.692931	1.664915
H	-1.388623	-0.203297	2.380975
O	-0.147760	-1.372085	-0.253684
H	-0.120101	-2.343031	-0.412486
H	-0.764116	-1.207167	0.512861
O	-1.121646	0.742238	-1.754079
H	-0.815579	-0.122908	-1.415919
H	-1.254035	0.647433	-2.700040
O	0.941247	2.096412	-0.159005
H	0.343216	2.345867	0.593605
H	0.349427	1.944460	-0.912495
H	4.604620	0.142027	-1.453869

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	H3	0.959959
O1	H2	0.959862
H4	O9	0.999334
H5	O13	0.959780
H6	O17	0.970640
O7	H11	0.976406
O7	H8	0.959903
O9	H12	1.080124
O9	H10	1.025223
O13	H14	0.973509
O15	H16	0.961910
O15	H28	0.961301
O17	H18	0.961486
O19	H20	0.984235
O19	H21	0.997338
O22	H23	0.978012
O22	H24	0.959873
O25	H27	0.970097
O25	H26	0.993122

Total SCF energy

	Value	Units
Total Energy	-686.92762569	Eh
Nuclear Repulsion	597.15431877	Eh
Electronic Energy	-1284.08194445	Eh
One Electron Energy	-2124.35348915	Eh
Two Electron Energy	840.27154470	Eh
Potential Energy	-1369.64936202	Eh
Kinetic Energy	682.72173634	Eh
Virial Ratio	2.00616047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72960	1.01990	0.29030
y	-0.53544	-0.17617	-0.71161
z	-1.08495	0.02701	-1.05794
μ [Debye]			3.32374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92762569	Eh
Dispersion correction	-0.0099351	Eh
Final Single Point Energy	-686.86274611	Eh
Nuclear Repulsion	597.15431877	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF143_orca
O	0.016182	-4.037243	-0.592018
H	-0.350436	-4.512664	-1.340588
H	-0.106912	-4.605955	0.171406
H	2.771281	-0.276834	-0.232747
H	-0.936836	3.311530	2.228575
H	-2.428671	-0.069972	1.267112
O	-2.933204	1.468168	0.196419
H	-3.827688	1.731198	-0.031486
O	1.947528	-0.076681	0.296760
H	1.180966	-0.720482	0.076233
H	-2.456544	1.278044	-0.634646
H	1.569159	0.917434	0.109031
O	-0.872004	2.492156	1.733086
H	-1.722396	2.360260	1.278214
O	4.093917	-0.592447	-1.098159
H	4.732208	-1.206709	-0.726683
O	-1.800420	-0.693378	1.665514
H	-1.382744	-0.202945	2.379141
O	-0.147358	-1.371065	-0.255591
H	-0.119383	-2.342174	-0.415608
H	-0.767098	-1.207611	0.509105
O	-1.117621	0.742205	-1.754485
H	-0.825239	-0.127426	-1.414097
H	-1.254005	0.646683	-2.700002
O	0.939496	2.095851	-0.159681
H	0.342546	2.345772	0.593455
H	0.347652	1.945939	-0.913173
H	4.602318	0.141652	-1.452874

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	H3	0.959897
O1	H2	0.959579
H4	O9	0.999504
H5	O13	0.959732
H6	O17	0.970597
O7	H11	0.976740
O7	H8	0.959806
O9	H12	1.080125
O9	H10	1.025051
O13	H14	0.973382
O15	H16	0.960587
O15	H28	0.960831
O17	H18	0.961375
O19	H20	0.984602
O19	H21	0.997775
O22	H23	0.978575
O22	H24	0.960066
O25	H27	0.969795
O25	H26	0.992987

Total SCF energy

	Value	Units
Total Energy	-686.92768586	Eh
Nuclear Repulsion	597.37510638	Eh
Electronic Energy	-1284.30279224	Eh
One Electron Energy	-2124.79262912	Eh
Two Electron Energy	840.48983687	Eh
Potential Energy	-1369.65474920	Eh
Kinetic Energy	682.72706333	Eh
Virial Ratio	2.00615271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74360	1.02225	0.27865
y	-0.53972	-0.17610	-0.71582
z	-1.08933	0.02869	-1.06063
μ [Debye]			3.32868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92768586	Eh
Dispersion correction	-0.00994234	Eh
Final Single Point Energy	-686.86274911	Eh
Nuclear Repulsion	597.37510638	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF143_orca
O	0.014522	-4.035911	-0.592964
H	-0.351875	-4.511876	-1.341153
H	-0.107719	-4.604524	0.170641
H	2.770043	-0.274909	-0.231847
H	-0.936101	3.312144	2.228960
H	-2.426820	-0.070395	1.268343
O	-2.930902	1.466312	0.197100
H	-3.825490	1.728907	-0.030687
O	1.945335	-0.077162	0.297268
H	1.179754	-0.720259	0.071844
H	-2.453787	1.278193	-0.634306
H	1.566573	0.917325	0.111740
O	-0.870878	2.493170	1.732908
H	-1.721541	2.360154	1.278980
O	4.092362	-0.592316	-1.096182
H	4.730539	-1.203837	-0.721323
O	-1.798621	-0.694056	1.666310
H	-1.377901	-0.203371	2.377936
O	-0.149626	-1.370912	-0.257150
H	-0.121718	-2.342332	-0.416443
H	-0.765828	-1.207568	0.510667
O	-1.120623	0.740191	-1.755118
H	-0.818354	-0.126760	-1.416106
H	-1.254864	0.645361	-2.701059
O	0.938717	2.095105	-0.160995
H	0.342184	2.347090	0.591662
H	0.347174	1.944311	-0.914382
H	4.600139	0.141227	-1.452401

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	H3	0.959873
O1	H2	0.959467
H4	O9	0.999605
H5	O13	0.959708
H6	O17	0.970549
O7	H11	0.976864
O7	H8	0.959756
O9	H12	1.080225
O9	H10	1.024941
O13	H14	0.973330
O15	H16	0.960077
O15	H28	0.960632
O17	H18	0.961347
O19	H20	0.984789
O19	H21	0.997962
O22	H23	0.978724
O22	H24	0.960113
O25	H27	0.969667
O25	H26	0.992895

Total SCF energy

	Value	Units
Total Energy	-686.92773074	Eh
Nuclear Repulsion	597.52094232	Eh
Electronic Energy	-1284.44867306	Eh
One Electron Energy	-2125.07777210	Eh
Two Electron Energy	840.62909904	Eh
Potential Energy	-1369.65663871	Eh
Kinetic Energy	682.72890797	Eh
Virial Ratio	2.00615006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72756	1.02000	0.29243
y	-0.53163	-0.17797	-0.70960
z	-1.08759	0.02869	-1.05890
μ [Debye]			3.32414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92773074	Eh
Dispersion correction	-0.0099474	Eh
Final Single Point Energy	-686.8627611	Eh
Nuclear Repulsion	597.52094232	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF143_orca
O	0.013238	-4.034801	-0.594440
H	-0.354274	-4.510972	-1.342217
H	-0.109326	-4.602520	0.169840
H	2.767708	-0.275482	-0.231761
H	-0.935238	3.313498	2.229063
H	-2.423504	-0.069674	1.269717
O	-2.927770	1.465853	0.196759
H	-3.823060	1.726674	-0.030572
O	1.943743	-0.076768	0.298154
H	1.177726	-0.720110	0.074674
H	-2.452379	1.273519	-0.634684
H	1.564885	0.917846	0.111724
O	-0.869124	2.495066	1.732198
H	-1.721537	2.358478	1.282401
O	4.091105	-0.591794	-1.093621
H	4.730599	-1.201369	-0.715480
O	-1.795470	-0.694309	1.666623
H	-1.372901	-0.204047	2.377511
O	-0.150956	-1.370639	-0.259641
H	-0.123211	-2.342091	-0.418629
H	-0.766189	-1.207273	0.509066
O	-1.121000	0.739329	-1.755967
H	-0.816065	-0.126647	-1.416663
H	-1.256735	0.643549	-2.701484
O	0.938203	2.095331	-0.162943
H	0.342624	2.347906	0.590349
H	0.345881	1.942874	-0.915607
H	4.597713	0.141871	-1.452083

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	H3	0.959922
O1	H2	0.959674
H4	O9	0.999608
H5	O13	0.959727
H6	O17	0.970634
O7	H11	0.976876
O7	H8	0.959818
O9	H12	1.080531
O9	H10	1.024995
O13	H14	0.973438
O15	H16	0.961002
O15	H28	0.960943
O17	H18	0.961396
O19	H20	0.984767
O19	H21	0.998053
O22	H23	0.978789
O22	H24	0.960000
O25	H27	0.969841
O25	H26	0.992954

Total SCF energy

	Value	Units
Total Energy	-686.92778174	Eh
Nuclear Repulsion	597.64987514	Eh
Electronic Energy	-1284.57765688	Eh
One Electron Energy	-2125.33413634	Eh
Two Electron Energy	840.75647946	Eh
Potential Energy	-1369.65454785	Eh
Kinetic Energy	682.72676611	Eh
Virial Ratio	2.00615329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73190	1.01989	0.28799
y	-0.53896	-0.17759	-0.71655
z	-1.07712	0.02696	-1.05015
μ [Debye]			3.31332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92778174	Eh
Dispersion correction	-0.00995251	Eh
Final Single Point Energy	-686.8627662	Eh
Nuclear Repulsion	597.64987514	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF143_orca
O	0.010915	-4.033617	-0.596475
H	-0.357695	-4.509947	-1.343781
H	-0.111784	-4.600493	0.168447
H	2.766430	-0.274227	-0.229290
H	-0.933841	3.314252	2.229002
H	-2.419287	-0.069870	1.272098
O	-2.924717	1.462109	0.197577
H	-3.819896	1.723070	-0.030144
O	1.941187	-0.076233	0.299016
H	1.176234	-0.719527	0.072202
H	-2.447769	1.273545	-0.633991
H	1.562504	0.918668	0.111233
O	-0.867793	2.495473	1.732665
H	-1.719395	2.359725	1.280924
O	4.089810	-0.591377	-1.089286
H	4.730968	-1.197728	-0.707289
O	-1.790908	-0.694932	1.667992
H	-1.366249	-0.204493	2.377576
O	-0.152618	-1.370621	-0.262234
H	-0.124937	-2.342027	-0.421637
H	-0.767000	-1.207585	0.507343
O	-1.120929	0.737227	-1.756431
H	-0.817456	-0.129323	-1.416935
H	-1.258602	0.641354	-2.701599
O	0.936869	2.095728	-0.164723
H	0.341752	2.349633	0.588624
H	0.344251	1.942450	-0.917239
H	4.594641	0.142064	-1.451302

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	H3	0.959953
O1	H2	0.959807
H4	O9	0.999667
H5	O13	0.959746
H6	O17	0.970719
O7	H11	0.977006
O7	H8	0.959845
O9	H12	1.080968
O9	H10	1.024902
O13	H14	0.973511
O15	H16	0.961596
O15	H28	0.961169
O17	H18	0.961444
O19	H20	0.984787
O19	H21	0.998146
O22	H23	0.978909
O22	H24	0.959942
O25	H27	0.970036
O25	H26	0.993058

Total SCF energy

	Value	Units
Total Energy	-686.92784913	Eh
Nuclear Repulsion	597.84265947	Eh
Electronic Energy	-1284.77050860	Eh
One Electron Energy	-2125.71860046	Eh
Two Electron Energy	840.94809186	Eh
Potential Energy	-1369.65201405	Eh
Kinetic Energy	682.72416491	Eh
Virial Ratio	2.00615722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73151	1.01985	0.28834
y	-0.52993	-0.17901	-0.70893
z	-1.07959	0.02836	-1.05123
μ [Debye]			3.30513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92784913	Eh
Dispersion correction	-0.00995936	Eh
Final Single Point Energy	-686.86277178	Eh
Nuclear Repulsion	597.84265947	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF143_orca
O	0.007162	-4.032583	-0.599680
H	-0.362832	-4.509070	-1.346031
H	-0.115529	-4.598435	0.165971
H	2.765277	-0.272943	-0.225964
H	-0.931752	3.315869	2.228514
H	-2.414213	-0.069809	1.274462
O	-2.920697	1.459937	0.198955
H	-3.816614	1.718213	-0.028766
O	1.937986	-0.075415	0.299607
H	1.174652	-0.718899	0.068942
H	-2.444466	1.268335	-0.632598
H	1.559716	0.919703	0.109605
O	-0.865507	2.497040	1.732313
H	-1.717070	2.360784	1.280790
O	4.089317	-0.591046	-1.083065
H	4.732217	-1.191719	-0.696396
O	-1.786020	-0.695566	1.669705
H	-1.358354	-0.204923	2.377377
O	-0.154617	-1.370377	-0.265320
H	-0.126764	-2.341798	-0.425585
H	-0.766541	-1.208099	0.506641
O	-1.121106	0.735298	-1.757022
H	-0.818715	-0.131877	-1.417253
H	-1.260974	0.639238	-2.701910
O	0.935346	2.096160	-0.167616
H	0.341106	2.351577	0.585996
H	0.342185	1.942017	-0.919490
H	4.591490	0.141688	-1.449761

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	H3	0.959929
O1	H2	0.959675
H4	O9	0.999826
H5	O13	0.959732
H6	O17	0.970781
O7	H11	0.977235
O7	H8	0.959808
O9	H12	1.081411
O9	H10	1.024674
O13	H14	0.973447
O15	H16	0.961063
O15	H28	0.961011
O17	H18	0.961472
O19	H20	0.984946
O19	H21	0.998353
O22	H23	0.979222
O22	H24	0.960002
O25	H27	0.970007
O25	H26	0.993121

Total SCF energy

	Value	Units
Total Energy	-686.92791464	Eh
Nuclear Repulsion	598.04865964	Eh
Electronic Energy	-1284.97657428	Eh
One Electron Energy	-2126.12651622	Eh
Two Electron Energy	841.14994193	Eh
Potential Energy	-1369.65451662	Eh
Kinetic Energy	682.72660197	Eh
Virial Ratio	2.00615373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73163	1.01992	0.28828
y	-0.52913	-0.17894	-0.70807
z	-1.07895	0.02917	-1.04978
μ [Debye]			3.30091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92791464	Eh
Dispersion correction	-0.0099666	Eh
Final Single Point Energy	-686.86277655	Eh
Nuclear Repulsion	598.04865964	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF143_orca
O	0.007162	-4.032583	-0.599680
H	-0.362832	-4.509070	-1.346031
H	-0.115529	-4.598435	0.165971
H	2.765277	-0.272943	-0.225964
H	-0.931752	3.315869	2.228514
H	-2.414213	-0.069809	1.274462
O	-2.920697	1.459937	0.198955
H	-3.816614	1.718213	-0.028766
O	1.937986	-0.075415	0.299607
H	1.174652	-0.718899	0.068942
H	-2.444466	1.268335	-0.632598
H	1.559716	0.919703	0.109605
O	-0.865507	2.497040	1.732313
H	-1.717070	2.360784	1.280790
O	4.089317	-0.591046	-1.083065
H	4.732217	-1.191719	-0.696396
O	-1.786020	-0.695566	1.669705
H	-1.358354	-0.204923	2.377377
O	-0.154617	-1.370377	-0.265320
H	-0.126764	-2.341798	-0.425585
H	-0.766541	-1.208099	0.506641
O	-1.121106	0.735298	-1.757022
H	-0.818715	-0.131877	-1.417253
H	-1.260974	0.639238	-2.701910
O	0.935346	2.096160	-0.167616
H	0.341106	2.351577	0.585996
H	0.342185	1.942017	-0.919490
H	4.591490	0.141688	-1.449761

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	H3	0.959929
O1	H2	0.959675
H4	O9	0.999826
H5	O13	0.959732
H6	O17	0.970781
O7	H11	0.977235
O7	H8	0.959808
O9	H12	1.081411
O9	H10	1.024674
O13	H14	0.973447
O15	H16	0.961063
O15	H28	0.961011
O17	H18	0.961472
O19	H20	0.984946
O19	H21	0.998353
O22	H23	0.979222
O22	H24	0.960002
O25	H27	0.970007
O25	H26	0.993121

Total SCF energy

	Value	Units
Total Energy	-686.92791946	Eh
Nuclear Repulsion	598.04865964	Eh
Electronic Energy	-1284.97657910	Eh
One Electron Energy	-2126.12687627	Eh
Two Electron Energy	841.15029717	Eh
Potential Energy	-1369.65483413	Eh
Kinetic Energy	682.72691467	Eh
Virial Ratio	2.00615327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73163	1.01995	0.28831
y	-0.52913	-0.17894	-0.70807
z	-1.07895	0.02920	-1.04974
μ [Debye]			3.30086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92791946	Eh
Dispersion correction	-0.0099666	Eh
Final Single Point Energy	-686.86278137	Eh
Nuclear Repulsion	598.04865964	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