/9H2O/9Agua-solo/basicity/gas CONF157

Title:	/9H2O/9Agua-solo/basicity/gas CONF157_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497540
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 )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF157_orca
O	-2.887332	-0.711608	-0.877282
H	-2.864789	-0.186137	-0.064758
H	-3.725630	-0.525043	-1.308151
H	2.325923	2.370014	0.507277
H	-0.254964	-2.624386	0.264838
H	-2.458220	-2.390355	-0.051466
O	-2.199439	-0.228858	1.910275
H	-2.641121	0.123122	2.688122
O	1.377289	2.155907	0.277961
H	1.048262	1.311804	0.805633
H	-2.229350	-1.192416	1.987287
H	1.271474	1.987853	-0.754453
O	0.586595	-2.197466	0.006311
H	1.268033	-2.873603	0.029035
O	3.855821	2.699638	0.907097
H	4.515658	2.886921	0.230390
O	-1.987607	-2.884096	0.641973
H	-2.382385	-3.758548	0.686556
O	0.582973	0.143012	1.479880
H	-0.358748	0.150246	1.724315
H	0.729728	-0.699884	1.006434
O	-0.265237	-0.561071	-2.201869
H	0.147540	-1.222594	-1.626473
H	-1.189210	-0.518788	-1.918747
O	1.124413	1.627246	-2.115766
H	0.801870	2.281753	-2.739578
H	0.577222	0.796530	-2.224753
H	4.000048	3.338840	1.618530

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	0.967896
O1	H3	0.960832
H4	O9	0.999167
H5	O13	0.978427
H6	O17	0.972684
O7	H8	0.961259
O7	H11	0.967093
O9	H12	1.051341
O9	H10	1.048430
O13	H14	0.960227
O15	H28	0.967222
O15	H16	0.963531
O17	H18	0.960471
O19	H21	0.977835
O19	H20	0.972954
O22	H24	0.967301
O22	H23	0.969060
O25	H27	1.000692
O25	H26	0.959976

Total SCF energy

	Value	Units
Total Energy	-686.92775590	Eh
Nuclear Repulsion	591.75630213	Eh
Electronic Energy	-1278.68405803	Eh
One Electron Energy	-2113.62858993	Eh
Two Electron Energy	834.94453190	Eh
Potential Energy	-1369.63416911	Eh
Kinetic Energy	682.70641321	Eh
Virial Ratio	2.00618325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50094	0.77528	-0.72566
y	-0.69058	0.86123	0.17065
z	0.66153	0.13621	0.79774
μ [Debye]			2.77520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9277559	Eh
Dispersion correction	-0.00975223	Eh
Final Single Point Energy	-686.86352317	Eh
Nuclear Repulsion	591.75630213	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF157_orca
O	-2.888099	-0.710658	-0.878009
H	-2.866508	-0.189148	-0.062922
H	-3.726609	-0.524221	-1.307818
H	2.325774	2.370887	0.505745
H	-0.254921	-2.625791	0.262250
H	-2.458794	-2.389652	-0.049062
O	-2.199452	-0.228759	1.910591
H	-2.642243	0.120901	2.688405
O	1.377203	2.155670	0.277751
H	1.051219	1.310410	0.805046
H	-2.231391	-1.192219	1.983291
H	1.268347	1.989043	-0.754418
O	0.587373	-2.197846	0.007932
H	1.269678	-2.873176	0.030571
O	3.852513	2.704166	0.907824
H	4.513845	2.881751	0.233679
O	-1.986820	-2.884504	0.642589
H	-2.381751	-3.758707	0.687351
O	0.583022	0.143752	1.480481
H	-0.359085	0.152239	1.723012
H	0.729226	-0.699591	1.007558
O	-0.264461	-0.559670	-2.202069
H	0.147225	-1.222977	-1.627919
H	-1.187938	-0.516367	-1.918239
O	1.124753	1.627940	-2.115337
H	0.800512	2.281877	-2.738574
H	0.580601	0.795275	-2.225795
H	4.005599	3.337410	1.614727

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	0.967887
O1	H3	0.960517
H4	O9	0.999043
H5	O13	0.978404
H6	O17	0.972635
O7	H8	0.960896
O7	H11	0.966727
O9	H12	1.051184
O9	H10	1.048222
O13	H14	0.960272
O15	H28	0.961325
O15	H16	0.960920
O17	H18	0.960315
O19	H21	0.977885
O19	H20	0.972861
O22	H24	0.967080
O22	H23	0.969077
O25	H27	1.000816
O25	H26	0.959787

Total SCF energy

	Value	Units
Total Energy	-686.92777584	Eh
Nuclear Repulsion	591.77868907	Eh
Electronic Energy	-1278.70646491	Eh
One Electron Energy	-2113.65831130	Eh
Two Electron Energy	834.95184639	Eh
Potential Energy	-1369.65529589	Eh
Kinetic Energy	682.72752005	Eh
Virial Ratio	2.00615217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49722	0.77583	-0.72139
y	-0.70959	0.86406	0.15447
z	0.65338	0.13723	0.79061
μ [Debye]			2.74859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92777584	Eh
Dispersion correction	-0.00975115	Eh
Final Single Point Energy	-686.8635983	Eh
Nuclear Repulsion	591.77868907	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF157_orca
O	-2.889963	-0.710912	-0.875005
H	-2.867370	-0.186318	-0.061963
H	-3.727026	-0.523183	-1.306859
H	2.322483	2.375519	0.509736
H	-0.253510	-2.625668	0.267876
H	-2.457885	-2.392620	-0.053110
O	-2.202496	-0.230795	1.906670
H	-2.643009	0.118699	2.685724
O	1.376404	2.156293	0.275540
H	1.048026	1.312629	0.803807
H	-2.227593	-1.194035	1.982657
H	1.273892	1.987859	-0.756902
O	0.587524	-2.199003	0.007586
H	1.271280	-2.872740	0.033370
O	3.849502	2.706574	0.908918
H	4.512791	2.871934	0.235011
O	-1.987801	-2.883508	0.642443
H	-2.381162	-3.758256	0.689651
O	0.583499	0.144386	1.479623
H	-0.358173	0.151856	1.723893
H	0.729484	-0.699312	1.007210
O	-0.263887	-0.559251	-2.203237
H	0.148533	-1.222389	-1.629591
H	-1.186834	-0.515934	-1.917898
O	1.124556	1.627615	-2.116768
H	0.799586	2.283505	-2.737494
H	0.575768	0.797685	-2.225164
H	4.012182	3.337395	1.612890

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	0.967857
O1	H3	0.960424
H4	O9	0.998986
H5	O13	0.978331
H6	O17	0.972494
O7	H8	0.960793
O7	H11	0.966558
O9	H12	1.051102
O9	H10	1.048173
O13	H14	0.960265
O15	H28	0.959154
O15	H16	0.959920
O17	H18	0.960284
O19	H21	0.977912
O19	H20	0.972867
O22	H24	0.967019
O22	H23	0.968975
O25	H27	1.000851
O25	H26	0.959738

Total SCF energy

	Value	Units
Total Energy	-686.92775958	Eh
Nuclear Repulsion	591.80075192	Eh
Electronic Energy	-1278.72851150	Eh
One Electron Energy	-2113.69992001	Eh
Two Electron Energy	834.97140851	Eh
Potential Energy	-1369.66157693	Eh
Kinetic Energy	682.73381735	Eh
Virial Ratio	2.00614287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47486	0.77593	-0.69893
y	-0.71297	0.86436	0.15140
z	0.66876	0.13434	0.80309
μ [Debye]			2.73332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92775958	Eh
Dispersion correction	-0.00975057	Eh
Final Single Point Energy	-686.8636005	Eh
Nuclear Repulsion	591.80075192	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF157_orca
O	-2.889863	-0.710201	-0.875544
H	-2.868159	-0.188169	-0.060787
H	-3.727387	-0.522858	-1.306678
H	2.321792	2.376390	0.509195
H	-0.253305	-2.626244	0.266079
H	-2.458486	-2.392137	-0.051481
O	-2.202009	-0.230915	1.907216
H	-2.644308	0.117415	2.685778
O	1.375720	2.156636	0.275672
H	1.048527	1.312624	0.803873
H	-2.229253	-1.194358	1.980393
H	1.271454	1.988719	-0.756787
O	0.588219	-2.198960	0.008554
H	1.272103	-2.872534	0.034315
O	3.848410	2.707747	0.908848
H	4.513507	2.867324	0.234993
O	-1.987089	-2.883939	0.642565
H	-2.381124	-3.758351	0.690353
O	0.583650	0.144601	1.479977
H	-0.358171	0.152504	1.723392
H	0.729458	-0.698946	1.007274
O	-0.263632	-0.558494	-2.203240
H	0.148428	-1.222319	-1.630137
H	-1.186529	-0.514856	-1.917797
O	1.124911	1.628273	-2.116717
H	0.798752	2.283689	-2.737362
H	0.578417	0.796799	-2.225945
H	4.014767	3.338590	1.612623

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	0.967893
O1	H3	0.960427
H4	O9	0.998938
H5	O13	0.978291
H6	O17	0.972514
O7	H8	0.960792
O7	H11	0.966602
O9	H12	1.051208
O9	H10	1.048050
O13	H14	0.960241
O15	H28	0.959655
O15	H16	0.960156
O17	H18	0.960283
O19	H21	0.977896
O19	H20	0.972800
O22	H24	0.967016
O22	H23	0.968971
O25	H27	1.000967
O25	H26	0.959766

Total SCF energy

	Value	Units
Total Energy	-686.92776366	Eh
Nuclear Repulsion	591.77477156	Eh
Electronic Energy	-1278.70253523	Eh
One Electron Energy	-2113.64942270	Eh
Two Electron Energy	834.94688748	Eh
Potential Energy	-1369.66020377	Eh
Kinetic Energy	682.73244011	Eh
Virial Ratio	2.00614490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47738	0.77641	-0.70097
y	-0.72158	0.86513	0.14355
z	0.66475	0.13431	0.79906
μ [Debye]			2.72632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92776366	Eh
Dispersion correction	-0.00974953	Eh
Final Single Point Energy	-686.86360864	Eh
Nuclear Repulsion	591.77477156	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF157_orca
O	-2.889958	-0.709760	-0.875776
H	-2.868163	-0.190284	-0.059275
H	-3.727839	-0.521642	-1.305968
H	2.320072	2.378681	0.508304
H	-0.252514	-2.626614	0.264440
H	-2.458132	-2.392485	-0.050485
O	-2.202955	-0.232086	1.906582
H	-2.646961	0.114081	2.685201
O	1.374106	2.157774	0.275813
H	1.049892	1.312603	0.803458
H	-2.230091	-1.195916	1.976959
H	1.267573	1.990557	-0.756882
O	0.589499	-2.198562	0.010004
H	1.273612	-2.871821	0.036656
O	3.846780	2.708947	0.909192
H	4.515464	2.855491	0.235143
O	-1.986568	-2.884140	0.643607
H	-2.381000	-3.758345	0.692291
O	0.583074	0.145216	1.480326
H	-0.358936	0.153749	1.722553
H	0.728911	-0.698466	1.007903
O	-0.263344	-0.557171	-2.203221
H	0.148803	-1.221934	-1.631359
H	-1.186128	-0.513530	-1.917278
O	1.125454	1.629583	-2.116774
H	0.798082	2.284835	-2.737048
H	0.580423	0.797024	-2.226582
H	4.019634	3.342247	1.610862

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	0.967990
O1	H3	0.960468
H4	O9	0.998851
H5	O13	0.978239
H6	O17	0.972554
O7	H8	0.960844
O7	H11	0.966777
O9	H12	1.051556
O9	H10	1.047778
O13	H14	0.960208
O15	H28	0.960879
O15	H16	0.960706
O17	H18	0.960303
O19	H21	0.977881
O19	H20	0.972692
O22	H24	0.967056
O22	H23	0.968918
O25	H27	1.001135
O25	H26	0.959827

Total SCF energy

	Value	Units
Total Energy	-686.92778232	Eh
Nuclear Repulsion	591.74027772	Eh
Electronic Energy	-1278.66806004	Eh
One Electron Energy	-2113.58283326	Eh
Two Electron Energy	834.91477322	Eh
Potential Energy	-1369.65540756	Eh
Kinetic Energy	682.72762524	Eh
Virial Ratio	2.00615202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47165	0.77656	-0.69510
y	-0.73458	0.86673	0.13215
z	0.65853	0.13349	0.79203
μ [Debye]			2.69949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92778232	Eh
Dispersion correction	-0.00974876	Eh
Final Single Point Energy	-686.86361148	Eh
Nuclear Repulsion	591.74027772	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF157_orca
O	-2.889958	-0.709760	-0.875776
H	-2.868163	-0.190284	-0.059275
H	-3.727839	-0.521642	-1.305968
H	2.320072	2.378681	0.508304
H	-0.252514	-2.626614	0.264440
H	-2.458132	-2.392485	-0.050485
O	-2.202955	-0.232086	1.906582
H	-2.646961	0.114081	2.685201
O	1.374106	2.157774	0.275813
H	1.049892	1.312603	0.803458
H	-2.230091	-1.195916	1.976959
H	1.267573	1.990557	-0.756882
O	0.589499	-2.198562	0.010004
H	1.273612	-2.871821	0.036656
O	3.846780	2.708947	0.909192
H	4.515464	2.855491	0.235143
O	-1.986568	-2.884140	0.643607
H	-2.381000	-3.758345	0.692291
O	0.583074	0.145216	1.480326
H	-0.358936	0.153749	1.722553
H	0.728911	-0.698466	1.007903
O	-0.263344	-0.557171	-2.203221
H	0.148803	-1.221934	-1.631359
H	-1.186128	-0.513530	-1.917278
O	1.125454	1.629583	-2.116774
H	0.798082	2.284835	-2.737048
H	0.580423	0.797024	-2.226582
H	4.019634	3.342247	1.610862

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	0.967990
O1	H3	0.960468
H4	O9	0.998851
H5	O13	0.978239
H6	O17	0.972554
O7	H8	0.960844
O7	H11	0.966777
O9	H12	1.051556
O9	H10	1.047778
O13	H14	0.960208
O15	H28	0.960879
O15	H16	0.960706
O17	H18	0.960303
O19	H21	0.977881
O19	H20	0.972692
O22	H24	0.967056
O22	H23	0.968918
O25	H27	1.001135
O25	H26	0.959827

Total SCF energy

	Value	Units
Total Energy	-686.92777909	Eh
Nuclear Repulsion	591.74027772	Eh
Electronic Energy	-1278.66805682	Eh
One Electron Energy	-2113.58261125	Eh
Two Electron Energy	834.91455443	Eh
Potential Energy	-1369.65520391	Eh
Kinetic Energy	682.72742482	Eh
Virial Ratio	2.00615232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47165	0.77657	-0.69509
y	-0.73458	0.86670	0.13211
z	0.65853	0.13348	0.79201
μ [Debye]			2.69944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92777909	Eh
Dispersion correction	-0.00974876	Eh
Final Single Point Energy	-686.86360825	Eh
Nuclear Repulsion	591.74027772	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