/6H2O/6Agua-solo/acidity/gas CONF30

Title:	/6H2O/6Agua-solo/acidity/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498834
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453417	0.386977	-1.487376
H	1.609620	1.164892	-0.821205
H	0.236696	0.490534	-2.413224
H	-0.675779	1.041494	-0.438088
H	0.319354	-0.930317	-0.956021
H	0.770774	-0.863675	1.187202
O	-2.692439	-1.239764	0.018434
H	-1.857483	-1.695837	-0.134754
O	2.223029	1.673443	-0.193351
H	1.638334	2.352236	0.150626
H	-2.401699	-0.325086	0.149440
H	1.633675	0.385579	1.251662
O	0.227728	-1.828297	-0.421529
H	0.979729	-2.363078	-0.678059
O	-1.216994	1.317057	0.350132
H	-0.705556	0.942990	1.078153
O	1.100605	-0.197709	1.814042

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	0.956497
H2	O9	1.014443
H4	O15	0.995057
H5	O13	1.049021
H6	O17	0.972228
O7	H11	0.968673
O7	H8	0.963650
O9	H10	0.959661
H12	O17	0.969876
O13	H14	0.957760
O15	H16	0.965147

Total SCF energy

	Value	Units
Total Energy	-457.11262686	Eh
Nuclear Repulsion	291.39059160	Eh
Electronic Energy	-748.50321846	Eh
One Electron Energy	-1221.79571970	Eh
Two Electron Energy	473.29250124	Eh
Potential Energy	-911.61566531	Eh
Kinetic Energy	454.50303845	Eh
Virial Ratio	2.00574163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.15347	-0.25364	0.89983
y	-0.00426	-0.08249	-0.08674
z	-1.48848	0.57540	-0.91308
μ [Debye]			3.26592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11262686	Eh
Dispersion correction	-0.00609068	Eh
Final Single Point Energy	-457.07212507	Eh
Nuclear Repulsion	291.3905916	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.455538	0.384043	-1.488095
H	1.609383	1.168468	-0.823428
H	0.235093	0.488923	-2.412905
H	-0.672579	1.039867	-0.439176
H	0.307382	-0.931236	-0.954717
H	0.776201	-0.866002	1.187184
O	-2.691235	-1.238881	0.012177
H	-1.855070	-1.695445	-0.132951
O	2.223392	1.674143	-0.194826
H	1.637620	2.348728	0.154925
H	-2.400808	-0.325324	0.152401
H	1.627283	0.391502	1.255245
O	0.228339	-1.829799	-0.418855
H	0.979704	-2.360934	-0.682465
O	-1.217063	1.316549	0.346755
H	-0.705170	0.949415	1.077836
O	1.105005	-0.202578	1.816981

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	0.956488
H2	O9	1.013832
H4	O15	0.995341
H5	O13	1.049196
H6	O17	0.972053
O7	H11	0.968812
O7	H8	0.963683
O9	H10	0.959437
H12	O17	0.970182
O13	H14	0.957154
O15	H16	0.965040

Total SCF energy

	Value	Units
Total Energy	-457.11257101	Eh
Nuclear Repulsion	291.32811062	Eh
Electronic Energy	-748.44068163	Eh
One Electron Energy	-1221.66029412	Eh
Two Electron Energy	473.21961249	Eh
Potential Energy	-911.61603621	Eh
Kinetic Energy	454.50346521	Eh
Virial Ratio	2.00574056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.13293	-0.24872	0.88422
y	0.01534	-0.08703	-0.07169
z	-1.47368	0.56985	-0.90383
μ [Debye]			3.21904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11257101	Eh
Dispersion correction	-0.00608982	Eh
Final Single Point Energy	-457.07212097	Eh
Nuclear Repulsion	291.32811062	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453775	0.385412	-1.487742
H	1.610271	1.166985	-0.822341
H	0.232201	0.489886	-2.412339
H	-0.673929	1.038251	-0.439138
H	0.314859	-0.930813	-0.954523
H	0.779065	-0.868068	1.187750
O	-2.690006	-1.238875	0.014634
H	-1.854390	-1.695052	-0.134655
O	2.222648	1.675875	-0.194920
H	1.634787	2.348911	0.154190
H	-2.399935	-0.324321	0.148656
H	1.630961	0.388659	1.255186
O	0.226452	-1.829076	-0.420066
H	0.976113	-2.364110	-0.680193
O	-1.214971	1.318242	0.348140
H	-0.704130	0.947732	1.078157
O	1.099240	-0.198200	1.815292

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	0.956499
H2	O9	1.013722
H4	O15	0.995454
H5	O13	1.048969
H6	O17	0.972134
O7	H11	0.968768
O7	H8	0.963659
O9	H10	0.959393
H12	O17	0.969974
O13	H14	0.957037
O15	H16	0.964967

Total SCF energy

	Value	Units
Total Energy	-457.11263940	Eh
Nuclear Repulsion	291.41662689	Eh
Electronic Energy	-748.52926629	Eh
One Electron Energy	-1221.84669807	Eh
Two Electron Energy	473.31743178	Eh
Potential Energy	-911.61830472	Eh
Kinetic Energy	454.50566532	Eh
Virial Ratio	2.00573585

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.14921	-0.24948	0.89973
y	-0.00823	-0.08316	-0.09139
z	-1.47654	0.57328	-0.90326
μ [Debye]			3.24888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1126394	Eh
Dispersion correction	-0.00609189	Eh
Final Single Point Energy	-457.07213551	Eh
Nuclear Repulsion	291.41662689	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.451900	0.385266	-1.487230
H	1.610159	1.166448	-0.821451
H	0.228623	0.489047	-2.411508
H	-0.671278	1.043051	-0.439095
H	0.322631	-0.931499	-0.953651
H	0.767604	-0.861405	1.189745
O	-2.689000	-1.238503	0.015135
H	-1.853586	-1.694453	-0.136137
O	2.220308	1.677499	-0.193622
H	1.630882	2.351017	0.152197
H	-2.399114	-0.323468	0.145589
H	1.634923	0.384702	1.252634
O	0.227824	-1.828765	-0.418785
H	0.973449	-2.369133	-0.680916
O	-1.214784	1.319868	0.347704
H	-0.707319	0.944578	1.077636
O	1.109786	-0.202809	1.817847

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	0.956511
H2	O9	1.013718
H4	O15	0.995530
H5	O13	1.048883
H6	O17	0.972291
O7	H11	0.968680
O7	H8	0.963686
O9	H10	0.959500
H12	O17	0.969744
O13	H14	0.957427
O15	H16	0.964968

Total SCF energy

	Value	Units
Total Energy	-457.11255980	Eh
Nuclear Repulsion	291.34143682	Eh
Electronic Energy	-748.45399662	Eh
One Electron Energy	-1221.68732668	Eh
Two Electron Energy	473.23333006	Eh
Potential Energy	-911.61717451	Eh
Kinetic Energy	454.50461471	Eh
Virial Ratio	2.00573799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.12803	-0.24516	0.88286
y	-0.00627	-0.08141	-0.08768
z	-1.49012	0.57274	-0.91739
μ [Debye]			3.24389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1125598	Eh
Dispersion correction	-0.0060911	Eh
Final Single Point Energy	-457.07212743	Eh
Nuclear Repulsion	291.34143682	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453420	0.383597	-1.487413
H	1.609842	1.169023	-0.822498
H	0.228110	0.488151	-2.411112
H	-0.670084	1.040586	-0.439478
H	0.314398	-0.932098	-0.953351
H	0.775273	-0.865956	1.190295
O	-2.688423	-1.238110	0.013231
H	-1.852576	-1.693926	-0.136272
O	2.219884	1.677878	-0.193228
H	1.630380	2.350702	0.153803
H	-2.398843	-0.323306	0.145954
H	1.635288	0.385066	1.254349
O	0.227558	-1.829391	-0.417003
H	0.973445	-2.367487	-0.682871
O	-1.212991	1.319951	0.347056
H	-0.705582	0.946164	1.077762
O	1.103909	-0.199403	1.816868

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	0.956512
H2	O9	1.013442
H4	O15	0.995705
H5	O13	1.048973
H6	O17	0.972054
O7	H11	0.968679
O7	H8	0.963722
O9	H10	0.959499
H12	O17	0.969740
O13	H14	0.957382
O15	H16	0.964941

Total SCF energy

	Value	Units
Total Energy	-457.11263322	Eh
Nuclear Repulsion	291.42076853	Eh
Electronic Energy	-748.53340175	Eh
One Electron Energy	-1221.85434388	Eh
Two Electron Energy	473.32094213	Eh
Potential Energy	-911.61666821	Eh
Kinetic Energy	454.50403499	Eh
Virial Ratio	2.00573944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.13440	-0.24410	0.89030
y	-0.01095	-0.08154	-0.09249
z	-1.48646	0.57480	-0.91167
μ [Debye]			3.24747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11263322	Eh
Dispersion correction	-0.00609262	Eh
Final Single Point Energy	-457.07214112	Eh
Nuclear Repulsion	291.42076853	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453032	0.383586	-1.487604
H	1.611049	1.167908	-0.821619
H	0.225824	0.487893	-2.410858
H	-0.670474	1.037403	-0.439824
H	0.315620	-0.931933	-0.952803
H	0.781929	-0.869149	1.189090
O	-2.687363	-1.237357	0.009793
H	-1.850856	-1.693301	-0.135959
O	2.220329	1.681428	-0.195952
H	1.626597	2.347886	0.156331
H	-2.398160	-0.322835	0.145451
H	1.630097	0.390178	1.256819
O	0.224689	-1.829579	-0.417680
H	0.969681	-2.369441	-0.681578
O	-1.212233	1.320713	0.346309
H	-0.703371	0.951028	1.078051
O	1.106621	-0.202985	1.818127

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	0.956505
H2	O9	1.013106
H4	O15	0.995878
H5	O13	1.048996
H6	O17	0.972053
O7	H11	0.968706
O7	H8	0.963780
O9	H10	0.959577
H12	O17	0.970019
O13	H14	0.957134
O15	H16	0.964911

Total SCF energy

	Value	Units
Total Energy	-457.11259394	Eh
Nuclear Repulsion	291.36834749	Eh
Electronic Energy	-748.48094143	Eh
One Electron Energy	-1221.74058316	Eh
Two Electron Energy	473.25964173	Eh
Potential Energy	-911.61728951	Eh
Kinetic Energy	454.50469557	Eh
Virial Ratio	2.00573789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.13031	-0.24300	0.88731
y	-0.01401	-0.08195	-0.09596
z	-1.47095	0.56987	-0.90108
μ [Debye]			3.22364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11259394	Eh
Dispersion correction	-0.00609232	Eh
Final Single Point Energy	-457.07213886	Eh
Nuclear Repulsion	291.36834749	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453008	0.382425	-1.487370
H	1.609746	1.170613	-0.822502
H	0.224472	0.486639	-2.410317
H	-0.668322	1.039360	-0.439748
H	0.315568	-0.932711	-0.952223
H	0.778774	-0.867478	1.190418
O	-2.686930	-1.237244	0.010549
H	-1.850620	-1.692811	-0.137527
O	2.218261	1.681158	-0.193853
H	1.625753	2.350200	0.155362
H	-2.397907	-0.322347	0.143692
H	1.634379	0.386678	1.256012
O	0.225668	-1.829928	-0.416120
H	0.968953	-2.370978	-0.682796
O	-1.210814	1.321475	0.346409
H	-0.704149	0.948288	1.077878
O	1.107167	-0.201895	1.818230

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	0.956515
H2	O9	1.012989
H4	O15	0.995956
H5	O13	1.049041
H6	O17	0.972106
O7	H11	0.968658
O7	H8	0.963785
O9	H10	0.959497
H12	O17	0.969773
O13	H14	0.957248
O15	H16	0.964896

Total SCF energy

	Value	Units
Total Energy	-457.11261752	Eh
Nuclear Repulsion	291.40530437	Eh
Electronic Energy	-748.51792189	Eh
One Electron Energy	-1221.81954476	Eh
Two Electron Energy	473.30162287	Eh
Potential Energy	-911.61714484	Eh
Kinetic Energy	454.50452732	Eh
Virial Ratio	2.00573832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.12725	-0.24080	0.88645
y	-0.01445	-0.08082	-0.09526
z	-1.48250	0.57268	-0.90982
μ [Debye]			3.23781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11261752	Eh
Dispersion correction	-0.00609295	Eh
Final Single Point Energy	-457.0721456	Eh
Nuclear Repulsion	291.40530437	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453196	0.381003	-1.486989
H	1.610587	1.170169	-0.821529
H	0.222198	0.485328	-2.409326
H	-0.666044	1.039669	-0.439684
H	0.314331	-0.933507	-0.951399
H	0.779853	-0.867928	1.191549
O	-2.686526	-1.235861	0.006146
H	-1.849654	-1.691984	-0.137498
O	2.216697	1.684757	-0.194108
H	1.620501	2.350339	0.155674
H	-2.397314	-0.321728	0.143796
H	1.636591	0.385476	1.255616
O	0.225851	-1.830397	-0.414255
H	0.966721	-2.373103	-0.684542
O	-1.208553	1.322611	0.346338
H	-0.703379	0.947801	1.077998
O	1.107952	-0.201197	1.818310

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	0.956530
H2	O9	1.012831
H4	O15	0.996094
H5	O13	1.049173
H6	O17	0.972115
O7	H11	0.968623
O7	H8	0.963865
O9	H10	0.959581
H12	O17	0.969675
O13	H14	0.957326
O15	H16	0.964888

Total SCF energy

	Value	Units
Total Energy	-457.11262625	Eh
Nuclear Repulsion	291.42003560	Eh
Electronic Energy	-748.53266184	Eh
One Electron Energy	-1221.84875906	Eh
Two Electron Energy	473.31609721	Eh
Potential Energy	-911.61645489	Eh
Kinetic Energy	454.50382864	Eh
Virial Ratio	2.00573988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.12188	-0.23868	0.88320
y	-0.02617	-0.07843	-0.10460
z	-1.47678	0.57213	-0.90465
μ [Debye]			3.22455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11262625	Eh
Dispersion correction	-0.00609424	Eh
Final Single Point Energy	-457.07214585	Eh
Nuclear Repulsion	291.4200356	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF30_orca
O	0.453196	0.381003	-1.486989
H	1.610587	1.170169	-0.821529
H	0.222198	0.485328	-2.409326
H	-0.666044	1.039669	-0.439684
H	0.314331	-0.933507	-0.951399
H	0.779853	-0.867928	1.191549
O	-2.686526	-1.235861	0.006146
H	-1.849654	-1.691984	-0.137498
O	2.216697	1.684757	-0.194108
H	1.620501	2.350339	0.155674
H	-2.397314	-0.321728	0.143796
H	1.636591	0.385476	1.255616
O	0.225851	-1.830397	-0.414255
H	0.966721	-2.373103	-0.684542
O	-1.208553	1.322611	0.346338
H	-0.703379	0.947801	1.077998
O	1.107952	-0.201197	1.818310

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	0.956530
H2	O9	1.012831
H4	O15	0.996094
H5	O13	1.049173
H6	O17	0.972115
O7	H11	0.968623
O7	H8	0.963865
O9	H10	0.959581
H12	O17	0.969675
O13	H14	0.957326
O15	H16	0.964888

Total SCF energy

	Value	Units
Total Energy	-457.11262778	Eh
Nuclear Repulsion	291.42003560	Eh
Electronic Energy	-748.53266337	Eh
One Electron Energy	-1221.84885927	Eh
Two Electron Energy	473.31619589	Eh
Potential Energy	-911.61655195	Eh
Kinetic Energy	454.50392417	Eh
Virial Ratio	2.00573967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.12188	-0.23868	0.88320
y	-0.02617	-0.07834	-0.10450
z	-1.47678	0.57208	-0.90470
μ [Debye]			3.22463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11262778	Eh
Dispersion correction	-0.00609424	Eh
Final Single Point Energy	-457.07214738	Eh
Nuclear Repulsion	291.4200356	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