/6H2O/6Agua-solo/basicity/gas CONF90

Title:	/6H2O/6Agua-solo/basicity/gas CONF90_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498997
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.676811	-0.250644	0.522837
H	-1.477846	-0.827609	0.693827
H	-0.683943	0.121694	-0.451453
H	3.881971	0.171198	2.367440
H	-0.841795	1.588721	-1.941457
H	-1.483121	3.534240	-3.013471
O	1.421150	-1.520434	0.933499
H	2.245316	-1.035291	1.172520
O	-2.687540	-1.806610	1.033330
H	-3.310786	-1.568158	1.724384
H	1.385052	-2.314914	1.471541
H	-3.195972	-2.230488	0.337579
O	-0.735523	0.617956	-1.798248
H	-0.043186	0.321718	-2.394486
O	3.660149	-0.208353	1.515043
H	4.491133	-0.454237	1.101750
O	-0.945207	3.222672	-2.281496
H	-0.979686	3.905709	-1.607519
H	0.197179	-0.775424	0.725529

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	1.043038
O1	H19	1.039392
O1	H2	1.001890
H4	O15	0.959085
H5	O13	0.987009
H6	O17	0.960319
O7	H8	0.985771
O7	H11	0.960203
O9	H10	0.960651
O9	H12	0.960336
O13	H14	0.960514
O15	H16	0.960106
O17	H18	0.960194

Total SCF energy

	Value	Units
Total Energy	-458.05300820	Eh
Nuclear Repulsion	270.88613743	Eh
Electronic Energy	-728.93914563	Eh
One Electron Energy	-1160.99952191	Eh
Two Electron Energy	432.06037628	Eh
Potential Energy	-913.37365659	Eh
Kinetic Energy	455.32064839	Eh
Virial Ratio	2.00600096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08729	-0.26031	-0.17302
y	0.26298	-0.11089	0.15209
z	0.28761	0.10673	0.39434
μ [Debye]			1.16084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0530082	Eh
Dispersion correction	-0.00456524	Eh
Final Single Point Energy	-458.01900786	Eh
Nuclear Repulsion	270.88613743	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.675890	-0.252028	0.522597
H	-1.478077	-0.827388	0.693833
H	-0.683607	0.122441	-0.450851
H	3.882607	0.171544	2.370253
H	-0.846017	1.587219	-1.944605
H	-1.488589	3.535941	-3.009241
O	1.422947	-1.520486	0.932649
H	2.246837	-1.035169	1.173240
O	-2.689588	-1.805024	1.032457
H	-3.312408	-1.566876	1.724247
H	1.387180	-2.315595	1.469102
H	-3.198346	-2.231416	0.337756
O	-0.735797	0.617144	-1.797663
H	-0.043819	0.320697	-2.394190
O	3.660866	-0.207672	1.516828
H	4.491345	-0.452002	1.102367
O	-0.945390	3.222323	-2.282664
H	-0.971404	3.905570	-1.609490
H	0.197684	-0.777476	0.724526

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	1.043019
O1	H19	1.039232
O1	H2	1.001931
H4	O15	0.959848
H5	O13	0.987312
H6	O17	0.959862
O7	H8	0.986008
O7	H11	0.959823
O9	H10	0.960829
O9	H12	0.960861
O13	H14	0.960499
O15	H16	0.959776
O17	H18	0.959514

Total SCF energy

	Value	Units
Total Energy	-458.05301072	Eh
Nuclear Repulsion	270.85825376	Eh
Electronic Energy	-728.91126448	Eh
One Electron Energy	-1160.94633109	Eh
Two Electron Energy	432.03506661	Eh
Potential Energy	-913.37318529	Eh
Kinetic Energy	455.32017457	Eh
Virial Ratio	2.00600201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08486	-0.25943	-0.17457
y	0.26384	-0.11059	0.15325
z	0.28960	0.10617	0.39577
μ [Debye]			1.16644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05301072	Eh
Dispersion correction	-0.00456385	Eh
Final Single Point Energy	-458.0190168	Eh
Nuclear Repulsion	270.85825376	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.675069	-0.254769	0.520908
H	-1.477561	-0.829312	0.692913
H	-0.683300	0.119156	-0.452760
H	3.883218	0.171659	2.374115
H	-0.843989	1.588003	-1.942424
H	-1.497779	3.537899	-3.004707
O	1.425489	-1.520383	0.931754
H	2.248866	-1.034780	1.174172
O	-2.692556	-1.803253	1.032065
H	-3.314846	-1.564139	1.724075
H	1.390476	-2.316959	1.465852
H	-3.201883	-2.231525	0.338689
O	-0.738332	0.617110	-1.797716
H	-0.047802	0.318934	-2.395063
O	3.661601	-0.206495	1.519926
H	4.491807	-0.448564	1.103858
O	-0.946834	3.221767	-2.285153
H	-0.960061	3.906119	-1.612848
H	0.199088	-0.778722	0.723486

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	1.043033
O1	H19	1.039093
O1	H2	1.001838
H4	O15	0.960080
H5	O13	0.987288
H6	O17	0.959811
O7	H8	0.986168
O7	H11	0.959698
O9	H10	0.960884
O9	H12	0.961042
O13	H14	0.960502
O15	H16	0.959662
O17	H18	0.959430

Total SCF energy

	Value	Units
Total Energy	-458.05301639	Eh
Nuclear Repulsion	270.81104036	Eh
Electronic Energy	-728.86405675	Eh
One Electron Energy	-1160.85328830	Eh
Two Electron Energy	431.98923155	Eh
Potential Energy	-913.37300643	Eh
Kinetic Energy	455.31999003	Eh
Virial Ratio	2.00600243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09230	-0.25986	-0.16756
y	0.26457	-0.11027	0.15430
z	0.29591	0.10460	0.40051
μ [Debye]			1.17115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05301639	Eh
Dispersion correction	-0.0045621	Eh
Final Single Point Energy	-458.01902489	Eh
Nuclear Repulsion	270.81104036	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.674074	-0.259377	0.519433
H	-1.476611	-0.833556	0.691024
H	-0.683987	0.117888	-0.453233
H	3.883706	0.171142	2.380279
H	-0.847248	1.586876	-1.943679
H	-1.511593	3.539583	-2.996698
O	1.430074	-1.520165	0.929287
H	2.251581	-1.033000	1.174895
O	-2.697033	-1.801168	1.031881
H	-3.318480	-1.558992	1.723452
H	1.396948	-2.319423	1.459893
H	-3.207523	-2.230079	0.340172
O	-0.741067	0.616400	-1.797340
H	-0.053030	0.316799	-2.396875
O	3.662435	-0.204136	1.525229
H	4.492848	-0.442632	1.107144
O	-0.946949	3.220566	-2.288347
H	-0.940637	3.906506	-1.616603
H	0.201170	-0.781483	0.721215

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	1.043315
O1	H19	1.038924
O1	H2	1.001594
H4	O15	0.959638
H5	O13	0.987174
H6	O17	0.960394
O7	H8	0.986168
O7	H11	0.959924
O9	H10	0.960789
O9	H12	0.960742
O13	H14	0.960520
O15	H16	0.959824
O17	H18	0.960101

Total SCF energy

	Value	Units
Total Energy	-458.05302585	Eh
Nuclear Repulsion	270.73787104	Eh
Electronic Energy	-728.79089690	Eh
One Electron Energy	-1160.70941085	Eh
Two Electron Energy	431.91851395	Eh
Potential Energy	-913.37039192	Eh
Kinetic Energy	455.31736606	Eh
Virial Ratio	2.00600825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09468	-0.25975	-0.16508
y	0.26942	-0.11033	0.15909
z	0.30019	0.10300	0.40319
μ [Debye]			1.17891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05302585	Eh
Dispersion correction	-0.0045595	Eh
Final Single Point Energy	-458.01903695	Eh
Nuclear Repulsion	270.73787104	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.665115	-0.294616	0.506711
H	-1.472029	-0.858388	0.684112
H	-0.687457	0.098522	-0.461676
H	3.886232	0.165270	2.432479
H	-0.869448	1.579711	-1.948724
H	-1.625002	3.548800	-2.927697
O	1.465776	-1.518691	0.908927
H	2.271571	-1.017989	1.179806
O	-2.729995	-1.784831	1.030078
H	-3.345368	-1.517764	1.717687
H	1.450288	-2.339979	1.409816
H	-3.249529	-2.217782	0.349951
O	-0.764895	0.610752	-1.795477
H	-0.101088	0.299144	-2.417076
O	3.667880	-0.182944	1.567510
H	4.500363	-0.391522	1.134340
O	-0.946534	3.211276	-2.312927
H	-0.779378	3.911820	-1.650664
H	0.214236	-0.809028	0.703855

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	1.045385
O1	H19	1.037663
O1	H2	1.000210
H4	O15	0.957654
H5	O13	0.986558
H6	O17	0.975799
O7	H8	0.986602
O7	H11	0.962104
O9	H10	0.960633
O9	H12	0.959132
O13	H14	0.961314
O15	H16	0.961337
O17	H18	0.978415

Total SCF energy

	Value	Units
Total Energy	-458.05249111	Eh
Nuclear Repulsion	270.01745590	Eh
Electronic Energy	-728.06994700	Eh
One Electron Energy	-1159.33460540	Eh
Two Electron Energy	431.26465839	Eh
Potential Energy	-913.30032556	Eh
Kinetic Energy	455.24783446	Eh
Virial Ratio	2.00616072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.11103	-0.25887	-0.14783
y	0.29861	-0.11032	0.18829
z	0.34012	0.09024	0.43036
μ [Debye]			1.25174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05249111	Eh
Dispersion correction	-0.0045382	Eh
Final Single Point Energy	-458.01841948	Eh
Nuclear Repulsion	270.0174559	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.670608	-0.272912	0.514614
H	-1.474961	-0.842740	0.689052
H	-0.685448	0.110063	-0.456575
H	3.884414	0.168277	2.400555
H	-0.856081	1.584170	-1.945402
H	-1.551860	3.541903	-2.970991
O	1.443868	-1.519673	0.921023
H	2.259002	-1.026953	1.176299
O	-2.709328	-1.795052	1.031557
H	-3.328453	-1.542582	1.721271
H	1.417994	-2.327550	1.440100
H	-3.223447	-2.224562	0.344006
O	-0.750429	0.614275	-1.796662
H	-0.072480	0.310096	-2.405562
O	3.664315	-0.195560	1.541415
H	4.495766	-0.422524	1.117878
O	-0.945621	3.217309	-2.296839
H	-0.882058	3.908416	-1.629089
H	0.205935	-0.792646	0.714439

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	1.044078
O1	H19	1.038451
O1	H2	1.001058
H4	O15	0.958615
H5	O13	0.986905
H6	O17	0.962999
O7	H8	0.986094
O7	H11	0.960612
O9	H10	0.960605
O9	H12	0.959960
O13	H14	0.960676
O15	H16	0.960316
O17	H18	0.963099

Total SCF energy

	Value	Units
Total Energy	-458.05302840	Eh
Nuclear Repulsion	270.51406908	Eh
Electronic Energy	-728.56709748	Eh
One Electron Energy	-1160.27558485	Eh
Two Electron Energy	431.70848737	Eh
Potential Energy	-913.36034968	Eh
Kinetic Energy	455.30732128	Eh
Virial Ratio	2.00603045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09777	-0.25982	-0.16204
y	0.27917	-0.11017	0.16901
z	0.31330	0.09888	0.41218
μ [Debye]			1.20491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0530284	Eh
Dispersion correction	-0.00455185	Eh
Final Single Point Energy	-458.01903807	Eh
Nuclear Repulsion	270.51406908	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.671041	-0.272015	0.514883
H	-1.473776	-0.844694	0.687739
H	-0.685980	0.111987	-0.455747
H	3.883061	0.167517	2.400327
H	-0.854705	1.584279	-1.944750
H	-1.547805	3.540858	-2.971758
O	1.442617	-1.520126	0.920886
H	2.258635	-1.028549	1.175364
O	-2.707772	-1.795978	1.032625
H	-3.326993	-1.542494	1.721939
H	1.415960	-2.327361	1.440438
H	-3.222261	-2.224100	0.344192
O	-0.750381	0.614018	-1.796869
H	-0.072651	0.309633	-2.405775
O	3.663407	-0.194834	1.540107
H	4.495127	-0.422624	1.117922
O	-0.945451	3.217609	-2.295422
H	-0.886218	3.908589	-1.629312
H	0.206750	-0.789957	0.714302

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	1.043936
O1	H19	1.038532
O1	H2	1.001111
H4	O15	0.958918
H5	O13	0.986995
H6	O17	0.961640
O7	H8	0.986049
O7	H11	0.960351
O9	H10	0.960647
O9	H12	0.960170
O13	H14	0.960591
O15	H16	0.960149
O17	H18	0.961595

Total SCF energy

	Value	Units
Total Energy	-458.05303449	Eh
Nuclear Repulsion	270.55063818	Eh
Electronic Energy	-728.60367267	Eh
One Electron Energy	-1160.34317523	Eh
Two Electron Energy	431.73950256	Eh
Potential Energy	-913.36597429	Eh
Kinetic Energy	455.31293980	Eh
Virial Ratio	2.00601805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09991	-0.26050	-0.16058
y	0.27843	-0.11058	0.16784
z	0.31043	0.09964	0.41007
μ [Debye]			1.19792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05303449	Eh
Dispersion correction	-0.00455294	Eh
Final Single Point Energy	-458.0190538	Eh
Nuclear Repulsion	270.55063818	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.670698	-0.270197	0.515025
H	-1.474466	-0.841137	0.690472
H	-0.685179	0.110144	-0.456672
H	3.880617	0.165998	2.400397
H	-0.853778	1.584223	-1.943587
H	-1.541007	3.539333	-2.972920
O	1.441228	-1.520937	0.920021
H	2.257016	-1.028720	1.173739
O	-2.704581	-1.796696	1.033574
H	-3.324032	-1.543277	1.722721
H	1.414806	-2.327035	1.440816
H	-3.219256	-2.222697	0.343635
O	-0.750765	0.613427	-1.797713
H	-0.074092	0.309311	-2.407773
O	3.661880	-0.193651	1.538461
H	4.494209	-0.422210	1.118249
O	-0.944497	3.218041	-2.292807
H	-0.892224	3.908980	-1.628881
H	0.205341	-0.791138	0.714334

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	1.043582
O1	H19	1.038532
O1	H2	1.001398
H4	O15	0.959232
H5	O13	0.987084
H6	O17	0.960003
O7	H8	0.985982
O7	H11	0.960062
O9	H10	0.960658
O9	H12	0.960408
O13	H14	0.960493
O15	H16	0.959994
O17	H18	0.959649

Total SCF energy

	Value	Units
Total Energy	-458.05303506	Eh
Nuclear Repulsion	270.61524061	Eh
Electronic Energy	-728.66827567	Eh
One Electron Energy	-1160.46567683	Eh
Two Electron Energy	431.79740115	Eh
Potential Energy	-913.37359990	Eh
Kinetic Energy	455.32056484	Eh
Virial Ratio	2.00600120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09681	-0.26129	-0.16449
y	0.27500	-0.11125	0.16375
z	0.30951	0.10084	0.41035
μ [Debye]			1.19831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05303506	Eh
Dispersion correction	-0.00455464	Eh
Final Single Point Energy	-458.01906437	Eh
Nuclear Repulsion	270.61524061	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.670484	-0.269589	0.514836
H	-1.473791	-0.841284	0.690895
H	-0.685433	0.110097	-0.456917
H	3.878240	0.165018	2.402619
H	-0.852710	1.584007	-1.942994
H	-1.540816	3.538762	-2.971596
O	1.440713	-1.521605	0.918694
H	2.256838	-1.030214	1.172845
O	-2.702861	-1.796818	1.034549
H	-3.322135	-1.542484	1.723704
H	1.414122	-2.328249	1.438324
H	-3.218103	-2.222086	0.344153
O	-0.752177	0.612689	-1.798398
H	-0.077184	0.307451	-2.409799
O	3.660319	-0.192390	1.539056
H	4.493178	-0.418762	1.118962
O	-0.943744	3.217783	-2.292085
H	-0.889363	3.909671	-1.629456
H	0.205914	-0.790230	0.713698

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	1.043403
O1	H19	1.038598
O1	H2	1.001566
H4	O15	0.959672
H5	O13	0.987154
H6	O17	0.959822
O7	H8	0.985960
O7	H11	0.959894
O9	H10	0.960792
O9	H12	0.960715
O13	H14	0.960519
O15	H16	0.959884
O17	H18	0.959554

Total SCF energy

	Value	Units
Total Energy	-458.05303950	Eh
Nuclear Repulsion	270.63797019	Eh
Electronic Energy	-728.69100969	Eh
One Electron Energy	-1160.51096184	Eh
Two Electron Energy	431.81995215	Eh
Potential Energy	-913.37271377	Eh
Kinetic Energy	455.31967427	Eh
Virial Ratio	2.00600318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09891	-0.26203	-0.16313
y	0.27479	-0.11207	0.16272
z	0.30927	0.10132	0.41059
μ [Debye]			1.19673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0530395	Eh
Dispersion correction	-0.00455531	Eh
Final Single Point Energy	-458.01906744	Eh
Nuclear Repulsion	270.63797019	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF90_orca
O	-0.670484	-0.269589	0.514836
H	-1.473791	-0.841284	0.690895
H	-0.685433	0.110097	-0.456917
H	3.878240	0.165018	2.402619
H	-0.852710	1.584007	-1.942994
H	-1.540816	3.538762	-2.971596
O	1.440713	-1.521605	0.918694
H	2.256838	-1.030214	1.172845
O	-2.702861	-1.796818	1.034549
H	-3.322135	-1.542484	1.723704
H	1.414122	-2.328249	1.438324
H	-3.218103	-2.222086	0.344153
O	-0.752177	0.612689	-1.798398
H	-0.077184	0.307451	-2.409799
O	3.660319	-0.192390	1.539056
H	4.493178	-0.418762	1.118962
O	-0.943744	3.217783	-2.292085
H	-0.889363	3.909671	-1.629456
H	0.205914	-0.790230	0.713698

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	1.043403
O1	H19	1.038598
O1	H2	1.001566
H4	O15	0.959672
H5	O13	0.987154
H6	O17	0.959822
O7	H8	0.985960
O7	H11	0.959894
O9	H10	0.960792
O9	H12	0.960715
O13	H14	0.960519
O15	H16	0.959884
O17	H18	0.959554

Total SCF energy

	Value	Units
Total Energy	-458.05303235	Eh
Nuclear Repulsion	270.63797019	Eh
Electronic Energy	-728.69100254	Eh
One Electron Energy	-1160.51052223	Eh
Two Electron Energy	431.81951969	Eh
Potential Energy	-913.37225879	Eh
Kinetic Energy	455.31922644	Eh
Virial Ratio	2.00600415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09891	-0.26206	-0.16315
y	0.27479	-0.11208	0.16271
z	0.30927	0.10134	0.41061
μ [Debye]			1.19678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05303235	Eh
Dispersion correction	-0.00455531	Eh
Final Single Point Energy	-458.01906029	Eh
Nuclear Repulsion	270.63797019	Eh

Report data

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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