/9H2O/9Agua-solo/basicity/gas CONF5

Title:	/9H2O/9Agua-solo/basicity/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497604
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.925820	-1.218562	-0.814721
H	-2.317472	-0.394914	-0.456218
H	-2.627138	-1.692175	-1.270368
H	1.839800	0.960082	0.245466
H	1.198620	-2.489627	0.760770
H	-1.066955	-1.983321	0.513208
O	-2.516642	1.203449	0.312398
H	-1.957583	1.817516	-0.201425
O	1.254741	1.640538	0.742687
H	0.599001	1.139473	1.407849
H	-3.369271	1.628472	0.437979
H	0.677357	2.095688	0.058062
O	2.088549	-2.440890	0.368864
H	2.688273	-2.911742	0.951838
O	2.503011	-0.092041	-0.613212
H	2.432311	-1.014953	-0.229554
O	-0.508823	-2.155666	1.303491
H	-0.950126	-2.835077	1.820774
O	-0.397483	0.475361	2.168192
H	-1.268280	0.782168	1.870716
H	-0.400290	-0.494159	2.036210
O	0.056900	0.245328	-2.403184
H	0.946472	-0.048488	-2.170827
H	-0.550819	-0.429829	-2.065595
O	-0.440799	2.394825	-1.080674
H	-0.405029	3.218839	-1.575505
H	-0.267477	1.635526	-1.718568
H	3.422025	0.057459	-0.851882

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	0.979955
O1	H3	0.961130
H4	O9	1.025935
H5	O13	0.973622
H6	O17	0.982732
O7	H11	0.960933
O7	H8	0.976545
O9	H10	1.059954
O9	H12	1.004612
O13	H14	0.959807
O15	H28	0.961197
O15	H16	1.001977
O17	H18	0.961212
O19	H20	0.970005
O19	H21	0.978466
O22	H23	0.965223
O22	H24	0.969085
O25	H26	0.961840
O25	H27	1.006720

Total SCF energy

	Value	Units
Total Energy	-686.94154144	Eh
Nuclear Repulsion	634.33500909	Eh
Electronic Energy	-1321.27655053	Eh
One Electron Energy	-2197.22676468	Eh
Two Electron Energy	875.95021415	Eh
Potential Energy	-1369.61565201	Eh
Kinetic Energy	682.67411057	Eh
Virial Ratio	2.00625105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33717	0.44384	-0.89333
y	-0.88476	0.48035	-0.40441
z	-0.33333	0.29778	-0.03556
μ [Debye]			2.49414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94154144	Eh
Dispersion correction	-0.01113543	Eh
Final Single Point Energy	-686.86998541	Eh
Nuclear Repulsion	634.33500909	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.927487	-1.219664	-0.814277
H	-2.318372	-0.393824	-0.458957
H	-2.628539	-1.692956	-1.270386
H	1.839974	0.958435	0.249442
H	1.199293	-2.489866	0.761408
H	-1.066430	-1.983102	0.512226
O	-2.515153	1.204379	0.315117
H	-1.960486	1.815075	-0.207694
O	1.255121	1.641174	0.744235
H	0.598133	1.142651	1.409098
H	-3.368838	1.627668	0.438662
H	0.679803	2.095485	0.057100
O	2.089415	-2.441398	0.367999
H	2.689448	-2.912198	0.949550
O	2.504235	-0.091968	-0.611168
H	2.433632	-1.017018	-0.232528
O	-0.509050	-2.154725	1.303294
H	-0.950357	-2.834481	1.820250
O	-0.397182	0.476528	2.168691
H	-1.268221	0.783641	1.872222
H	-0.399941	-0.493021	2.035529
O	0.056057	0.245264	-2.403359
H	0.945586	-0.049001	-2.170934
H	-0.551977	-0.429371	-2.066129
O	-0.439910	2.394866	-1.079744
H	-0.404467	3.218310	-1.575797
H	-0.270784	1.634163	-1.717188
H	3.423548	0.058229	-0.849892

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	0.980334
O1	H3	0.960997
H4	O9	1.026161
H5	O13	0.974391
H6	O17	0.982810
O7	H11	0.960841
O7	H8	0.976697
O9	H10	1.059340
O9	H12	1.004761
O13	H14	0.959111
O15	H28	0.961605
O15	H16	1.002033
O17	H18	0.961282
O19	H20	0.970011
O19	H21	0.978655
O22	H23	0.965337
O22	H24	0.968794
O25	H26	0.961969
O25	H27	1.006781

Total SCF energy

	Value	Units
Total Energy	-686.94150814	Eh
Nuclear Repulsion	634.25370139	Eh
Electronic Energy	-1321.19520953	Eh
One Electron Energy	-2197.06722168	Eh
Two Electron Energy	875.87201215	Eh
Potential Energy	-1369.61300184	Eh
Kinetic Energy	682.67149370	Eh
Virial Ratio	2.00625486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34339	0.44479	-0.89859
y	-0.89021	0.48165	-0.40856
z	-0.35121	0.30067	-0.05054
μ [Debye]			2.51233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94150814	Eh
Dispersion correction	-0.01113179	Eh
Final Single Point Energy	-686.86998302	Eh
Nuclear Repulsion	634.25370139	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.927930	-1.219979	-0.815576
H	-2.319883	-0.395965	-0.457216
H	-2.629171	-1.694087	-1.270515
H	1.840333	0.960052	0.248933
H	1.199764	-2.490261	0.760916
H	-1.066769	-1.982277	0.511949
O	-2.516222	1.203688	0.313290
H	-1.959198	1.816918	-0.203885
O	1.254814	1.641730	0.744514
H	0.598679	1.141731	1.408808
H	-3.369085	1.628094	0.438494
H	0.678836	2.095872	0.057739
O	2.089686	-2.442125	0.366675
H	2.689993	-2.913315	0.947469
O	2.504241	-0.092044	-0.610435
H	2.434227	-1.016255	-0.229634
O	-0.508716	-2.154125	1.302527
H	-0.949983	-2.833610	1.819906
O	-0.397218	0.477230	2.169058
H	-1.267919	0.785031	1.872258
H	-0.400696	-0.492338	2.035841
O	0.055374	0.244512	-2.403759
H	0.944962	-0.049738	-2.171495
H	-0.552595	-0.429994	-2.066401
O	-0.440311	2.394133	-1.080458
H	-0.404508	3.217905	-1.575978
H	-0.267402	1.634175	-1.717629
H	3.423745	0.058311	-0.848626

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	0.980331
O1	H3	0.960982
H4	O9	1.026215
H5	O13	0.974528
H6	O17	0.982837
O7	H11	0.960818
O7	H8	0.976625
O9	H10	1.059150
O9	H12	1.004816
O13	H14	0.959015
O15	H28	0.961680
O15	H16	1.002037
O17	H18	0.961300
O19	H20	0.970027
O19	H21	0.978683
O22	H23	0.965348
O22	H24	0.968708
O25	H26	0.961989
O25	H27	1.006688

Total SCF energy

	Value	Units
Total Energy	-686.94149343	Eh
Nuclear Repulsion	634.21147392	Eh
Electronic Energy	-1321.15296735	Eh
One Electron Energy	-2196.98402096	Eh
Two Electron Energy	875.83105361	Eh
Potential Energy	-1369.61366331	Eh
Kinetic Energy	682.67216988	Eh
Virial Ratio	2.00625384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33740	0.44352	-0.89388
y	-0.88651	0.48051	-0.40600
z	-0.33847	0.29847	-0.03999
μ [Debye]			2.49750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94149343	Eh
Dispersion correction	-0.01112985	Eh
Final Single Point Energy	-686.86998806	Eh
Nuclear Repulsion	634.21147392	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.928597	-1.220377	-0.815472
H	-2.320227	-0.396059	-0.458000
H	-2.629893	-1.694647	-1.270339
H	1.840477	0.960810	0.249155
H	1.199923	-2.490642	0.759378
H	-1.066265	-1.981855	0.511557
O	-2.516728	1.203425	0.313147
H	-1.958420	1.816629	-0.202640
O	1.255120	1.642360	0.744841
H	0.599126	1.142270	1.409471
H	-3.369278	1.628670	0.438099
H	0.678658	2.096294	0.058437
O	2.089563	-2.442511	0.365461
H	2.689954	-2.914779	0.945930
O	2.504334	-0.091475	-0.609729
H	2.433856	-1.015559	-0.228530
O	-0.508111	-2.153352	1.302111
H	-0.949407	-2.832611	1.819690
O	-0.397402	0.477677	2.169622
H	-1.268042	0.785268	1.872490
H	-0.400602	-0.491744	2.036128
O	0.055620	0.243958	-2.403492
H	0.944898	-0.050682	-2.170961
H	-0.552887	-0.430786	-2.067067
O	-0.439443	2.393820	-1.080725
H	-0.403738	3.217212	-1.576727
H	-0.269310	1.633299	-1.718005
H	3.423871	0.058655	-0.847060

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	0.980133
O1	H3	0.961068
H4	O9	1.026089
H5	O13	0.974139
H6	O17	0.982814
O7	H11	0.960879
O7	H8	0.976608
O9	H10	1.059316
O9	H12	1.004746
O13	H14	0.959401
O15	H28	0.961464
O15	H16	1.002103
O17	H18	0.961261
O19	H20	0.970007
O19	H21	0.978574
O22	H23	0.965245
O22	H24	0.968887
O25	H26	0.961908
O25	H27	1.006709

Total SCF energy

	Value	Units
Total Energy	-686.94149079	Eh
Nuclear Repulsion	634.19239972	Eh
Electronic Energy	-1321.13389052	Eh
One Electron Energy	-2196.94579410	Eh
Two Electron Energy	875.81190358	Eh
Potential Energy	-1369.61421023	Eh
Kinetic Energy	682.67271943	Eh
Virial Ratio	2.00625303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33904	0.44401	-0.89503
y	-0.88782	0.48061	-0.40720
z	-0.33828	0.29823	-0.04006
μ [Debye]			2.50143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94149079	Eh
Dispersion correction	-0.01112905	Eh
Final Single Point Energy	-686.86999983	Eh
Nuclear Repulsion	634.19239972	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.929536	-1.220535	-0.815608
H	-2.321111	-0.396515	-0.457696
H	-2.630980	-1.695013	-1.270125
H	1.840562	0.961135	0.250648
H	1.200260	-2.490874	0.757980
H	-1.066016	-1.981064	0.511072
O	-2.516504	1.203663	0.314044
H	-1.959579	1.815566	-0.204728
O	1.255203	1.643289	0.745371
H	0.598985	1.143935	1.410377
H	-3.369420	1.628435	0.438420
H	0.678850	2.096401	0.058346
O	2.089615	-2.443329	0.363862
H	2.690118	-2.915872	0.944285
O	2.504807	-0.090838	-0.607983
H	2.433874	-1.015820	-0.228913
O	-0.507626	-2.152397	1.301485
H	-0.948885	-2.831570	1.819171
O	-0.397591	0.478344	2.170256
H	-1.268407	0.785677	1.873427
H	-0.400407	-0.490936	2.036150
O	0.055174	0.243049	-2.403580
H	0.944509	-0.051995	-2.172022
H	-0.553373	-0.431415	-2.066485
O	-0.439414	2.393055	-1.080887
H	-0.403547	3.216599	-1.576564
H	-0.266708	1.633031	-1.718076
H	3.424195	0.059253	-0.845458

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	0.980021
O1	H3	0.961113
H4	O9	1.026026
H5	O13	0.973931
H6	O17	0.982806
O7	H11	0.960920
O7	H8	0.976583
O9	H10	1.059344
O9	H12	1.004737
O13	H14	0.959579
O15	H28	0.961351
O15	H16	1.002156
O17	H18	0.961241
O19	H20	0.969990
O19	H21	0.978517
O22	H23	0.965187
O22	H24	0.968950
O25	H26	0.961877
O25	H27	1.006714

Total SCF energy

	Value	Units
Total Energy	-686.94145414	Eh
Nuclear Repulsion	634.16172417	Eh
Electronic Energy	-1321.10317831	Eh
One Electron Energy	-2196.88540625	Eh
Two Electron Energy	875.78222794	Eh
Potential Energy	-1369.61405644	Eh
Kinetic Energy	682.67260230	Eh
Virial Ratio	2.00625315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33845	0.44392	-0.89453
y	-0.88982	0.48088	-0.40894
z	-0.34136	0.29802	-0.04334
μ [Debye]			2.50246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94145414	Eh
Dispersion correction	-0.01112739	Eh
Final Single Point Energy	-686.86998158	Eh
Nuclear Repulsion	634.16172417	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.929867	-1.220936	-0.815966
H	-2.321562	-0.396732	-0.458240
H	-2.631217	-1.695473	-1.270389
H	1.840804	0.961219	0.251162
H	1.200428	-2.491221	0.757607
H	-1.066278	-1.980587	0.511099
O	-2.516807	1.203425	0.313146
H	-1.959446	1.816504	-0.203710
O	1.255232	1.643469	0.745736
H	0.598878	1.144087	1.410214
H	-3.369336	1.628456	0.438803
H	0.679318	2.096517	0.058203
O	2.089985	-2.443762	0.363118
H	2.690319	-2.915989	0.943364
O	2.504948	-0.090962	-0.607464
H	2.434627	-1.015921	-0.228392
O	-0.507657	-2.152017	1.301350
H	-0.948748	-2.831379	1.818990
O	-0.397634	0.478922	2.170285
H	-1.268378	0.786383	1.873376
H	-0.400648	-0.490467	2.036376
O	0.054953	0.242579	-2.403637
H	0.944396	-0.051799	-2.171323
H	-0.553333	-0.431917	-2.066588
O	-0.439264	2.392911	-1.080649
H	-0.403327	3.216167	-1.576934
H	-0.267727	1.632271	-1.717450
H	3.424386	0.059516	-0.845319

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	0.980156
O1	H3	0.961029
H4	O9	1.026140
H5	O13	0.974262
H6	O17	0.982824
O7	H11	0.960857
O7	H8	0.976554
O9	H10	1.059110
O9	H12	1.004804
O13	H14	0.959210
O15	H28	0.961553
O15	H16	1.002093
O17	H18	0.961273
O19	H20	0.969991
O19	H21	0.978599
O22	H23	0.965265
O22	H24	0.968792
O25	H26	0.961946
O25	H27	1.006734

Total SCF energy

	Value	Units
Total Energy	-686.94145152	Eh
Nuclear Repulsion	634.14014768	Eh
Electronic Energy	-1321.08159919	Eh
One Electron Energy	-2196.84200618	Eh
Two Electron Energy	875.76040698	Eh
Potential Energy	-1369.61385625	Eh
Kinetic Energy	682.67240473	Eh
Virial Ratio	2.00625343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33784	0.44394	-0.89390
y	-0.88808	0.48122	-0.40686
z	-0.33868	0.29798	-0.04071
μ [Debye]			2.49854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94145152	Eh
Dispersion correction	-0.01112659	Eh
Final Single Point Energy	-686.86998708	Eh
Nuclear Repulsion	634.14014768	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.930269	-1.220971	-0.816002
H	-2.322055	-0.396934	-0.457987
H	-2.631648	-1.695674	-1.270199
H	1.840906	0.961984	0.251087
H	1.200511	-2.491586	0.756695
H	-1.066109	-1.980311	0.510730
O	-2.517171	1.203551	0.313837
H	-1.959319	1.815625	-0.203687
O	1.255280	1.643958	0.746069
H	0.599354	1.144213	1.410588
H	-3.369904	1.628721	0.437521
H	0.678847	2.096821	0.058826
O	2.089973	-2.443933	0.361981
H	2.690280	-2.917138	0.941440
O	2.505193	-0.090532	-0.607035
H	2.434603	-1.015253	-0.227465
O	-0.507385	-2.151513	1.300968
H	-0.948616	-2.830529	1.818952
O	-0.397514	0.479406	2.170755
H	-1.268170	0.786924	1.873626
H	-0.400459	-0.489921	2.036411
O	0.055055	0.242026	-2.403196
H	0.944220	-0.053273	-2.171026
H	-0.553883	-0.432295	-2.066989
O	-0.439014	2.392476	-1.080728
H	-0.403150	3.215706	-1.577067
H	-0.267428	1.631836	-1.717454
H	3.424918	0.059872	-0.843881

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	0.980157
O1	H3	0.961026
H4	O9	1.026184
H5	O13	0.974275
H6	O17	0.982832
O7	H11	0.960844
O7	H8	0.976557
O9	H10	1.059042
O9	H12	1.004820
O13	H14	0.959200
O15	H28	0.961567
O15	H16	1.002080
O17	H18	0.961278
O19	H20	0.969997
O19	H21	0.978597
O22	H23	0.965256
O22	H24	0.968788
O25	H26	0.961949
O25	H27	1.006695

Total SCF energy

	Value	Units
Total Energy	-686.94144788	Eh
Nuclear Repulsion	634.12845559	Eh
Electronic Energy	-1321.06990347	Eh
One Electron Energy	-2196.81877774	Eh
Two Electron Energy	875.74887427	Eh
Potential Energy	-1369.61391487	Eh
Kinetic Energy	682.67246699	Eh
Virial Ratio	2.00625334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33851	0.44404	-0.89446
y	-0.89025	0.48137	-0.40888
z	-0.34056	0.29765	-0.04291
μ [Debye]			2.50221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94144788	Eh
Dispersion correction	-0.01112608	Eh
Final Single Point Energy	-686.86999027	Eh
Nuclear Repulsion	634.12845559	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF5_orca
O	-1.930269	-1.220971	-0.816002
H	-2.322055	-0.396934	-0.457987
H	-2.631648	-1.695674	-1.270199
H	1.840906	0.961984	0.251087
H	1.200511	-2.491586	0.756695
H	-1.066109	-1.980311	0.510730
O	-2.517171	1.203551	0.313837
H	-1.959319	1.815625	-0.203687
O	1.255280	1.643958	0.746069
H	0.599354	1.144213	1.410588
H	-3.369904	1.628721	0.437521
H	0.678847	2.096821	0.058826
O	2.089973	-2.443933	0.361981
H	2.690280	-2.917138	0.941440
O	2.505193	-0.090532	-0.607035
H	2.434603	-1.015253	-0.227465
O	-0.507385	-2.151513	1.300968
H	-0.948616	-2.830529	1.818952
O	-0.397514	0.479406	2.170755
H	-1.268170	0.786924	1.873626
H	-0.400459	-0.489921	2.036411
O	0.055055	0.242026	-2.403196
H	0.944220	-0.053273	-2.171026
H	-0.553883	-0.432295	-2.066989
O	-0.439014	2.392476	-1.080728
H	-0.403150	3.215706	-1.577067
H	-0.267428	1.631836	-1.717454
H	3.424918	0.059872	-0.843881

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	0.980157
O1	H3	0.961026
H4	O9	1.026184
H5	O13	0.974275
H6	O17	0.982832
O7	H11	0.960844
O7	H8	0.976557
O9	H10	1.059042
O9	H12	1.004820
O13	H14	0.959200
O15	H28	0.961567
O15	H16	1.002080
O17	H18	0.961278
O19	H20	0.969997
O19	H21	0.978597
O22	H23	0.965256
O22	H24	0.968788
O25	H26	0.961949
O25	H27	1.006695

Total SCF energy

	Value	Units
Total Energy	-686.94144841	Eh
Nuclear Repulsion	634.12845559	Eh
Electronic Energy	-1321.06990400	Eh
One Electron Energy	-2196.81879818	Eh
Two Electron Energy	875.74889418	Eh
Potential Energy	-1369.61400297	Eh
Kinetic Energy	682.67255456	Eh
Virial Ratio	2.00625321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33851	0.44410	-0.89441
y	-0.89025	0.48142	-0.40884
z	-0.34056	0.29766	-0.04290
μ [Debye]			2.50203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94144841	Eh
Dispersion correction	-0.01112608	Eh
Final Single Point Energy	-686.8699908	Eh
Nuclear Repulsion	634.12845559	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