/9H2O/9Agua-solo/basicity/gas CONF22

Title:	/9H2O/9Agua-solo/basicity/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497578
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 CONF22_orca
O	-2.315086	-1.278774	-0.571266
H	-2.550371	-0.358812	-0.273141
H	-3.137326	-1.732807	-0.775662
H	2.117469	1.166289	0.548553
H	2.018356	-2.761592	-0.893810
H	-0.649017	-2.738796	1.689897
O	-2.636469	1.189542	0.248276
H	-2.305718	1.286466	1.146852
O	1.312577	1.793697	0.737637
H	0.712454	1.353071	1.421524
H	-2.071897	1.752437	-0.296866
H	0.754538	1.941166	-0.120426
O	1.655774	-1.906090	-0.647949
H	0.979576	-2.067780	0.041687
O	3.124798	0.143153	0.319728
H	3.948073	0.361198	-0.124738
O	-0.450047	-1.967658	1.151103
H	-1.219427	-1.838265	0.534555
O	-0.318782	0.535930	2.281850
H	-0.212293	0.567063	3.236803
H	-0.348884	-0.408230	2.015231
O	-0.211067	-0.365444	-2.314481
H	0.513785	-0.924586	-2.000186
H	-1.021554	-0.793707	-1.997712
O	-0.165829	1.981079	-1.274215
H	-0.045070	2.682073	-1.921891
H	-0.164964	1.097276	-1.760644
H	2.750010	-0.669453	-0.084427

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	0.961250
O1	H2	0.995273
H4	O9	1.037904
H5	O13	0.961144
H6	O17	0.961531
O7	H8	0.962408
O7	H11	0.965801
O9	H10	1.010940
O9	H12	1.034131
O13	H14	0.979278
O15	H16	0.960664
O15	H28	0.981904
O17	H18	0.994394
O19	H20	0.961376
O19	H21	0.981545
O22	H24	0.969866
O22	H23	0.967901
O25	H26	0.962008
O25	H27	1.008822

Total SCF energy

	Value	Units
Total Energy	-686.94019680	Eh
Nuclear Repulsion	634.20026251	Eh
Electronic Energy	-1321.14045931	Eh
One Electron Energy	-2197.00642233	Eh
Two Electron Energy	875.86596303	Eh
Potential Energy	-1369.62120162	Eh
Kinetic Energy	682.68100482	Eh
Virial Ratio	2.00623892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06325	0.52988	0.59313
y	-1.94545	0.69791	-1.24754
z	0.44003	0.21215	0.65217
μ [Debye]			3.88278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9401968	Eh
Dispersion correction	-0.01107371	Eh
Final Single Point Energy	-686.87109778	Eh
Nuclear Repulsion	634.20026251	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.315902	-1.280112	-0.567781
H	-2.549667	-0.356747	-0.277209
H	-3.137386	-1.733148	-0.775954
H	2.113247	1.165577	0.545868
H	2.017551	-2.761713	-0.898320
H	-0.642494	-2.738003	1.688937
O	-2.634869	1.189406	0.244326
H	-2.309346	1.287658	1.144571
O	1.310414	1.794191	0.738621
H	0.711923	1.353034	1.423846
H	-2.064005	1.747851	-0.298309
H	0.751299	1.944947	-0.117813
O	1.656402	-1.906677	-0.649624
H	0.980077	-2.068475	0.039432
O	3.121496	0.141429	0.321988
H	3.947102	0.358249	-0.117737
O	-0.447252	-1.966272	1.149545
H	-1.220657	-1.834314	0.538878
O	-0.315279	0.535741	2.284750
H	-0.208245	0.564954	3.239468
H	-0.347913	-0.407521	2.015427
O	-0.211810	-0.365143	-2.313752
H	0.512670	-0.924711	-1.999282
H	-1.022009	-0.792887	-1.995903
O	-0.164960	1.982678	-1.276629
H	-0.044572	2.681915	-1.925875
H	-0.170056	1.097288	-1.761655
H	2.747843	-0.670748	-0.083511

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	0.960944
O1	H2	0.995832
H4	O9	1.037714
H5	O13	0.960919
H6	O17	0.961578
O7	H8	0.962320
O7	H11	0.965505
O9	H10	1.011110
O9	H12	1.033836
O13	H14	0.978975
O15	H16	0.960205
O15	H28	0.981671
O17	H18	0.994225
O19	H20	0.961143
O19	H21	0.981500
O22	H24	0.969750
O22	H23	0.967925
O25	H27	1.009550
O25	H26	0.961741

Total SCF energy

	Value	Units
Total Energy	-686.94020493	Eh
Nuclear Repulsion	634.26847496	Eh
Electronic Energy	-1321.20867989	Eh
One Electron Energy	-2197.13431200	Eh
Two Electron Energy	875.92563211	Eh
Potential Energy	-1369.62473397	Eh
Kinetic Energy	682.68452904	Eh
Virial Ratio	2.00623374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05714	0.52995	0.58710
y	-1.94495	0.69678	-1.24817
z	0.43808	0.21414	0.65222
μ [Debye]			3.87823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94020493	Eh
Dispersion correction	-0.01107662	Eh
Final Single Point Energy	-686.87111484	Eh
Nuclear Repulsion	634.26847496	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.317001	-1.280246	-0.563727
H	-2.550570	-0.357146	-0.270284
H	-3.137104	-1.733674	-0.775099
H	2.107974	1.166177	0.549503
H	2.015754	-2.761780	-0.905700
H	-0.633512	-2.735937	1.686881
O	-2.629951	1.190684	0.234694
H	-2.317025	1.294192	1.138897
O	1.305855	1.795844	0.740260
H	0.707768	1.355380	1.427028
H	-2.048675	1.742731	-0.303458
H	0.749494	1.945678	-0.117222
O	1.655742	-1.907447	-0.653801
H	0.979915	-2.069033	0.035467
O	3.114646	0.138958	0.325416
H	3.944749	0.353848	-0.105878
O	-0.443934	-1.962633	1.147671
H	-1.217396	-1.834050	0.536544
O	-0.310915	0.535474	2.289182
H	-0.201390	0.562763	3.243457
H	-0.341638	-0.406779	2.016460
O	-0.214700	-0.364784	-2.313071
H	0.510088	-0.924811	-1.999724
H	-1.023814	-0.792897	-1.993384
O	-0.167409	1.982765	-1.278767
H	-0.048854	2.681290	-1.928835
H	-0.166974	1.095904	-1.762722
H	2.742479	-0.672022	-0.083438

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	0.960648
O1	H2	0.996382
H4	O9	1.037431
H5	O13	0.960701
H6	O17	0.961606
O7	H8	0.962403
O7	H11	0.965528
O9	H10	1.011616
O9	H12	1.033084
O13	H14	0.978745
O15	H16	0.959825
O15	H28	0.981508
O17	H18	0.994109
O19	H20	0.960927
O19	H21	0.981408
O22	H24	0.969611
O22	H23	0.968057
O25	H26	0.961551
O25	H27	1.010314

Total SCF energy

	Value	Units
Total Energy	-686.94028502	Eh
Nuclear Repulsion	634.51645565	Eh
Electronic Energy	-1321.45674066	Eh
One Electron Energy	-2197.62774482	Eh
Two Electron Energy	876.17100415	Eh
Potential Energy	-1369.62848030	Eh
Kinetic Energy	682.68819528	Eh
Virial Ratio	2.00622845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07235	0.52434	0.59668
y	-1.95363	0.69863	-1.25500
z	0.44735	0.21436	0.66171
μ [Debye]			3.91216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94028502	Eh
Dispersion correction	-0.01108472	Eh
Final Single Point Energy	-686.87112494	Eh
Nuclear Repulsion	634.51645565	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.315935	-1.281201	-0.560338
H	-2.548286	-0.355654	-0.272868
H	-3.136277	-1.735104	-0.770631
H	2.105356	1.167700	0.555423
H	2.014770	-2.761743	-0.912598
H	-0.626646	-2.733358	1.687463
O	-2.623693	1.191483	0.226277
H	-2.324064	1.303417	1.134085
O	1.302704	1.797208	0.742127
H	0.703681	1.356311	1.429066
H	-2.036312	1.740321	-0.309903
H	0.750201	1.943975	-0.117262
O	1.653388	-1.907780	-0.660884
H	0.979243	-2.069072	0.030586
O	3.108111	0.136427	0.328887
H	3.943626	0.349692	-0.093616
O	-0.439159	-1.961023	1.146476
H	-1.215266	-1.833293	0.537860
O	-0.308173	0.535211	2.292395
H	-0.194241	0.561377	3.246390
H	-0.337774	-0.406725	2.018175
O	-0.216973	-0.364696	-2.312811
H	0.509064	-0.923991	-2.000825
H	-1.025354	-0.793356	-1.991314
O	-0.170607	1.980360	-1.278663
H	-0.057080	2.680775	-1.928093
H	-0.168129	1.094414	-1.764316
H	2.737432	-0.673227	-0.084694

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	0.960839
O1	H2	0.996626
H4	O9	1.037010
H5	O13	0.960838
H6	O17	0.961415
O7	H8	0.962508
O7	H11	0.966296
O9	H10	1.012474
O9	H12	1.032158
O13	H14	0.979090
O15	H16	0.960248
O15	H28	0.981831
O17	H18	0.994520
O19	H20	0.961130
O19	H21	0.981487
O22	H24	0.969840
O22	H23	0.968130
O25	H26	0.961888
O25	H27	1.010329

Total SCF energy

	Value	Units
Total Energy	-686.94041443	Eh
Nuclear Repulsion	634.80710293	Eh
Electronic Energy	-1321.74751736	Eh
One Electron Energy	-2198.22045745	Eh
Two Electron Energy	876.47294009	Eh
Potential Energy	-1369.62556020	Eh
Kinetic Energy	682.68514577	Eh
Virial Ratio	2.00623313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07922	0.52165	0.60087
y	-1.94687	0.69757	-1.24930
z	0.45869	0.21611	0.67480
μ [Debye]			3.91895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94041443	Eh
Dispersion correction	-0.01109316	Eh
Final Single Point Energy	-686.87112927	Eh
Nuclear Repulsion	634.80710293	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.312552	-1.280945	-0.558573
H	-2.544531	-0.356415	-0.267762
H	-3.133848	-1.736229	-0.763396
H	2.100293	1.168197	0.553166
H	2.013222	-2.760765	-0.921346
H	-0.621041	-2.730993	1.687704
O	-2.617679	1.194668	0.215310
H	-2.333364	1.315871	1.126766
O	1.299783	1.798228	0.744728
H	0.701943	1.353881	1.432038
H	-2.021083	1.736698	-0.319228
H	0.745618	1.947685	-0.111923
O	1.650916	-1.907181	-0.668809
H	0.976957	-2.069619	0.023290
O	3.101611	0.133225	0.334403
H	3.943537	0.344310	-0.077374
O	-0.433297	-1.959563	1.145741
H	-1.211267	-1.831867	0.538554
O	-0.305281	0.535745	2.296189
H	-0.184745	0.559380	3.249699
H	-0.336940	-0.405697	2.019964
O	-0.218708	-0.365414	-2.313462
H	0.508747	-0.924060	-2.003347
H	-1.026534	-0.794774	-1.990791
O	-0.174560	1.977292	-1.278052
H	-0.066394	2.679550	-1.926865
H	-0.170410	1.092052	-1.764991
H	2.733230	-0.674815	-0.085185

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	0.961126
O1	H2	0.996565
H4	O9	1.036557
H5	O13	0.961065
H6	O17	0.961289
O7	H8	0.962433
O7	H11	0.967189
O9	H10	1.013534
O9	H12	1.031158
O13	H14	0.979596
O15	H16	0.960706
O15	H28	0.982185
O17	H18	0.995098
O19	H20	0.961389
O19	H21	0.981639
O22	H24	0.970077
O22	H23	0.968219
O25	H26	0.962198
O25	H27	1.010335

Total SCF energy

	Value	Units
Total Energy	-686.94057326	Eh
Nuclear Repulsion	635.10892789	Eh
Electronic Energy	-1322.04950115	Eh
One Electron Energy	-2198.83055762	Eh
Two Electron Energy	876.78105647	Eh
Potential Energy	-1369.62158388	Eh
Kinetic Energy	682.68101062	Eh
Virial Ratio	2.00623946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07777	0.52252	0.60029
y	-1.94704	0.69682	-1.25022
z	0.47416	0.21792	0.69207
μ [Debye]			3.93968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94057326	Eh
Dispersion correction	-0.01110291	Eh
Final Single Point Energy	-686.87112722	Eh
Nuclear Repulsion	635.10892789	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.311578	-1.281236	-0.557872
H	-2.542570	-0.355112	-0.271380
H	-3.133621	-1.735548	-0.761291
H	2.100929	1.167461	0.555593
H	2.012004	-2.760045	-0.921797
H	-0.622481	-2.732379	1.687340
O	-2.619103	1.196018	0.215658
H	-2.333860	1.316825	1.126108
O	1.300085	1.798044	0.745169
H	0.700692	1.354917	1.431973
H	-2.021600	1.735908	-0.319256
H	0.746307	1.945738	-0.112042
O	1.650491	-1.906433	-0.668490
H	0.977373	-2.069540	0.024150
O	3.102421	0.133078	0.334936
H	3.943277	0.344242	-0.077654
O	-0.433444	-1.959926	1.146955
H	-1.209953	-1.831984	0.538292
O	-0.305405	0.536102	2.295941
H	-0.183350	0.559500	3.249109
H	-0.335259	-0.405341	2.019816
O	-0.218675	-0.366019	-2.314851
H	0.508816	-0.924613	-2.004680
H	-1.026468	-0.795401	-1.992504
O	-0.175938	1.977286	-1.277356
H	-0.067052	2.679196	-1.925985
H	-0.171776	1.091704	-1.764079
H	2.733356	-0.674002	-0.085350

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	0.961006
O1	H2	0.996564
H4	O9	1.036786
H5	O13	0.960994
H6	O17	0.961475
O7	H8	0.961705
O7	H11	0.966760
O9	H10	1.013574
O9	H12	1.031162
O13	H14	0.979511
O15	H16	0.960135
O15	H28	0.981951
O17	H18	0.994890
O19	H20	0.961236
O19	H21	0.981555
O22	H24	0.969952
O22	H23	0.968234
O25	H26	0.961901
O25	H27	1.010531

Total SCF energy

	Value	Units
Total Energy	-686.94056203	Eh
Nuclear Repulsion	635.06390667	Eh
Electronic Energy	-1322.00446870	Eh
One Electron Energy	-2198.73153345	Eh
Two Electron Energy	876.72706475	Eh
Potential Energy	-1369.62565617	Eh
Kinetic Energy	682.68509415	Eh
Virial Ratio	2.00623343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08131	0.52375	0.60507
y	-1.94926	0.69725	-1.25201
z	0.46743	0.21961	0.68704
μ [Debye]			3.94237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94056203	Eh
Dispersion correction	-0.01110238	Eh
Final Single Point Energy	-686.87113458	Eh
Nuclear Repulsion	635.06390667	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.310583	-1.281202	-0.557829
H	-2.541856	-0.355205	-0.271432
H	-3.132819	-1.735189	-0.760620
H	2.101751	1.167058	0.557433
H	2.011424	-2.759744	-0.922544
H	-0.622189	-2.733100	1.687020
O	-2.619683	1.196793	0.214162
H	-2.338092	1.319125	1.125794
O	1.300364	1.797642	0.745508
H	0.700310	1.355101	1.432249
H	-2.020535	1.736396	-0.318646
H	0.747004	1.944030	-0.112010
O	1.650500	-1.906062	-0.669043
H	0.978993	-2.069092	0.024920
O	3.102925	0.133060	0.335095
H	3.943662	0.343885	-0.077489
O	-0.432885	-1.960557	1.146661
H	-1.211407	-1.829690	0.541403
O	-0.304519	0.535895	2.295793
H	-0.182103	0.559503	3.248778
H	-0.335397	-0.405600	2.020145
O	-0.218495	-0.366340	-2.316835
H	0.508492	-0.924945	-2.005576
H	-1.026483	-0.795943	-1.995707
O	-0.177267	1.976495	-1.276850
H	-0.068914	2.678849	-1.924908
H	-0.172420	1.091267	-1.764304
H	2.733848	-0.673993	-0.084716

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	0.960885
O1	H2	0.996484
H4	O9	1.036933
H5	O13	0.960886
H6	O17	0.961585
O7	H8	0.961942
O7	H11	0.966454
O9	H10	1.013667
O9	H12	1.031006
O13	H14	0.979329
O15	H16	0.959954
O15	H28	0.981730
O17	H18	0.994766
O19	H20	0.961105
O19	H21	0.981503
O22	H24	0.969807
O22	H23	0.968211
O25	H26	0.961780
O25	H27	1.010576

Total SCF energy

	Value	Units
Total Energy	-686.94053964	Eh
Nuclear Repulsion	635.03103805	Eh
Electronic Energy	-1321.97157768	Eh
One Electron Energy	-2198.66660172	Eh
Two Electron Energy	876.69502403	Eh
Potential Energy	-1369.62719337	Eh
Kinetic Energy	682.68665373	Eh
Virial Ratio	2.00623110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07745	0.52544	0.60289
y	-1.94620	0.69697	-1.24922
z	0.47625	0.21795	0.69420
μ [Debye]			3.94262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94053964	Eh
Dispersion correction	-0.01110013	Eh
Final Single Point Energy	-686.87113571	Eh
Nuclear Repulsion	635.03103805	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF22_orca
O	-2.310583	-1.281202	-0.557829
H	-2.541856	-0.355205	-0.271432
H	-3.132819	-1.735189	-0.760620
H	2.101751	1.167058	0.557433
H	2.011424	-2.759744	-0.922544
H	-0.622189	-2.733100	1.687020
O	-2.619683	1.196793	0.214162
H	-2.338092	1.319125	1.125794
O	1.300364	1.797642	0.745508
H	0.700310	1.355101	1.432249
H	-2.020535	1.736396	-0.318646
H	0.747004	1.944030	-0.112010
O	1.650500	-1.906062	-0.669043
H	0.978993	-2.069092	0.024920
O	3.102925	0.133060	0.335095
H	3.943662	0.343885	-0.077489
O	-0.432885	-1.960557	1.146661
H	-1.211407	-1.829690	0.541403
O	-0.304519	0.535895	2.295793
H	-0.182103	0.559503	3.248778
H	-0.335397	-0.405600	2.020145
O	-0.218495	-0.366340	-2.316835
H	0.508492	-0.924945	-2.005576
H	-1.026483	-0.795943	-1.995707
O	-0.177267	1.976495	-1.276850
H	-0.068914	2.678849	-1.924908
H	-0.172420	1.091267	-1.764304
H	2.733848	-0.673993	-0.084716

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	0.960885
O1	H2	0.996484
H4	O9	1.036933
H5	O13	0.960886
H6	O17	0.961585
O7	H8	0.961942
O7	H11	0.966454
O9	H10	1.013667
O9	H12	1.031006
O13	H14	0.979329
O15	H16	0.959954
O15	H28	0.981730
O17	H18	0.994766
O19	H20	0.961105
O19	H21	0.981503
O22	H24	0.969807
O22	H23	0.968211
O25	H26	0.961780
O25	H27	1.010576

Total SCF energy

	Value	Units
Total Energy	-686.94054179	Eh
Nuclear Repulsion	635.03103805	Eh
Electronic Energy	-1321.97157984	Eh
One Electron Energy	-2198.66665976	Eh
Two Electron Energy	876.69507992	Eh
Potential Energy	-1369.62732745	Eh
Kinetic Energy	682.68678566	Eh
Virial Ratio	2.00623090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07745	0.52547	0.60292
y	-1.94620	0.69695	-1.24924
z	0.47625	0.21788	0.69413
μ [Debye]			3.94261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94054179	Eh
Dispersion correction	-0.01110013	Eh
Final Single Point Energy	-686.87113787	Eh
Nuclear Repulsion	635.03103805	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