/9H2O/9Agua-solo/basicity/gas CONF19

Title:	/9H2O/9Agua-solo/basicity/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497562
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 CONF19_orca
O	0.104988	-2.523050	-0.909007
H	0.468231	-2.585550	0.018047
H	-0.086334	-3.421285	-1.193754
H	1.894182	0.314082	-1.211519
H	1.505713	-1.669901	-1.729596
H	-1.854114	-0.033803	0.947929
O	-1.899281	-0.720844	-0.691709
H	-2.730913	-1.036723	-1.054597
O	1.561831	1.136606	-0.711204
H	1.477181	0.910536	0.252139
H	-1.235901	-1.438725	-0.819384
H	0.570817	1.433492	-1.087201
O	2.223194	-1.023002	-1.864807
H	2.488831	-1.051137	-2.786915
O	1.040416	-2.433455	1.528986
H	1.820523	-2.926198	1.793261
O	-1.636539	0.458988	1.767446
H	-2.117928	0.037137	2.484125
O	1.045055	0.385456	1.797561
H	1.450397	0.888752	2.510050
H	0.065325	0.471430	1.897689
O	-1.622873	3.145605	0.521471
H	-1.911141	2.507785	1.184904
H	-2.262798	3.860849	0.506936
O	-0.662521	1.720343	-1.476545
H	-1.208044	0.915656	-1.423263
H	-1.062989	2.366220	-0.839434
H	1.202777	-1.502788	1.755847

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	0.997638
O1	H3	0.961515
H4	O9	1.018488
H5	O13	0.975469
H6	O17	0.980709
O7	H11	0.985762
O7	H8	0.960770
O9	H10	0.993128
O9	H12	1.100738
H12	O25	1.324762
O13	H14	0.960020
O15	H16	0.959794
O15	H28	0.971580
O17	H18	0.960897
O19	H20	0.961899
O19	H21	0.988579
O22	H24	0.959838
O22	H23	0.964394
O25	H27	0.991687
O25	H26	0.973630

Total SCF energy

	Value	Units
Total Energy	-686.93669594	Eh
Nuclear Repulsion	625.94653292	Eh
Electronic Energy	-1312.88322886	Eh
One Electron Energy	-2180.94057175	Eh
Two Electron Energy	868.05734289	Eh
Potential Energy	-1369.64666735	Eh
Kinetic Energy	682.70997141	Eh
Virial Ratio	2.00619110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53190	0.51701	-1.01489
y	-1.87759	0.56895	-1.30863
z	1.06304	-0.35793	0.70511
μ [Debye]			4.57502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93669594	Eh
Dispersion correction	-0.01077397	Eh
Final Single Point Energy	-686.86847257	Eh
Nuclear Repulsion	625.94653292	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.104539	-2.522959	-0.908725
H	0.470574	-2.585269	0.017276
H	-0.086195	-3.421308	-1.193310
H	1.894707	0.313707	-1.211310
H	1.506526	-1.670158	-1.729618
H	-1.852906	-0.034896	0.948829
O	-1.900167	-0.720633	-0.691011
H	-2.731253	-1.036902	-1.054861
O	1.561052	1.136011	-0.711406
H	1.476364	0.909972	0.251824
H	-1.235447	-1.436878	-0.820425
H	0.569810	1.432396	-1.088080
O	2.223968	-1.023226	-1.864792
H	2.490502	-1.052030	-2.786533
O	1.040595	-2.434253	1.529171
H	1.821002	-2.926779	1.793001
O	-1.637320	0.459919	1.767639
H	-2.117418	0.037520	2.484735
O	1.044549	0.384223	1.797813
H	1.450417	0.887620	2.509829
H	0.065031	0.472939	1.896802
O	-1.622761	3.146437	0.521690
H	-1.911260	2.509137	1.184953
H	-2.263184	3.860376	0.506103
O	-0.663222	1.721093	-1.475862
H	-1.209329	0.916774	-1.423544
H	-1.063757	2.367159	-0.838953
H	1.202664	-1.503509	1.756215

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	0.997668
O1	H3	0.961457
H4	O9	1.018535
H5	O13	0.975457
H6	O17	0.980698
O7	H11	0.985702
O7	H8	0.960790
O9	H10	0.993014
O9	H12	1.101040
H12	O25	1.324420
O13	H14	0.959936
O15	H16	0.959804
O15	H28	0.971648
O17	H18	0.960803
O19	H20	0.961823
O19	H21	0.988496
O22	H24	0.959215
O22	H23	0.964002
O25	H27	0.991707
O25	H26	0.973601

Total SCF energy

	Value	Units
Total Energy	-686.93668914	Eh
Nuclear Repulsion	625.91219826	Eh
Electronic Energy	-1312.84888739	Eh
One Electron Energy	-2180.86940592	Eh
Two Electron Energy	868.02051853	Eh
Potential Energy	-1369.64837882	Eh
Kinetic Energy	682.71168968	Eh
Virial Ratio	2.00618856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52408	0.51503	-1.00906
y	-1.87749	0.57043	-1.30706
z	1.05705	-0.35750	0.69955
μ [Debye]			4.55823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93668914	Eh
Dispersion correction	-0.01077308	Eh
Final Single Point Energy	-686.86848384	Eh
Nuclear Repulsion	625.91219826	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.105499	-2.522736	-0.908870
H	0.468826	-2.585353	0.018180
H	-0.086087	-3.420862	-1.193504
H	1.893870	0.313664	-1.212477
H	1.507729	-1.670455	-1.729994
H	-1.853965	-0.033378	0.948430
O	-1.899950	-0.720470	-0.691209
H	-2.731204	-1.037109	-1.054384
O	1.560226	1.135555	-0.711888
H	1.476264	0.908921	0.251162
H	-1.235662	-1.437356	-0.818690
H	0.568639	1.433056	-1.087652
O	2.225091	-1.023419	-1.864712
H	2.492952	-1.052911	-2.786015
O	1.041487	-2.434920	1.529003
H	1.822302	-2.927080	1.792313
O	-1.637237	0.460320	1.767621
H	-2.117277	0.037787	2.484631
O	1.044603	0.383448	1.797704
H	1.450513	0.886715	2.509742
H	0.065142	0.471311	1.897404
O	-1.622850	3.147398	0.521662
H	-1.911641	2.510236	1.184722
H	-2.263780	3.860563	0.505287
O	-0.663756	1.721899	-1.475478
H	-1.210124	0.917775	-1.423657
H	-1.064320	2.368039	-0.838590
H	1.202782	-1.504153	1.756696

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	0.997672
O1	H3	0.961432
H4	O9	1.018534
H5	O13	0.975404
H6	O17	0.980705
O7	H11	0.985624
O7	H8	0.960802
O9	H10	0.992914
O9	H12	1.101340
H12	O25	1.323872
O13	H14	0.959905
O15	H16	0.959805
O15	H28	0.971693
O17	H18	0.960768
O19	H20	0.961789
O19	H21	0.988435
O22	H24	0.958991
O22	H23	0.963859
O25	H27	0.991753
O25	H26	0.973560

Total SCF energy

	Value	Units
Total Energy	-686.93670109	Eh
Nuclear Repulsion	625.88362861	Eh
Electronic Energy	-1312.82032970	Eh
One Electron Energy	-2180.81434651	Eh
Two Electron Energy	867.99401681	Eh
Potential Energy	-1369.65035722	Eh
Kinetic Energy	682.71365613	Eh
Virial Ratio	2.00618568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52893	0.51442	-1.01450
y	-1.87868	0.57139	-1.30729
z	1.05880	-0.35811	0.70069
μ [Debye]			4.56759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93670109	Eh
Dispersion correction	-0.01077163	Eh
Final Single Point Energy	-686.86850876	Eh
Nuclear Repulsion	625.88362861	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.105526	-2.522619	-0.908799
H	0.470370	-2.585301	0.017639
H	-0.085874	-3.420838	-1.193362
H	1.893526	0.313286	-1.212525
H	1.508485	-1.670691	-1.729887
H	-1.854620	-0.033111	0.948595
O	-1.900038	-0.720909	-0.690475
H	-2.731289	-1.037122	-1.053979
O	1.559725	1.135259	-0.712259
H	1.475954	0.909027	0.250882
H	-1.235625	-1.437355	-0.819660
H	0.568013	1.433245	-1.087795
O	2.225874	-1.023729	-1.864645
H	2.493119	-1.052721	-2.786182
O	1.041586	-2.435123	1.528966
H	1.821844	-2.927803	1.792955
O	-1.637274	0.460631	1.767579
H	-2.117748	0.038833	2.484815
O	1.044596	0.382976	1.797748
H	1.450584	0.886074	2.509921
H	0.065118	0.470397	1.897878
O	-1.623659	3.147681	0.520925
H	-1.911867	2.510750	1.184810
H	-2.263965	3.861965	0.505593
O	-0.663964	1.721881	-1.475702
H	-1.210327	0.917848	-1.422956
H	-1.063720	2.368299	-0.838511
H	1.203719	-1.504342	1.755860

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	0.997661
O1	H3	0.961461
H4	O9	1.018493
H5	O13	0.975380
H6	O17	0.980691
O7	H11	0.985611
O7	H8	0.960783
O9	H10	0.992894
O9	H12	1.101506
H12	O25	1.323461
O13	H14	0.959943
O15	H16	0.959805
O15	H28	0.971659
O17	H18	0.960831
O19	H20	0.961834
O19	H21	0.988456
O22	H24	0.959390
O22	H23	0.964100
O25	H27	0.991803
O25	H26	0.973532

Total SCF energy

	Value	Units
Total Energy	-686.93663090	Eh
Nuclear Repulsion	625.86090206	Eh
Electronic Energy	-1312.79753296	Eh
One Electron Energy	-2180.77032233	Eh
Two Electron Energy	867.97278937	Eh
Potential Energy	-1369.64803755	Eh
Kinetic Energy	682.71140666	Eh
Virial Ratio	2.00618889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52703	0.51392	-1.01311
y	-1.87603	0.57208	-1.30395
z	1.06007	-0.35888	0.70119
μ [Debye]			4.55993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9366309	Eh
Dispersion correction	-0.0107707	Eh
Final Single Point Energy	-686.86844	Eh
Nuclear Repulsion	625.86090206	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.105672	-2.522354	-0.908784
H	0.470767	-2.585353	0.017536
H	-0.085693	-3.420539	-1.193536
H	1.893784	0.313075	-1.212402
H	1.509166	-1.670833	-1.730016
H	-1.853708	-0.033644	0.948984
O	-1.900164	-0.720498	-0.690620
H	-2.731471	-1.037411	-1.053332
O	1.559153	1.134843	-0.712430
H	1.475276	0.908614	0.250672
H	-1.235840	-1.437263	-0.818634
H	0.567251	1.432638	-1.088414
O	2.226588	-1.023880	-1.864620
H	2.494225	-1.053065	-2.786067
O	1.042083	-2.435972	1.528838
H	1.823037	-2.927933	1.792091
O	-1.638012	0.461549	1.767533
H	-2.117769	0.039218	2.484974
O	1.044212	0.381788	1.798003
H	1.450683	0.885014	2.509852
H	0.064812	0.471610	1.897109
O	-1.623429	3.148892	0.521223
H	-1.912135	2.511394	1.184559
H	-2.264740	3.862572	0.504693
O	-0.664212	1.722432	-1.475317
H	-1.210633	0.918380	-1.423356
H	-1.063987	2.368416	-0.837583
H	1.203152	-1.505199	1.756463

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	0.997663
O1	H3	0.961478
H4	O9	1.018456
H5	O13	0.975377
H6	O17	0.980695
O7	H11	0.985630
O7	H8	0.960763
O9	H10	0.992865
O9	H12	1.101778
H12	O25	1.322942
O13	H14	0.959972
O15	H16	0.959800
O15	H28	0.971645
O17	H18	0.960860
O19	H20	0.961865
O19	H21	0.988491
O22	H24	0.959631
O22	H23	0.964246
O25	H27	0.991877
O25	H26	0.973538

Total SCF energy

	Value	Units
Total Energy	-686.93667817	Eh
Nuclear Repulsion	625.82527121	Eh
Electronic Energy	-1312.76194938	Eh
One Electron Energy	-2180.69877204	Eh
Two Electron Energy	867.93682266	Eh
Potential Energy	-1369.64749988	Eh
Kinetic Energy	682.71082170	Eh
Virial Ratio	2.00618982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52579	0.51295	-1.01284
y	-1.87797	0.57289	-1.30507
z	1.05881	-0.35927	0.69954
μ [Debye]			4.55997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93667817	Eh
Dispersion correction	-0.0107701	Eh
Final Single Point Energy	-686.86849038	Eh
Nuclear Repulsion	625.82527121	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.105964	-2.522371	-0.908768
H	0.470258	-2.585416	0.017885
H	-0.085639	-3.420495	-1.193501
H	1.893575	0.313278	-1.212931
H	1.509583	-1.670928	-1.730074
H	-1.854534	-0.032222	0.948876
O	-1.900383	-0.720569	-0.690044
H	-2.731272	-1.037611	-1.053628
O	1.558837	1.134789	-0.712634
H	1.475351	0.908158	0.250350
H	-1.235310	-1.436515	-0.818948
H	0.566632	1.432611	-1.088397
O	2.226935	-1.023859	-1.864553
H	2.495337	-1.053590	-2.785742
O	1.042354	-2.436142	1.528893
H	1.823258	-2.928348	1.791846
O	-1.637584	0.461335	1.768080
H	-2.118310	0.039268	2.484966
O	1.044491	0.381709	1.797908
H	1.450573	0.884860	2.509986
H	0.065047	0.469895	1.897676
O	-1.623620	3.149195	0.520914
H	-1.912118	2.512295	1.184710
H	-2.264595	3.862854	0.504327
O	-0.664609	1.722522	-1.474979
H	-1.211006	0.918412	-1.423264
H	-1.064993	2.368743	-0.837823
H	1.203845	-1.505363	1.756283

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	0.997683
O1	H3	0.961463
H4	O9	1.018443
H5	O13	0.975385
H6	O17	0.980694
O7	H11	0.985656
O7	H8	0.960773
O9	H10	0.992809
O9	H12	1.101983
H12	O25	1.322667
O13	H14	0.959955
O15	H16	0.959803
O15	H28	0.971666
O17	H18	0.960814
O19	H20	0.961831
O19	H21	0.988454
O22	H24	0.959392
O22	H23	0.964105
O25	H27	0.991906
O25	H26	0.973559

Total SCF energy

	Value	Units
Total Energy	-686.93666596	Eh
Nuclear Repulsion	625.81035084	Eh
Electronic Energy	-1312.74701680	Eh
One Electron Energy	-2180.67007910	Eh
Two Electron Energy	867.92306230	Eh
Potential Energy	-1369.64824907	Eh
Kinetic Energy	682.71158311	Eh
Virial Ratio	2.00618868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52706	0.51223	-1.01483
y	-1.87747	0.57384	-1.30363
z	1.05625	-0.35928	0.69697
μ [Debye]			4.55762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93666596	Eh
Dispersion correction	-0.01076922	Eh
Final Single Point Energy	-686.86849036	Eh
Nuclear Repulsion	625.81035084	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.106083	-2.522339	-0.908972
H	0.471208	-2.585450	0.017365
H	-0.085634	-3.420450	-1.193632
H	1.892931	0.313207	-1.213360
H	1.510145	-1.671181	-1.730093
H	-1.854629	-0.032799	0.949006
O	-1.899943	-0.720356	-0.690552
H	-2.731378	-1.037377	-1.052959
O	1.558558	1.134620	-0.712733
H	1.475528	0.907826	0.250211
H	-1.235791	-1.437390	-0.817882
H	0.566165	1.433207	-1.087950
O	2.227430	-1.024032	-1.864464
H	2.495762	-1.053542	-2.785660
O	1.042583	-2.436351	1.528578
H	1.823164	-2.928683	1.792254
O	-1.637840	0.461871	1.767567
H	-2.118094	0.040263	2.485035
O	1.044183	0.381437	1.797803
H	1.450602	0.884218	2.509923
H	0.064825	0.469641	1.898064
O	-1.624280	3.149061	0.520320
H	-1.912279	2.512696	1.184720
H	-2.264588	3.863136	0.504448
O	-0.664698	1.722642	-1.475046
H	-1.211384	0.918772	-1.422638
H	-1.064537	2.369431	-0.838098
H	1.203973	-1.505581	1.756152

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	0.997697
O1	H3	0.961452
H4	O9	1.018407
H5	O13	0.975374
H6	O17	0.980682
O7	H11	0.985621
O7	H8	0.960794
O9	H10	0.992769
O9	H12	1.102173
H12	O25	1.322361
O13	H14	0.959935
O15	H16	0.959803
O15	H28	0.971684
O17	H18	0.960811
O19	H20	0.961811
O19	H21	0.988420
O22	H24	0.959244
O22	H23	0.964018
O25	H27	0.991922
O25	H26	0.973560

Total SCF energy

	Value	Units
Total Energy	-686.93667094	Eh
Nuclear Repulsion	625.81674422	Eh
Electronic Energy	-1312.75341516	Eh
One Electron Energy	-2180.68440862	Eh
Two Electron Energy	867.93099346	Eh
Potential Energy	-1369.64904181	Eh
Kinetic Energy	682.71237087	Eh
Virial Ratio	2.00618753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52626	0.51157	-1.01470
y	-1.87732	0.57416	-1.30317
z	1.06220	-0.35969	0.70251
μ [Debye]			4.56207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93667094	Eh
Dispersion correction	-0.01076894	Eh
Final Single Point Energy	-686.86849061	Eh
Nuclear Repulsion	625.81674422	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF19_orca
O	0.106083	-2.522339	-0.908972
H	0.471208	-2.585450	0.017365
H	-0.085634	-3.420450	-1.193632
H	1.892931	0.313207	-1.213360
H	1.510145	-1.671181	-1.730093
H	-1.854629	-0.032799	0.949006
O	-1.899943	-0.720356	-0.690552
H	-2.731378	-1.037377	-1.052959
O	1.558558	1.134620	-0.712733
H	1.475528	0.907826	0.250211
H	-1.235791	-1.437390	-0.817882
H	0.566165	1.433207	-1.087950
O	2.227430	-1.024032	-1.864464
H	2.495762	-1.053542	-2.785660
O	1.042583	-2.436351	1.528578
H	1.823164	-2.928683	1.792254
O	-1.637840	0.461871	1.767567
H	-2.118094	0.040263	2.485035
O	1.044183	0.381437	1.797803
H	1.450602	0.884218	2.509923
H	0.064825	0.469641	1.898064
O	-1.624280	3.149061	0.520320
H	-1.912279	2.512696	1.184720
H	-2.264588	3.863136	0.504448
O	-0.664698	1.722642	-1.475046
H	-1.211384	0.918772	-1.422638
H	-1.064537	2.369431	-0.838098
H	1.203973	-1.505581	1.756152

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	0.997697
O1	H3	0.961452
H4	O9	1.018407
H5	O13	0.975374
H6	O17	0.980682
O7	H11	0.985621
O7	H8	0.960794
O9	H10	0.992769
O9	H12	1.102173
H12	O25	1.322361
O13	H14	0.959935
O15	H16	0.959803
O15	H28	0.971684
O17	H18	0.960811
O19	H20	0.961811
O19	H21	0.988420
O22	H24	0.959244
O22	H23	0.964018
O25	H27	0.991922
O25	H26	0.973560

Total SCF energy

	Value	Units
Total Energy	-686.93666505	Eh
Nuclear Repulsion	625.81674422	Eh
Electronic Energy	-1312.75340926	Eh
One Electron Energy	-2180.68431270	Eh
Two Electron Energy	867.93090344	Eh
Potential Energy	-1369.64897132	Eh
Kinetic Energy	682.71230627	Eh
Virial Ratio	2.00618761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52626	0.51140	-1.01487
y	-1.87732	0.57430	-1.30302
z	1.06220	-0.36005	0.70215
μ [Debye]			4.56168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93666505	Eh
Dispersion correction	-0.01076894	Eh
Final Single Point Energy	-686.86848472	Eh
Nuclear Repulsion	625.81674422	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