/6H2O/6Agua-solo/gas CONF58

Title:	/6H2O/6Agua-solo/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499101
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.313082	0.763372	1.045828
H	-1.839286	1.295219	0.359230
H	-3.177196	0.581601	0.674232
H	-1.034551	-1.264636	2.874031
H	0.938220	-3.095276	0.503292
H	0.978514	1.162286	-2.906337
O	-1.145103	2.210335	-0.838658
H	-0.927501	3.094463	-0.540577
O	2.348637	-0.719259	-0.987468
H	1.864030	-1.267975	-0.321860
H	-0.319558	1.864524	-1.260795
H	3.182668	-0.493334	-0.573488
O	1.142349	-2.218400	0.830768
H	0.303311	-1.886991	1.237104
O	-1.132096	-1.430473	1.935609
H	-1.558929	-0.616808	1.568488
O	1.097048	1.389921	-1.983133
H	1.557694	0.613661	-1.578009

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989323
O1	H3	0.958028
H4	O15	0.957942
H5	O13	0.958030
H6	O17	0.958214
O7	H8	0.958063
O7	H11	0.989601
O9	H12	0.958138
O9	H10	0.989428
O13	H14	0.989407
O15	H16	0.989452
O17	H18	0.989394

Total SCF energy

	Value	Units
Total Energy	-457.67615345	Eh
Nuclear Repulsion	274.46632231	Eh
Electronic Energy	-732.14247575	Eh
One Electron Energy	-1177.84396295	Eh
Two Electron Energy	445.70148719	Eh
Potential Energy	-912.68130917	Eh
Kinetic Energy	455.00515573	Eh
Virial Ratio	2.00587026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02338	0.00321	-0.02017
y	-0.00354	0.00089	-0.00266
z	0.02449	-0.00435	0.02014
μ [Debye]			0.07276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67615345	Eh
Dispersion correction	-0.00468248	Eh
Final Single Point Energy	-457.6374961	Eh
Nuclear Repulsion	274.46632231	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.311426	0.764779	1.047955
H	-1.835099	1.289705	0.358326
H	-3.175348	0.582012	0.675771
H	-1.035294	-1.260560	2.873836
H	0.937155	-3.092468	0.504671
H	0.980526	1.166155	-2.903249
O	-1.144438	2.208552	-0.837630
H	-0.925985	3.093269	-0.541789
O	2.348353	-0.718465	-0.988833
H	1.863085	-1.271372	-0.327933
H	-0.322213	1.863807	-1.265652
H	3.182315	-0.495759	-0.573056
O	1.143103	-2.215242	0.830452
H	0.306153	-1.882584	1.238967
O	-1.130359	-1.430033	1.935493
H	-1.566484	-0.622990	1.565248
O	1.099398	1.392004	-1.979703
H	1.551728	0.611416	-1.574622

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.988950
O1	H3	0.958272
H4	O15	0.958252
H5	O13	0.958161
H6	O17	0.958163
O7	H8	0.958106
O7	H11	0.988992
O9	H12	0.958103
O9	H10	0.988929
O13	H14	0.988955
O15	H16	0.989245
O17	H18	0.988944

Total SCF energy

	Value	Units
Total Energy	-457.67616253	Eh
Nuclear Repulsion	274.56805702	Eh
Electronic Energy	-732.24421955	Eh
One Electron Energy	-1178.04478856	Eh
Two Electron Energy	445.80056900	Eh
Potential Energy	-912.68615033	Eh
Kinetic Energy	455.00998780	Eh
Virial Ratio	2.00585960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04056	0.00720	-0.03336
y	-0.01878	0.00436	-0.01441
z	0.01253	-0.00116	0.01136
μ [Debye]			0.09678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67616253	Eh
Dispersion correction	-0.00468597	Eh
Final Single Point Energy	-457.63748213	Eh
Nuclear Repulsion	274.56805702	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.312255	0.763438	1.047292
H	-1.836214	1.292617	0.360771
H	-3.175965	0.581801	0.674071
H	-1.034941	-1.261845	2.873607
H	0.936678	-3.092193	0.505095
H	0.981842	1.166011	-2.903297
O	-1.145370	2.206871	-0.838951
H	-0.928129	3.091767	-0.542728
O	2.347144	-0.719959	-0.990138
H	1.861266	-1.268415	-0.326226
H	-0.320671	1.861638	-1.261382
H	3.181831	-0.497252	-0.575837
O	1.142379	-2.214788	0.830507
H	0.305324	-1.882223	1.238755
O	-1.131758	-1.430737	1.935328
H	-1.561330	-0.620140	1.565695
O	1.098690	1.391564	-1.979450
H	1.556648	0.614068	-1.574860

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.988917
O1	H3	0.958270
H4	O15	0.958262
H5	O13	0.958147
H6	O17	0.958134
O7	H8	0.958114
O7	H11	0.988819
O9	H12	0.958095
O9	H10	0.988767
O13	H14	0.988902
O15	H16	0.989054
O17	H18	0.988898

Total SCF energy

	Value	Units
Total Energy	-457.67617629	Eh
Nuclear Repulsion	274.59319038	Eh
Electronic Energy	-732.26936667	Eh
One Electron Energy	-1178.09257506	Eh
Two Electron Energy	445.82320839	Eh
Potential Energy	-912.68737745	Eh
Kinetic Energy	455.01120115	Eh
Virial Ratio	2.00585694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02607	0.00442	-0.02165
y	-0.00578	0.00133	-0.00445
z	0.02038	-0.00310	0.01728
μ [Debye]			0.07131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67617629	Eh
Dispersion correction	-0.00468709	Eh
Final Single Point Energy	-457.63749255	Eh
Nuclear Repulsion	274.59319038	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.313034	0.763149	1.047463
H	-1.837146	1.291415	0.359961
H	-3.176803	0.581544	0.674652
H	-1.034855	-1.261635	2.874549
H	0.937422	-3.091896	0.505988
H	0.983840	1.168667	-2.902995
O	-1.145507	2.205988	-0.838855
H	-0.929094	3.091252	-0.543276
O	2.347067	-0.720751	-0.991299
H	1.861429	-1.268769	-0.326493
H	-0.320373	1.861516	-1.261804
H	3.182382	-0.498825	-0.577871
O	1.142151	-2.214175	0.830952
H	0.303801	-1.881941	1.237188
O	-1.131861	-1.430383	1.936433
H	-1.561474	-0.619398	1.567365
O	1.100155	1.392672	-1.978680
H	1.557070	0.613788	-1.575030

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989037
O1	H3	0.958157
H4	O15	0.958096
H5	O13	0.958076
H6	O17	0.958157
O7	H8	0.958068
O7	H11	0.989137
O9	H12	0.958084
O9	H10	0.989007
O13	H14	0.989059
O15	H16	0.989179
O17	H18	0.989123

Total SCF energy

	Value	Units
Total Energy	-457.67614478	Eh
Nuclear Repulsion	274.57337775	Eh
Electronic Energy	-732.24952253	Eh
One Electron Energy	-1178.05308571	Eh
Two Electron Energy	445.80356318	Eh
Potential Energy	-912.68561701	Eh
Kinetic Energy	455.00947223	Eh
Virial Ratio	2.00586070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02642	0.00442	-0.02200
y	-0.00606	0.00109	-0.00497
z	0.01682	-0.00285	0.01397
μ [Debye]			0.06743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67614478	Eh
Dispersion correction	-0.0046866	Eh
Final Single Point Energy	-457.63746302	Eh
Nuclear Repulsion	274.57337775	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.313833	0.762404	1.047441
H	-1.838089	1.291207	0.360089
H	-3.177475	0.581019	0.674430
H	-1.035561	-1.260544	2.875560
H	0.935429	-3.090908	0.506120
H	0.985452	1.170490	-2.902315
O	-1.145849	2.204631	-0.839204
H	-0.929995	3.090026	-0.543677
O	2.347216	-0.721352	-0.993407
H	1.861064	-1.269716	-0.328967
H	-0.319874	1.860513	-1.261403
H	3.182566	-0.500486	-0.579479
O	1.141904	-2.213197	0.829865
H	0.305421	-1.881025	1.240408
O	-1.131292	-1.429960	1.937526
H	-1.562858	-0.620065	1.568001
O	1.101753	1.394153	-1.977915
H	1.559190	0.615028	-1.574829

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989150
O1	H3	0.958079
H4	O15	0.958005
H5	O13	0.958029
H6	O17	0.958158
O7	H8	0.958047
O7	H11	0.989396
O9	H12	0.958085
O9	H10	0.989205
O13	H14	0.989236
O15	H16	0.989307
O17	H18	0.989324

Total SCF energy

	Value	Units
Total Energy	-457.67616870	Eh
Nuclear Repulsion	274.56198846	Eh
Electronic Energy	-732.23815716	Eh
One Electron Energy	-1178.03198932	Eh
Two Electron Energy	445.79383215	Eh
Potential Energy	-912.68476086	Eh
Kinetic Energy	455.00859216	Eh
Virial Ratio	2.00586269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02874	0.00471	-0.02403
y	-0.00651	0.00080	-0.00571
z	0.02108	-0.00283	0.01825
μ [Debye]			0.07806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6761687	Eh
Dispersion correction	-0.00468611	Eh
Final Single Point Energy	-457.63748391	Eh
Nuclear Repulsion	274.56198846	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.313723	0.762770	1.047623
H	-1.837488	1.291056	0.360340
H	-3.177052	0.580459	0.673990
H	-1.034719	-1.260511	2.875296
H	0.935992	-3.090206	0.505661
H	0.985145	1.169770	-2.901862
O	-1.145702	2.204347	-0.839428
H	-0.929242	3.089406	-0.543153
O	2.346943	-0.721795	-0.993493
H	1.860721	-1.268938	-0.328408
H	-0.320008	1.859925	-1.261265
H	3.182162	-0.500044	-0.579718
O	1.141782	-2.212700	0.830658
H	0.304393	-1.880450	1.238910
O	-1.132137	-1.430120	1.937260
H	-1.562342	-0.619657	1.567711
O	1.101757	1.393969	-1.977657
H	1.558686	0.614937	-1.574219

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989062
O1	H3	0.958215
H4	O15	0.958211
H5	O13	0.958118
H6	O17	0.958133
O7	H8	0.958104
O7	H11	0.989113
O9	H12	0.958110
O9	H10	0.988997
O13	H14	0.989080
O15	H16	0.989188
O17	H18	0.989160

Total SCF energy

	Value	Units
Total Energy	-457.67618424	Eh
Nuclear Repulsion	274.57902795	Eh
Electronic Energy	-732.25521218	Eh
One Electron Energy	-1178.06291028	Eh
Two Electron Energy	445.80769810	Eh
Potential Energy	-912.68576837	Eh
Kinetic Energy	455.00958414	Eh
Virial Ratio	2.00586054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02630	0.00448	-0.02182
y	-0.00599	0.00099	-0.00500
z	0.01944	-0.00299	0.01645
μ [Debye]			0.07061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67618424	Eh
Dispersion correction	-0.00468724	Eh
Final Single Point Energy	-457.63749596	Eh
Nuclear Repulsion	274.57902795	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.313964	0.762286	1.047723
H	-1.837679	1.290258	0.360305
H	-3.177826	0.580905	0.674775
H	-1.035585	-1.260711	2.875928
H	0.936058	-3.089909	0.506932
H	0.987190	1.172199	-2.901590
O	-1.145638	2.203021	-0.839356
H	-0.930636	3.088895	-0.544357
O	2.346661	-0.722249	-0.994500
H	1.860402	-1.268764	-0.329065
H	-0.319468	1.859511	-1.260701
H	3.182698	-0.501857	-0.581595
O	1.141535	-2.211706	0.830345
H	0.304368	-1.879386	1.238867
O	-1.131941	-1.429857	1.937645
H	-1.562466	-0.619663	1.568006
O	1.102451	1.394481	-1.976731
H	1.559011	0.614763	-1.574387

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989012
O1	H3	0.958252
H4	O15	0.958264
H5	O13	0.958153
H6	O17	0.958154
O7	H8	0.958135
O7	H11	0.988983
O9	H12	0.958134
O9	H10	0.988904
O13	H14	0.989027
O15	H16	0.989141
O17	H18	0.989084

Total SCF energy

	Value	Units
Total Energy	-457.67618175	Eh
Nuclear Repulsion	274.60131598	Eh
Electronic Energy	-732.27749773	Eh
One Electron Energy	-1178.10962245	Eh
Two Electron Energy	445.83212472	Eh
Potential Energy	-912.68671221	Eh
Kinetic Energy	455.01053046	Eh
Virial Ratio	2.00585844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02675	0.00447	-0.02228
y	-0.00475	0.00082	-0.00393
z	0.01903	-0.00289	0.01614
μ [Debye]			0.07064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67618175	Eh
Dispersion correction	-0.00468764	Eh
Final Single Point Energy	-457.6374903	Eh
Nuclear Repulsion	274.60131598	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.314624	0.762246	1.047688
H	-1.838363	1.289840	0.359864
H	-3.178089	0.579948	0.674475
H	-1.035110	-1.260157	2.876354
H	0.935475	-3.089358	0.506499
H	0.987232	1.172446	-2.901390
O	-1.145683	2.202802	-0.839436
H	-0.930313	3.088219	-0.543490
O	2.346871	-0.722543	-0.995102
H	1.860490	-1.269303	-0.329762
H	-0.319437	1.859364	-1.261137
H	3.182745	-0.502158	-0.581920
O	1.141332	-2.211473	0.830341
H	0.304245	-1.879237	1.239331
O	-1.132072	-1.429541	1.938303
H	-1.562883	-0.619322	1.568834
O	1.103317	1.395132	-1.976734
H	1.560034	0.615311	-1.574477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989081
O1	H3	0.958171
H4	O15	0.958140
H5	O13	0.958088
H6	O17	0.958151
O7	H8	0.958087
O7	H11	0.989173
O9	H12	0.958110
O9	H10	0.989035
O13	H14	0.989125
O15	H16	0.989222
O17	H18	0.989203

Total SCF energy

	Value	Units
Total Energy	-457.67617061	Eh
Nuclear Repulsion	274.58039890	Eh
Electronic Energy	-732.25656951	Eh
One Electron Energy	-1178.06652256	Eh
Two Electron Energy	445.80995305	Eh
Potential Energy	-912.68566008	Eh
Kinetic Energy	455.00948947	Eh
Virial Ratio	2.00586072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02685	0.00449	-0.02236
y	-0.00637	0.00090	-0.00547
z	0.01920	-0.00287	0.01633
μ [Debye]			0.07173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67617061	Eh
Dispersion correction	-0.00468714	Eh
Final Single Point Energy	-457.63748149	Eh
Nuclear Repulsion	274.5803989	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.315226	0.761913	1.047766
H	-1.838729	1.289752	0.360255
H	-3.178403	0.579371	0.674057
H	-1.034636	-1.259190	2.876869
H	0.935197	-3.088625	0.506424
H	0.988470	1.174035	-2.901086
O	-1.145678	2.201875	-0.839578
H	-0.930979	3.087513	-0.543830
O	2.346959	-0.723501	-0.996326
H	1.860306	-1.268793	-0.329908
H	-0.318784	1.858645	-1.260336
H	3.183042	-0.503040	-0.583621
O	1.141071	-2.210803	0.830383
H	0.303976	-1.878732	1.239556
O	-1.132244	-1.429367	1.939055
H	-1.563878	-0.619680	1.569257
O	1.104474	1.395795	-1.976192
H	1.560231	0.615046	-1.574505

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989108
O1	H3	0.958152
H4	O15	0.958114
H5	O13	0.958074
H6	O17	0.958156
O7	H8	0.958080
O7	H11	0.989241
O9	H12	0.958104
O9	H10	0.989084
O13	H14	0.989152
O15	H16	0.989268
O17	H18	0.989260

Total SCF energy

	Value	Units
Total Energy	-457.67617521	Eh
Nuclear Repulsion	274.57231920	Eh
Electronic Energy	-732.24849441	Eh
One Electron Energy	-1178.04964790	Eh
Two Electron Energy	445.80115349	Eh
Potential Energy	-912.68534255	Eh
Kinetic Energy	455.00916734	Eh
Virial Ratio	2.00586144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02738	0.00446	-0.02292
y	-0.00460	0.00081	-0.00379
z	0.01907	-0.00280	0.01627
μ [Debye]			0.07209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67617521	Eh
Dispersion correction	-0.00468717	Eh
Final Single Point Energy	-457.63748602	Eh
Nuclear Repulsion	274.5723192	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF58_orca
O	-2.315226	0.761913	1.047766
H	-1.838729	1.289752	0.360255
H	-3.178403	0.579371	0.674057
H	-1.034636	-1.259190	2.876869
H	0.935197	-3.088625	0.506424
H	0.988470	1.174035	-2.901086
O	-1.145678	2.201875	-0.839578
H	-0.930979	3.087513	-0.543830
O	2.346959	-0.723501	-0.996326
H	1.860306	-1.268793	-0.329908
H	-0.318784	1.858645	-1.260336
H	3.183042	-0.503040	-0.583621
O	1.141071	-2.210803	0.830383
H	0.303976	-1.878732	1.239556
O	-1.132244	-1.429367	1.939055
H	-1.563878	-0.619680	1.569257
O	1.104474	1.395795	-1.976192
H	1.560231	0.615046	-1.574505

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989108
O1	H3	0.958152
H4	O15	0.958114
H5	O13	0.958074
H6	O17	0.958156
O7	H8	0.958080
O7	H11	0.989241
O9	H12	0.958104
O9	H10	0.989084
O13	H14	0.989152
O15	H16	0.989268
O17	H18	0.989260

Total SCF energy

	Value	Units
Total Energy	-457.67618252	Eh
Nuclear Repulsion	274.57231920	Eh
Electronic Energy	-732.24850172	Eh
One Electron Energy	-1178.04978859	Eh
Two Electron Energy	445.80128687	Eh
Potential Energy	-912.68551377	Eh
Kinetic Energy	455.00933125	Eh
Virial Ratio	2.00586109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02738	0.00453	-0.02286
y	-0.00460	0.00079	-0.00381
z	0.01907	-0.00287	0.01620
μ [Debye]			0.07186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67618252	Eh
Dispersion correction	-0.00468717	Eh
Final Single Point Energy	-457.63749333	Eh
Nuclear Repulsion	274.5723192	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