/7H2O/7H2O-solo/gas CONF76

Title:	/7H2O/7H2O-solo/gas CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496343
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.600187	1.514418	-1.788649
H	0.345730	2.166496	-2.441645
H	0.291137	1.847955	-0.924200
H	2.429396	0.602940	-0.260654
O	-1.987964	0.685537	1.663126
H	-1.872461	-0.212957	1.234803
O	-1.612742	-1.564932	0.423405
H	-0.766878	-1.951515	0.696930
H	-2.871918	0.974120	1.430844
H	-1.441732	-1.360260	-0.519206
O	2.237797	0.342121	0.644444
H	1.504841	0.929159	0.899545
O	-0.497125	-1.071814	-2.052820
H	0.232347	-1.632305	-1.765338
H	-0.137515	-0.167377	-2.032694
O	1.178530	-2.149997	0.362679
H	1.591468	-1.276265	0.527789
H	1.765149	-2.801070	0.749568
O	0.008823	2.065598	0.814189
H	-0.795143	1.572722	1.160638
H	0.092267	2.866837	1.333439

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	H3	0.976745
O1	H2	0.957266
H4	O11	0.961218
O5	H9	0.958441
O5	H6	1.002044
O7	H8	0.969406
O7	H10	0.979618
O11	H12	0.973095
O13	H15	0.973515
O13	H14	0.963808
O16	H17	0.980401
O16	H18	0.957967
O19	H21	0.958419
O19	H20	1.004647

Total SCF energy

	Value	Units
Total Energy	-533.96392585	Eh
Nuclear Repulsion	389.73876904	Eh
Electronic Energy	-923.70269489	Eh
One Electron Energy	-1512.76672328	Eh
Two Electron Energy	589.06402839	Eh
Potential Energy	-1064.74258597	Eh
Kinetic Energy	530.77866012	Eh
Virial Ratio	2.00600112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42590	-0.07112	0.35477
y	1.59531	-0.06364	1.53168
z	-0.03573	0.06975	0.03401
μ [Debye]			3.99722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96392585	Eh
Dispersion correction	-0.00719702	Eh
Final Single Point Energy	-533.91427923	Eh
Nuclear Repulsion	389.73876904	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.597995	1.513348	-1.788313
H	0.348184	2.164960	-2.444294
H	0.296115	1.853696	-0.924334
H	2.428825	0.602163	-0.261520
O	-1.987947	0.684836	1.664657
H	-1.871830	-0.213786	1.236130
O	-1.611585	-1.565207	0.424338
H	-0.763916	-1.949580	0.695649
H	-2.872277	0.972274	1.432248
H	-1.443959	-1.361933	-0.518831
O	2.237285	0.339503	0.643045
H	1.505655	0.927719	0.899289
O	-0.497479	-1.070691	-2.053609
H	0.232583	-1.631057	-1.771864
H	-0.137623	-0.166903	-2.031527
O	1.177591	-2.150151	0.365456
H	1.594330	-1.276621	0.524285
H	1.762011	-2.800652	0.755542
O	0.008079	2.065975	0.816384
H	-0.797039	1.572476	1.160170
H	0.089198	2.869039	1.333293

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	H3	0.976436
O1	H2	0.957766
H4	O11	0.961205
O5	H9	0.958475
O5	H6	1.002317
O7	H8	0.969482
O7	H10	0.979279
O11	H12	0.973109
O13	H15	0.973045
O13	H14	0.962487
O16	H17	0.980792
O16	H18	0.957531
O19	H21	0.958482
O19	H20	1.004960

Total SCF energy

	Value	Units
Total Energy	-533.96390382	Eh
Nuclear Repulsion	389.73172702	Eh
Electronic Energy	-923.69563085	Eh
One Electron Energy	-1512.75909020	Eh
Two Electron Energy	589.06345935	Eh
Potential Energy	-1064.74451700	Eh
Kinetic Energy	530.78061318	Eh
Virial Ratio	2.00599738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43481	-0.07147	0.36334
y	1.60360	-0.06467	1.53893
z	-0.04968	0.07165	0.02198
μ [Debye]			4.01957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96390382	Eh
Dispersion correction	-0.0071945	Eh
Final Single Point Energy	-533.91429229	Eh
Nuclear Repulsion	389.73172702	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.602149	1.514594	-1.787109
H	0.354252	2.161316	-2.449615
H	0.290869	1.854940	-0.927210
H	2.425343	0.599224	-0.265565
O	-1.986574	0.682467	1.667066
H	-1.869243	-0.216331	1.237895
O	-1.606757	-1.566644	0.425689
H	-0.753704	-1.943819	0.691808
H	-2.871604	0.967735	1.434283
H	-1.446297	-1.363357	-0.517994
O	2.236965	0.333321	0.638725
H	1.506547	0.921617	0.898591
O	-0.498606	-1.065630	-2.060236
H	0.230612	-1.627301	-1.785831
H	-0.138778	-0.162681	-2.028006
O	1.178585	-2.151418	0.366048
H	1.590647	-1.275032	0.526261
H	1.754845	-2.797426	0.774451
O	0.006231	2.068412	0.819506
H	-0.796718	1.571125	1.165060
H	0.085424	2.874294	1.332378

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	H3	0.975785
O1	H2	0.958445
H4	O11	0.961213
O5	H9	0.958563
O5	H6	1.002892
O7	H8	0.969938
O7	H10	0.978576
O11	H12	0.973208
O13	H15	0.972539
O13	H14	0.960485
O16	H17	0.981588
O16	H18	0.957181
O19	H21	0.958517
O19	H20	1.005698

Total SCF energy

	Value	Units
Total Energy	-533.96382565	Eh
Nuclear Repulsion	389.65691548	Eh
Electronic Energy	-923.62074113	Eh
One Electron Energy	-1512.60300219	Eh
Two Electron Energy	588.98226106	Eh
Potential Energy	-1064.74613369	Eh
Kinetic Energy	530.78230804	Eh
Virial Ratio	2.00599402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41469	-0.06288	0.35181
y	1.60987	-0.06494	1.54493
z	-0.04401	0.06864	0.02463
μ [Debye]			4.02791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96382565	Eh
Dispersion correction	-0.00719408	Eh
Final Single Point Energy	-533.91429988	Eh
Nuclear Repulsion	389.65691548	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.604345	1.515341	-1.786370
H	0.357676	2.160159	-2.450784
H	0.289479	1.855974	-0.927892
H	2.421855	0.598048	-0.267601
O	-1.985258	0.680870	1.668432
H	-1.867084	-0.217703	1.239015
O	-1.603240	-1.567306	0.426754
H	-0.748176	-1.943251	0.689192
H	-2.870761	0.964980	1.435948
H	-1.447016	-1.363998	-0.517431
O	2.235427	0.332220	0.637193
H	1.506996	0.921826	0.899205
O	-0.500914	-1.062130	-2.063647
H	0.227597	-1.627999	-1.794057
H	-0.137532	-0.160502	-2.029752
O	1.176728	-2.151015	0.370469
H	1.593575	-1.275462	0.523751
H	1.748918	-2.796974	0.785135
O	0.004898	2.069216	0.820028
H	-0.797593	1.571803	1.166265
H	0.084268	2.875311	1.332341

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	H3	0.975785
O1	H2	0.958166
H4	O11	0.961287
O5	H9	0.958584
O5	H6	1.002895
O7	H8	0.970228
O7	H10	0.978379
O11	H12	0.973086
O13	H15	0.972691
O13	H14	0.961049
O16	H17	0.981759
O16	H18	0.957399
O19	H21	0.958412
O19	H20	1.005630

Total SCF energy

	Value	Units
Total Energy	-533.96383059	Eh
Nuclear Repulsion	389.66495719	Eh
Electronic Energy	-923.62878777	Eh
One Electron Energy	-1512.62536778	Eh
Two Electron Energy	588.99658001	Eh
Potential Energy	-1064.74526614	Eh
Kinetic Energy	530.78143556	Eh
Virial Ratio	2.00599568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41471	-0.06086	0.35385
y	1.60464	-0.06332	1.54132
z	-0.05192	0.06925	0.01733
μ [Debye]			4.01989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96383059	Eh
Dispersion correction	-0.0071929	Eh
Final Single Point Energy	-533.91430938	Eh
Nuclear Repulsion	389.66495719	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.606857	1.514810	-1.785464
H	0.368421	2.159282	-2.451590
H	0.297433	1.862673	-0.927474
H	2.410087	0.595628	-0.275291
O	-1.980344	0.674781	1.673012
H	-1.858120	-0.223120	1.243773
O	-1.591055	-1.570268	0.429440
H	-0.728008	-1.939121	0.679966
H	-2.867580	0.954531	1.441842
H	-1.448208	-1.361973	-0.515360
O	2.231203	0.330730	0.631565
H	1.506773	0.921691	0.900056
O	-0.509790	-1.053437	-2.075391
H	0.217130	-1.631257	-1.818386
H	-0.136864	-0.154993	-2.037952
O	1.173547	-2.151673	0.377982
H	1.589893	-1.275097	0.527356
H	1.732193	-2.793428	0.820015
O	0.001385	2.070198	0.819857
H	-0.801111	1.573744	1.165606
H	0.080329	2.875708	1.332630

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	H3	0.976165
O1	H2	0.957037
H4	O11	0.961540
O5	H9	0.958586
O5	H6	1.002702
O7	H8	0.971425
O7	H10	0.977977
O11	H12	0.972688
O13	H15	0.973487
O13	H14	0.963504
O16	H17	0.981856
O16	H18	0.958816
O19	H21	0.958131
O19	H20	1.004992

Total SCF energy

	Value	Units
Total Energy	-533.96388304	Eh
Nuclear Repulsion	389.71791234	Eh
Electronic Energy	-923.68179538	Eh
One Electron Energy	-1512.73976957	Eh
Two Electron Energy	589.05797420	Eh
Potential Energy	-1064.73986479	Eh
Kinetic Energy	530.77598175	Eh
Virial Ratio	2.00600611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41515	-0.05433	0.36082
y	1.60977	-0.06313	1.54664
z	-0.04729	0.06613	0.01884
μ [Debye]			4.03709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96388304	Eh
Dispersion correction	-0.007193	Eh
Final Single Point Energy	-533.91431618	Eh
Nuclear Repulsion	389.71791234	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.609066	1.514845	-1.785261
H	0.372729	2.160807	-2.450911
H	0.295760	1.860626	-0.927765
H	2.406549	0.594588	-0.276984
O	-1.978634	0.673338	1.674095
H	-1.854862	-0.224460	1.245054
O	-1.587708	-1.570685	0.429329
H	-0.722743	-1.937679	0.676743
H	-2.866584	0.951363	1.443693
H	-1.448641	-1.361585	-0.515738
O	2.230117	0.331706	0.630913
H	1.504473	0.921144	0.899116
O	-0.511852	-1.051504	-2.078940
H	0.214988	-1.629590	-1.824315
H	-0.139566	-0.152930	-2.038558
O	1.171483	-2.152543	0.384020
H	1.590950	-1.276283	0.527004
H	1.728337	-2.792995	0.828750
O	0.000672	2.071640	0.818060
H	-0.799907	1.573301	1.165581
H	0.079540	2.876303	1.332307

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	H3	0.976230
O1	H2	0.957190
H4	O11	0.961516
O5	H9	0.958560
O5	H6	1.002715
O7	H8	0.971629
O7	H10	0.977862
O11	H12	0.972589
O13	H15	0.973480
O13	H14	0.962971
O16	H17	0.981951
O16	H18	0.958149
O19	H21	0.958203
O19	H20	1.005007

Total SCF energy

	Value	Units
Total Energy	-533.96389965	Eh
Nuclear Repulsion	389.72695048	Eh
Electronic Energy	-923.69085013	Eh
One Electron Energy	-1512.75179829	Eh
Two Electron Energy	589.06094816	Eh
Potential Energy	-1064.74192510	Eh
Kinetic Energy	530.77802545	Eh
Virial Ratio	2.00600227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41180	-0.05166	0.36014
y	1.60564	-0.06267	1.54297
z	-0.05032	0.06641	0.01609
μ [Debye]			4.02753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96389965	Eh
Dispersion correction	-0.00719445	Eh
Final Single Point Energy	-533.91432622	Eh
Nuclear Repulsion	389.72695048	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.612300	1.515067	-1.784232
H	0.382944	2.164797	-2.449637
H	0.291836	1.858203	-0.928234
H	2.401427	0.593215	-0.280662
O	-1.974841	0.670080	1.676725
H	-1.849985	-0.227252	1.246766
O	-1.580070	-1.571768	0.429818
H	-0.711306	-1.935286	0.670595
H	-2.864484	0.945398	1.449807
H	-1.450299	-1.364287	-0.516618
O	2.227613	0.331889	0.628059
H	1.503191	0.922511	0.897237
O	-0.517201	-1.046373	-2.084505
H	0.209834	-1.626190	-1.839798
H	-0.143406	-0.148934	-2.041786
O	1.169975	-2.154937	0.391177
H	1.589346	-1.278252	0.530377
H	1.718539	-2.791243	0.851226
O	-0.000433	2.073565	0.814696
H	-0.798541	1.572157	1.163872
H	0.077721	2.877043	1.331309

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	H3	0.976305
O1	H2	0.957871
H4	O11	0.961393
O5	H9	0.958518
O5	H6	1.002825
O7	H8	0.972044
O7	H10	0.977563
O11	H12	0.972666
O13	H15	0.973111
O13	H14	0.961587
O16	H17	0.981746
O16	H18	0.957838
O19	H21	0.958423
O19	H20	1.005142

Total SCF energy

	Value	Units
Total Energy	-533.96391657	Eh
Nuclear Repulsion	389.77171422	Eh
Electronic Energy	-923.73563080	Eh
One Electron Energy	-1512.84133664	Eh
Two Electron Energy	589.10570585	Eh
Potential Energy	-1064.74471676	Eh
Kinetic Energy	530.78080019	Eh
Virial Ratio	2.00599705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40131	-0.04606	0.35525
y	1.60382	-0.06318	1.54064
z	-0.04913	0.06517	0.01604
μ [Debye]			4.01896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96391657	Eh
Dispersion correction	-0.00719538	Eh
Final Single Point Energy	-533.91433545	Eh
Nuclear Repulsion	389.77171422	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.613150	1.515246	-1.784791
H	0.391950	2.169840	-2.448510
H	0.293855	1.859138	-0.928593
H	2.397507	0.591282	-0.283973
O	-1.971103	0.665914	1.679165
H	-1.845157	-0.231113	1.248416
O	-1.574762	-1.574142	0.429641
H	-0.702306	-1.932580	0.666396
H	-2.862367	0.938743	1.455573
H	-1.449551	-1.362614	-0.515944
O	2.226293	0.332121	0.625862
H	1.501343	0.922484	0.894322
O	-0.523494	-1.041728	-2.090941
H	0.204570	-1.624078	-1.857576
H	-0.148289	-0.145210	-2.045026
O	1.169786	-2.157739	0.398719
H	1.587926	-1.279980	0.534168
H	1.709989	-2.789092	0.875116
O	-0.002493	2.074479	0.811684
H	-0.797891	1.570665	1.163708
H	0.075189	2.877770	1.328782

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	H3	0.976364
O1	H2	0.958095
H4	O11	0.961394
O5	H9	0.958530
O5	H6	1.003028
O7	H8	0.972476
O7	H10	0.977012
O11	H12	0.972703
O13	H15	0.972950
O13	H14	0.961076
O16	H17	0.981656
O16	H18	0.957800
O19	H21	0.958489
O19	H20	1.005190

Total SCF energy

	Value	Units
Total Energy	-533.96387203	Eh
Nuclear Repulsion	389.71778234	Eh
Electronic Energy	-923.68165436	Eh
One Electron Energy	-1512.72909703	Eh
Two Electron Energy	589.04744267	Eh
Potential Energy	-1064.74516236	Eh
Kinetic Energy	530.78129033	Eh
Virial Ratio	2.00599603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40121	-0.04429	0.35692
y	1.61224	-0.06590	1.54634
z	-0.04313	0.06201	0.01888
μ [Debye]			4.03410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96387203	Eh
Dispersion correction	-0.00719333	Eh
Final Single Point Energy	-533.91434029	Eh
Nuclear Repulsion	389.71778234	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF76_orca
O	0.613150	1.515246	-1.784791
H	0.391950	2.169840	-2.448510
H	0.293855	1.859138	-0.928593
H	2.397507	0.591282	-0.283973
O	-1.971103	0.665914	1.679165
H	-1.845157	-0.231113	1.248416
O	-1.574762	-1.574142	0.429641
H	-0.702306	-1.932580	0.666396
H	-2.862367	0.938743	1.455573
H	-1.449551	-1.362614	-0.515944
O	2.226293	0.332121	0.625862
H	1.501343	0.922484	0.894322
O	-0.523494	-1.041728	-2.090941
H	0.204570	-1.624078	-1.857576
H	-0.148289	-0.145210	-2.045026
O	1.169786	-2.157739	0.398719
H	1.587926	-1.279980	0.534168
H	1.709989	-2.789092	0.875116
O	-0.002493	2.074479	0.811684
H	-0.797891	1.570665	1.163708
H	0.075189	2.877770	1.328782

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	H3	0.976364
O1	H2	0.958095
H4	O11	0.961394
O5	H9	0.958530
O5	H6	1.003028
O7	H8	0.972476
O7	H10	0.977012
O11	H12	0.972703
O13	H15	0.972950
O13	H14	0.961076
O16	H17	0.981656
O16	H18	0.957800
O19	H21	0.958489
O19	H20	1.005190

Total SCF energy

	Value	Units
Total Energy	-533.96388083	Eh
Nuclear Repulsion	389.71778234	Eh
Electronic Energy	-923.68166317	Eh
One Electron Energy	-1512.72950501	Eh
Two Electron Energy	589.04784184	Eh
Potential Energy	-1064.74572695	Eh
Kinetic Energy	530.78184612	Eh
Virial Ratio	2.00599500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40121	-0.04424	0.35697
y	1.61224	-0.06589	1.54635
z	-0.04313	0.06205	0.01892
μ [Debye]			4.03417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96388083	Eh
Dispersion correction	-0.00719333	Eh
Final Single Point Energy	-533.91434909	Eh
Nuclear Repulsion	389.71778234	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