/7H2O/7H2O-solo/gas CONF21

Title:	/7H2O/7H2O-solo/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496221
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 CONF21_orca
O	1.280998	0.449055	-1.456408
H	1.645057	0.908805	-0.688448
H	1.456644	-0.488606	-1.299606
H	0.621443	2.227251	1.071532
O	0.184608	-0.776812	1.655872
H	-0.538524	-0.413784	1.117287
O	-1.322106	0.380039	-0.533326
H	-0.464303	0.451783	-1.003501
H	0.777255	-0.015191	1.753347
H	-1.717129	-0.448772	-0.859453
O	1.474284	1.751339	1.193801
H	2.022508	2.312322	1.744647
O	-1.685708	-2.297405	-1.264760
H	-0.742335	-2.456046	-1.089853
H	-2.155729	-2.836871	-0.627164
O	1.012301	-2.281600	-0.375486
H	1.600601	-3.004916	-0.153150
H	0.791659	-1.813768	0.468746
O	-0.991244	2.777350	0.710071
H	-1.371090	1.965719	0.320930
H	-1.018705	3.427662	0.005121

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	0.966267
O1	H3	0.966771
H4	O11	0.984266
O5	H9	0.969948
O5	H6	0.971999
O7	H8	0.980835
O7	H10	0.974335
O11	H12	0.958479
O13	H14	0.972477
O13	H15	0.958369
O16	H17	0.958497
O16	H18	0.990090
O19	H20	0.976964
O19	H21	0.959486

Total SCF energy

	Value	Units
Total Energy	-533.96649832	Eh
Nuclear Repulsion	394.08379662	Eh
Electronic Energy	-928.05029494	Eh
One Electron Energy	-1521.22217989	Eh
Two Electron Energy	593.17188495	Eh
Potential Energy	-1064.70110016	Eh
Kinetic Energy	530.73460184	Eh
Virial Ratio	2.00608948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83326	-0.11123	0.72203
y	-0.15677	0.09772	-0.05905
z	0.74988	-0.07243	0.67744
μ [Debye]			2.52105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96649832	Eh
Dispersion correction	-0.00775794	Eh
Final Single Point Energy	-533.9139842	Eh
Nuclear Repulsion	394.08379662	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.282487	0.449792	-1.454825
H	1.645647	0.909555	-0.686260
H	1.457812	-0.487660	-1.296765
H	0.616793	2.224422	1.077499
O	0.187122	-0.774928	1.652792
H	-0.535964	-0.412840	1.113382
O	-1.319833	0.382189	-0.537315
H	-0.461657	0.447482	-1.007865
H	0.779760	-0.012953	1.746261
H	-1.713592	-0.451558	-0.852383
O	1.474717	1.754965	1.189312
H	2.022284	2.312314	1.743498
O	-1.684838	-2.295391	-1.265890
H	-0.742286	-2.456020	-1.090110
H	-2.156072	-2.830981	-0.626171
O	1.007307	-2.281291	-0.373406
H	1.593499	-3.005815	-0.151879
H	0.790542	-1.811026	0.470565
O	-0.990776	2.772161	0.710995
H	-1.370289	1.961665	0.320776
H	-1.022174	3.423479	0.007992

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	0.966416
O1	H3	0.966715
H4	O11	0.984340
O5	H9	0.969826
O5	H6	0.972072
O7	H8	0.980891
O7	H10	0.974396
O11	H12	0.957909
O13	H14	0.972165
O13	H15	0.958206
O16	H17	0.957930
O16	H18	0.990163
O19	H20	0.976322
O19	H21	0.958861

Total SCF energy

	Value	Units
Total Energy	-533.96666030	Eh
Nuclear Repulsion	394.38524085	Eh
Electronic Energy	-928.35190115	Eh
One Electron Energy	-1521.81317725	Eh
Two Electron Energy	593.46127610	Eh
Potential Energy	-1064.71030770	Eh
Kinetic Energy	530.74364740	Eh
Virial Ratio	2.00607264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82564	-0.10936	0.71628
y	-0.17058	0.10177	-0.06880
z	0.77011	-0.07471	0.69540
μ [Debye]			2.54355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9666603	Eh
Dispersion correction	-0.00777013	Eh
Final Single Point Energy	-533.91399927	Eh
Nuclear Repulsion	394.38524085	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.284235	0.449272	-1.453242
H	1.644316	0.911883	-0.684563
H	1.462068	-0.487100	-1.292069
H	0.616603	2.228375	1.067639
O	0.191325	-0.772511	1.648427
H	-0.531991	-0.408808	1.110267
O	-1.314808	0.380154	-0.539274
H	-0.458096	0.449588	-1.012383
H	0.785001	-0.010985	1.738744
H	-1.707172	-0.452966	-0.857592
O	1.471220	1.755665	1.191117
H	2.020557	2.313637	1.741936
O	-1.684419	-2.291356	-1.264416
H	-0.742382	-2.454820	-1.088966
H	-2.156559	-2.823721	-0.622882
O	1.001063	-2.281531	-0.371007
H	1.582914	-3.008980	-0.149758
H	0.785769	-1.809855	0.473015
O	-0.992840	2.762417	0.716599
H	-1.367827	1.952595	0.321568
H	-1.028483	3.416614	0.017097

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	0.966713
O1	H3	0.966640
H4	O11	0.984414
O5	H9	0.969809
O5	H6	0.972153
O7	H8	0.981126
O7	H10	0.974354
O11	H12	0.957343
O13	H14	0.972079
O13	H15	0.958068
O16	H17	0.957436
O16	H18	0.990557
O19	H20	0.975949
O19	H21	0.958409

Total SCF energy

	Value	Units
Total Energy	-533.96693251	Eh
Nuclear Repulsion	394.87625117	Eh
Electronic Energy	-928.84318367	Eh
One Electron Energy	-1522.79335663	Eh
Two Electron Energy	593.95017296	Eh
Potential Energy	-1064.71928150	Eh
Kinetic Energy	530.75234900	Eh
Virial Ratio	2.00605665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82667	-0.11174	0.71493
y	-0.15712	0.10166	-0.05546
z	0.75382	-0.06995	0.68387
μ [Debye]			2.51865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96693251	Eh
Dispersion correction	-0.00778734	Eh
Final Single Point Energy	-533.914003	Eh
Nuclear Repulsion	394.87625117	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.286064	0.449441	-1.453905
H	1.645065	0.912209	-0.684830
H	1.462706	-0.487120	-1.292222
H	0.614095	2.226715	1.071078
O	0.193217	-0.770599	1.646845
H	-0.530878	-0.406687	1.109703
O	-1.314112	0.378794	-0.540656
H	-0.456148	0.451497	-1.011376
H	0.786007	-0.008234	1.738770
H	-1.705450	-0.452974	-0.864399
O	1.471643	1.756776	1.187683
H	2.020706	2.313000	1.741059
O	-1.684981	-2.290251	-1.263428
H	-0.742550	-2.452188	-1.086443
H	-2.157380	-2.821635	-0.621104
O	1.000729	-2.283021	-0.371042
H	1.580278	-3.012123	-0.147846
H	0.784380	-1.809669	0.472368
O	-0.994255	2.759857	0.718302
H	-1.366889	1.948641	0.322328
H	-1.031747	3.415140	0.019394

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	0.966702
O1	H3	0.966690
H4	O11	0.984798
O5	H9	0.970078
O5	H6	0.972248
O7	H8	0.981308
O7	H10	0.974573
O11	H12	0.957643
O13	H14	0.972483
O13	H15	0.958181
O16	H17	0.957749
O16	H18	0.991065
O19	H20	0.976587
O19	H21	0.958788

Total SCF energy

	Value	Units
Total Energy	-533.96700324	Eh
Nuclear Repulsion	394.92211886	Eh
Electronic Energy	-928.88912210	Eh
One Electron Energy	-1522.88634039	Eh
Two Electron Energy	593.99721828	Eh
Potential Energy	-1064.71350049	Eh
Kinetic Energy	530.74649725	Eh
Virial Ratio	2.00606788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82036	-0.11045	0.70991
y	-0.15434	0.10148	-0.05285
z	0.76484	-0.07158	0.69326
μ [Debye]			2.52571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96700324	Eh
Dispersion correction	-0.00779012	Eh
Final Single Point Energy	-533.91400857	Eh
Nuclear Repulsion	394.92211886	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.289816	0.450669	-1.454795
H	1.648786	0.912237	-0.685151
H	1.464683	-0.486605	-1.294870
H	0.613725	2.227289	1.070713
O	0.193229	-0.768219	1.646018
H	-0.529993	-0.405762	1.106450
O	-1.314052	0.380421	-0.545986
H	-0.453125	0.449330	-1.012125
H	0.786255	-0.005577	1.738897
H	-1.704270	-0.454718	-0.864486
O	1.471504	1.756488	1.186374
H	2.020956	2.313220	1.739877
O	-1.685108	-2.288582	-1.263426
H	-0.742563	-2.449846	-1.082557
H	-2.160012	-2.816579	-0.619763
O	0.999409	-2.286324	-0.370530
H	1.576085	-3.017733	-0.144763
H	0.787710	-1.806620	0.471303
O	-0.996877	2.755566	0.721371
H	-1.368240	1.943988	0.322294
H	-1.037412	3.414929	0.025477

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	0.966569
O1	H3	0.966766
H4	O11	0.985300
O5	H9	0.970530
O5	H6	0.972398
O7	H8	0.981442
O7	H10	0.975279
O11	H12	0.958235
O13	H14	0.973196
O13	H15	0.958445
O16	H17	0.958376
O16	H18	0.991774
O19	H20	0.977666
O19	H21	0.959516

Total SCF energy

	Value	Units
Total Energy	-533.96702354	Eh
Nuclear Repulsion	394.87290727	Eh
Electronic Energy	-928.83993081	Eh
One Electron Energy	-1522.78838454	Eh
Two Electron Energy	593.94845373	Eh
Potential Energy	-1064.70151748	Eh
Kinetic Energy	530.73449393	Eh
Virial Ratio	2.00609067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82133	-0.10913	0.71220
y	-0.15189	0.09986	-0.05204
z	0.77680	-0.07400	0.70280
μ [Debye]			2.54670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96702354	Eh
Dispersion correction	-0.0077901	Eh
Final Single Point Energy	-533.91401024	Eh
Nuclear Repulsion	394.87290727	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.291396	0.450477	-1.454955
H	1.650819	0.912210	-0.685623
H	1.469198	-0.486449	-1.297021
H	0.612446	2.225790	1.072284
O	0.194477	-0.766300	1.645308
H	-0.529927	-0.405368	1.106417
O	-1.311557	0.380534	-0.547441
H	-0.452587	0.450582	-1.016699
H	0.787202	-0.003201	1.736321
H	-1.702466	-0.454973	-0.864632
O	1.472176	1.757462	1.184778
H	2.020424	2.314604	1.738984
O	-1.683819	-2.285945	-1.261640
H	-0.741897	-2.451278	-1.080644
H	-2.161232	-2.812738	-0.618883
O	0.998831	-2.285427	-0.369854
H	1.571488	-3.020098	-0.144420
H	0.784459	-1.809569	0.473192
O	-0.998468	2.751964	0.723205
H	-1.368589	1.941111	0.321335
H	-1.041867	3.414185	0.030333

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	0.966568
O1	H3	0.966637
H4	O11	0.985455
O5	H9	0.970529
O5	H6	0.972336
O7	H8	0.981295
O7	H10	0.975444
O11	H12	0.958190
O13	H14	0.973299
O13	H15	0.958421
O16	H17	0.958383
O16	H18	0.991525
O19	H20	0.977738
O19	H21	0.959423

Total SCF energy

	Value	Units
Total Energy	-533.96707717	Eh
Nuclear Repulsion	394.99919734	Eh
Electronic Energy	-928.96627451	Eh
One Electron Energy	-1523.05269196	Eh
Two Electron Energy	594.08641745	Eh
Potential Energy	-1064.70275024	Eh
Kinetic Energy	530.73567307	Eh
Virial Ratio	2.00608854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80856	-0.10663	0.70193
y	-0.15875	0.09961	-0.05914
z	0.77588	-0.07519	0.70068
μ [Debye]			2.52542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96707717	Eh
Dispersion correction	-0.00779177	Eh
Final Single Point Energy	-533.91401019	Eh
Nuclear Repulsion	394.99919734	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.293650	0.449760	-1.456775
H	1.650031	0.912511	-0.686521
H	1.471082	-0.486662	-1.296824
H	0.611493	2.224095	1.072084
O	0.194790	-0.765864	1.644519
H	-0.529222	-0.404180	1.106025
O	-1.309731	0.381030	-0.549316
H	-0.451239	0.452915	-1.018900
H	0.788100	-0.003389	1.734417
H	-1.699418	-0.454284	-0.867648
O	1.472217	1.758161	1.185043
H	2.018737	2.316525	1.739025
O	-1.684552	-2.284474	-1.259295
H	-0.742726	-2.450656	-1.080272
H	-2.161294	-2.811819	-0.616876
O	0.995668	-2.287802	-0.368726
H	1.568201	-3.021792	-0.143151
H	0.786836	-1.808070	0.473091
O	-0.999889	2.749752	0.725105
H	-1.366970	1.939032	0.321352
H	-1.045252	3.412789	0.034016

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	0.966663
O1	H3	0.966412
H4	O11	0.985241
O5	H9	0.970292
O5	H6	0.972103
O7	H8	0.981165
O7	H10	0.975162
O11	H12	0.957784
O13	H14	0.972986
O13	H15	0.958164
O16	H17	0.957820
O16	H18	0.991166
O19	H20	0.977257
O19	H21	0.958791

Total SCF energy

	Value	Units
Total Energy	-533.96706515	Eh
Nuclear Repulsion	395.04187875	Eh
Electronic Energy	-929.00894390	Eh
One Electron Energy	-1523.12881119	Eh
Two Electron Energy	594.11986729	Eh
Potential Energy	-1064.71113103	Eh
Kinetic Energy	530.74406587	Eh
Virial Ratio	2.00607261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81076	-0.10749	0.70328
y	-0.15325	0.09769	-0.05556
z	0.77302	-0.07448	0.69854
μ [Debye]			2.52349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96706515	Eh
Dispersion correction	-0.00779335	Eh
Final Single Point Energy	-533.91401011	Eh
Nuclear Repulsion	395.04187875	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.296687	0.450473	-1.458401
H	1.651651	0.912834	-0.687279
H	1.471912	-0.486117	-1.297472
H	0.611647	2.225023	1.069955
O	0.195713	-0.765131	1.644053
H	-0.527396	-0.403134	1.104682
O	-1.309343	0.382587	-0.553274
H	-0.449305	0.452183	-1.020235
H	0.789385	-0.003042	1.734017
H	-1.697404	-0.454772	-0.868302
O	1.471553	1.758558	1.185110
H	2.017658	2.317348	1.739002
O	-1.684721	-2.284131	-1.258651
H	-0.743001	-2.448575	-1.077631
H	-2.161951	-2.809816	-0.615238
O	0.996236	-2.288891	-0.368787
H	1.565598	-3.024653	-0.141060
H	0.783324	-1.810491	0.472554
O	-1.001591	2.747466	0.727400
H	-1.366637	1.937111	0.321226
H	-1.049501	3.412753	0.038730

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	0.966647
O1	H3	0.966335
H4	O11	0.985032
O5	H9	0.970216
O5	H6	0.972034
O7	H8	0.981102
O7	H10	0.975194
O11	H12	0.957744
O13	H14	0.972958
O13	H15	0.958162
O16	H17	0.957799
O16	H18	0.990986
O19	H20	0.977196
O19	H21	0.958733

Total SCF energy

	Value	Units
Total Energy	-533.96702964	Eh
Nuclear Repulsion	394.99049231	Eh
Electronic Energy	-928.95752194	Eh
One Electron Energy	-1523.01657827	Eh
Two Electron Energy	594.05905632	Eh
Potential Energy	-1064.71251909	Eh
Kinetic Energy	530.74548946	Eh
Virial Ratio	2.00606984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80482	-0.10544	0.69938
y	-0.15416	0.09664	-0.05752
z	0.78080	-0.07524	0.70556
μ [Debye]			2.52939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96702964	Eh
Dispersion correction	-0.00779268	Eh
Final Single Point Energy	-533.91401065	Eh
Nuclear Repulsion	394.99049231	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF21_orca
O	1.296687	0.450473	-1.458401
H	1.651651	0.912834	-0.687279
H	1.471912	-0.486117	-1.297472
H	0.611647	2.225023	1.069955
O	0.195713	-0.765131	1.644053
H	-0.527396	-0.403134	1.104682
O	-1.309343	0.382587	-0.553274
H	-0.449305	0.452183	-1.020235
H	0.789385	-0.003042	1.734017
H	-1.697404	-0.454772	-0.868302
O	1.471553	1.758558	1.185110
H	2.017658	2.317348	1.739002
O	-1.684721	-2.284131	-1.258651
H	-0.743001	-2.448575	-1.077631
H	-2.161951	-2.809816	-0.615238
O	0.996236	-2.288891	-0.368787
H	1.565598	-3.024653	-0.141060
H	0.783324	-1.810491	0.472554
O	-1.001591	2.747466	0.727400
H	-1.366637	1.937111	0.321226
H	-1.049501	3.412753	0.038730

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	0.966647
O1	H3	0.966335
H4	O11	0.985032
O5	H9	0.970216
O5	H6	0.972034
O7	H8	0.981102
O7	H10	0.975194
O11	H12	0.957744
O13	H14	0.972958
O13	H15	0.958162
O16	H17	0.957799
O16	H18	0.990986
O19	H20	0.977196
O19	H21	0.958733

Total SCF energy

	Value	Units
Total Energy	-533.96702921	Eh
Nuclear Repulsion	394.99049231	Eh
Electronic Energy	-928.95752152	Eh
One Electron Energy	-1523.01673434	Eh
Two Electron Energy	594.05921282	Eh
Potential Energy	-1064.71249847	Eh
Kinetic Energy	530.74546926	Eh
Virial Ratio	2.00606988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80482	-0.10538	0.69944
y	-0.15416	0.09667	-0.05749
z	0.78080	-0.07528	0.70552
μ [Debye]			2.52940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96702921	Eh
Dispersion correction	-0.00779268	Eh
Final Single Point Energy	-533.91401023	Eh
Nuclear Repulsion	394.99049231	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