/9H2O/9Agua-BF3/gas CONF27

Title:	/9H2O/9Agua-BF3/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498070
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.053996	-1.834784	-1.007505
F	0.690378	-1.818372	-2.242590
F	-1.178060	-1.169841	-1.106607
F	-0.101077	-3.087864	-0.491090
O	0.955691	-1.056142	-0.041082
H	0.659579	-1.075525	0.928107
H	1.141465	-0.084453	-0.311297
H	-0.771345	1.839349	2.466737
H	1.850690	-0.408146	-3.059297
H	1.924593	3.690527	1.310638
O	1.355224	1.337443	-0.788227
H	1.816475	1.188827	-1.646884
O	0.097686	-0.922310	2.370380
H	0.126428	0.054866	2.656818
H	0.431447	1.656885	-0.996327
H	0.515005	-1.448428	3.056279
O	2.410894	0.379308	-3.073484
H	3.307561	0.050647	-2.979855
O	0.043440	1.559326	2.914451
H	0.777979	2.043231	2.474880
O	2.012797	2.751533	1.480189
H	1.929594	2.311500	0.613832
O	-1.157036	1.951490	-1.212734
H	-1.488114	1.159525	-1.644963
H	-1.603509	1.971683	-0.341647
O	-2.296697	1.754898	1.279375
H	-3.101760	2.226634	1.501857
H	-2.499244	0.783788	1.365437
O	-2.610805	-0.852477	1.484286
H	-1.792906	-1.094279	1.948628
H	-2.491162	-1.218580	0.600460

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.364163
B1	F3	1.403543
B1	F2	1.389491
B1	O5	1.534050
O5	H7	1.025528
O5	H6	1.013600
H8	O19	0.970946
H9	O17	0.966496
H10	O21	0.958247
O11	H12	0.985967
O11	H15	0.999356
O13	H14	1.018698
O13	H16	0.959902
O17	H18	0.959581
O19	H20	0.983328
O21	H22	0.975257
O23	H24	0.961064
O23	H25	0.979050
O26	H28	0.995734
O26	H27	0.959249
O29	H31	0.964103
O29	H30	0.971103

Total SCF energy

	Value	Units
Total Energy	-1010.56081726	Eh
Nuclear Repulsion	1090.84010046	Eh
Electronic Energy	-2101.40091772	Eh
One Electron Energy	-3574.15879588	Eh
Two Electron Energy	1472.75787816	Eh
Potential Energy	-2014.97876052	Eh
Kinetic Energy	1004.41794326	Eh
Virial Ratio	2.00611585

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02145	-0.76120	0.26025
y	20.57220	-19.21098	1.36122
z	12.14445	-11.47399	0.67046
μ [Debye]			3.91319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56081726	Eh
Dispersion correction	-0.01349115	Eh
Final Single Point Energy	-1010.46267619	Eh
Nuclear Repulsion	1090.84010046	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.052177	-1.836539	-1.009253
F	0.688275	-1.817438	-2.244113
F	-1.181459	-1.174958	-1.108977
F	-0.099980	-3.089737	-0.493844
O	0.950393	-1.055843	-0.041415
H	0.655890	-1.075426	0.928243
H	1.137693	-0.084354	-0.311431
H	-0.770744	1.839692	2.467228
H	1.852376	-0.405455	-3.061176
H	1.924507	3.690810	1.309744
O	1.354717	1.337621	-0.787510
H	1.819148	1.189104	-1.644221
O	0.097877	-0.921802	2.372681
H	0.132349	0.056361	2.655474
H	0.431370	1.656058	-0.999499
H	0.518444	-1.446918	3.057323
O	2.413256	0.381285	-3.071899
H	3.309376	0.051231	-2.979278
O	0.043497	1.559697	2.915843
H	0.778254	2.044036	2.477225
O	2.012177	2.751947	1.480408
H	1.929331	2.310785	0.614553
O	-1.156457	1.952707	-1.213602
H	-1.487262	1.158599	-1.642895
H	-1.602306	1.973558	-0.342445
O	-2.294524	1.754624	1.279773
H	-3.101109	2.224867	1.500104
H	-2.498520	0.782895	1.357219
O	-2.611804	-0.851924	1.487218
H	-1.795105	-1.095014	1.952597
H	-2.492612	-1.220207	0.604735

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.363563
B1	F3	1.403386
B1	F2	1.389196
B1	O5	1.533945
O5	H7	1.025564
O5	H6	1.013584
H8	O19	0.970897
H9	O17	0.966261
H10	O21	0.958267
O11	H12	0.985752
O11	H15	0.999455
O13	H14	1.018805
O13	H16	0.959874
O17	H18	0.959451
O19	H20	0.983279
O21	H22	0.975291
O23	H24	0.961422
O23	H25	0.978841
O26	H28	0.995926
O26	H27	0.959298
O29	H31	0.963647
O29	H30	0.970911

Total SCF energy

	Value	Units
Total Energy	-1010.56074803	Eh
Nuclear Repulsion	1090.61555257	Eh
Electronic Energy	-2101.17630060	Eh
One Electron Energy	-3573.70846917	Eh
Two Electron Energy	1472.53216857	Eh
Potential Energy	-2014.98237278	Eh
Kinetic Energy	1004.42162475	Eh
Virial Ratio	2.00611210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04218	-0.77492	0.26726
y	20.58442	-19.22660	1.35782
z	12.15283	-11.49147	0.66136
μ [Debye]			3.89857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56074803	Eh
Dispersion correction	-0.01348565	Eh
Final Single Point Energy	-1010.46269927	Eh
Nuclear Repulsion	1090.61555257	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.045971	-1.840379	-1.013225
F	0.681718	-1.814194	-2.247460
F	-1.191661	-1.186587	-1.113131
F	-0.098391	-3.094240	-0.500291
O	0.937287	-1.054987	-0.043097
H	0.647871	-1.074689	0.927970
H	1.128993	-0.084442	-0.312977
H	-0.769249	1.839729	2.467645
H	1.857490	-0.398310	-3.065152
H	1.924510	3.691528	1.308207
O	1.354471	1.337561	-0.786168
H	1.822181	1.190331	-1.640802
O	0.101243	-0.920762	2.377644
H	0.131990	0.057799	2.660482
H	0.432251	1.657695	-1.001736
H	0.528566	-1.443462	3.059917
O	2.420503	0.386460	-3.069120
H	3.315175	0.052906	-2.977154
O	0.044589	1.560882	2.917770
H	0.779249	2.045378	2.479633
O	2.012560	2.752932	1.480299
H	1.927789	2.310062	0.615454
O	-1.154200	1.952719	-1.218857
H	-1.485577	1.153741	-1.640101
H	-1.598634	1.977537	-0.347459
O	-2.290701	1.753352	1.274121
H	-3.098213	2.221827	1.495198
H	-2.492122	0.781491	1.359600
O	-2.613720	-0.851490	1.489916
H	-1.800890	-1.095367	1.961106
H	-2.491796	-1.224757	0.610706

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.362391
B1	F3	1.403267
B1	F2	1.388595
B1	O5	1.533764
O5	H7	1.025448
O5	H6	1.013470
H8	O19	0.970928
H9	O17	0.965849
H10	O21	0.958296
O11	H12	0.985306
O11	H15	0.999722
O13	H14	1.019080
O13	H16	0.959852
O17	H18	0.959247
O19	H20	0.983070
O21	H22	0.975334
O23	H24	0.962093
O23	H25	0.978505
O26	H28	0.996188
O26	H27	0.959385
O29	H31	0.962914
O29	H30	0.970664

Total SCF energy

	Value	Units
Total Energy	-1010.56055462	Eh
Nuclear Repulsion	1090.12397490	Eh
Electronic Energy	-2100.68452952	Eh
One Electron Energy	-3572.72547654	Eh
Two Electron Energy	1472.04094702	Eh
Potential Energy	-2014.98770113	Eh
Kinetic Energy	1004.42714650	Eh
Virial Ratio	2.00610637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09535	-0.82077	0.27457
y	20.61570	-19.25963	1.35607
z	12.20086	-11.52961	0.67125
μ [Debye]			3.90883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56055462	Eh
Dispersion correction	-0.01347328	Eh
Final Single Point Energy	-1010.46271385	Eh
Nuclear Repulsion	1090.1239749	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.037589	-1.841522	-1.015313
F	0.675385	-1.809269	-2.248243
F	-1.203317	-1.192918	-1.114236
F	-0.100782	-3.097075	-0.504522
O	0.926568	-1.054241	-0.044427
H	0.641154	-1.073922	0.927655
H	1.123389	-0.085133	-0.314581
H	-0.767352	1.841033	2.468695
H	1.862706	-0.391922	-3.067602
H	1.924728	3.692045	1.307400
O	1.354516	1.337063	-0.784818
H	1.823715	1.191017	-1.638915
O	0.103865	-0.919492	2.381137
H	0.132319	0.059026	2.664270
H	0.433315	1.659955	-1.000993
H	0.537622	-1.440426	3.060793
O	2.427942	0.391303	-3.068379
H	3.321575	0.055257	-2.973819
O	0.046014	1.562542	2.919829
H	0.780835	2.046642	2.481495
O	2.013143	2.753722	1.480553
H	1.926341	2.309779	0.616377
O	-1.152741	1.948224	-1.223535
H	-1.484866	1.148212	-1.641597
H	-1.597246	1.975708	-0.351882
O	-2.286242	1.752038	1.272365
H	-3.094541	2.219944	1.491713
H	-2.489131	0.780262	1.355103
O	-2.613206	-0.851732	1.492873
H	-1.803250	-1.097889	1.967444
H	-2.490766	-1.227957	0.614256

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.362522
B1	F3	1.403681
B1	F2	1.388503
B1	O5	1.533856
O5	H7	1.025130
O5	H6	1.013307
H8	O19	0.970898
H9	O17	0.965885
H10	O21	0.958253
O11	H12	0.985372
O11	H15	0.999801
O13	H14	1.019054
O13	H16	0.959922
O17	H18	0.959400
O19	H20	0.983083
O21	H22	0.975408
O23	H24	0.961822
O23	H25	0.978836
O26	H28	0.996172
O26	H27	0.959373
O29	H31	0.963589
O29	H30	0.970484

Total SCF energy

	Value	Units
Total Energy	-1010.56045005	Eh
Nuclear Repulsion	1089.84089915	Eh
Electronic Energy	-2100.40134919	Eh
One Electron Energy	-3572.16196978	Eh
Two Electron Energy	1471.76062058	Eh
Potential Energy	-2014.98346315	Eh
Kinetic Energy	1004.42301311	Eh
Virial Ratio	2.00611041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15978	-0.88109	0.27870
y	20.62571	-19.26988	1.35584
z	12.21803	-11.54975	0.66828
μ [Debye]			3.90690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56045005	Eh
Dispersion correction	-0.01346762	Eh
Final Single Point Energy	-1010.46271901	Eh
Nuclear Repulsion	1089.84089915	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.026459	-1.840791	-1.016926
F	0.665853	-1.802238	-2.248933
F	-1.218147	-1.197835	-1.114193
F	-0.107324	-3.098706	-0.509052
O	0.913795	-1.052593	-0.044956
H	0.632192	-1.072468	0.928008
H	1.116241	-0.085070	-0.315310
H	-0.765584	1.841716	2.469689
H	1.870191	-0.384953	-3.070854
H	1.924962	3.692619	1.306435
O	1.354116	1.337197	-0.783687
H	1.830030	1.192076	-1.634466
O	0.105584	-0.918046	2.385521
H	0.138197	0.061093	2.665334
H	0.433443	1.656935	-1.006619
H	0.548555	-1.436546	3.061221
O	2.436897	0.397279	-3.066765
H	3.329714	0.059559	-2.968490
O	0.047074	1.564843	2.923047
H	0.782074	2.048811	2.484604
O	2.012841	2.754590	1.481320
H	1.925628	2.309134	0.617859
O	-1.152725	1.941423	-1.229252
H	-1.483158	1.140713	-1.646352
H	-1.596321	1.969163	-0.356886
O	-2.281838	1.749974	1.268894
H	-3.089844	2.218414	1.488013
H	-2.484065	0.778779	1.358653
O	-2.612364	-0.853471	1.494853
H	-1.805023	-1.101195	1.972656
H	-2.488140	-1.230123	0.615922

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.363152
B1	F3	1.404243
B1	F2	1.388579
B1	O5	1.534062
O5	H7	1.024781
O5	H6	1.013091
H8	O19	0.970879
H9	O17	0.965950
H10	O21	0.958231
O11	H12	0.985586
O11	H15	0.999785
O13	H14	1.018858
O13	H16	0.960019
O17	H18	0.959601
O19	H20	0.983200
O21	H22	0.975501
O23	H24	0.961403
O23	H25	0.979066
O26	H28	0.996078
O26	H27	0.959335
O29	H31	0.964271
O29	H30	0.970290

Total SCF energy

	Value	Units
Total Energy	-1010.56036482	Eh
Nuclear Repulsion	1089.63260062	Eh
Electronic Energy	-2100.19296544	Eh
One Electron Energy	-3571.74487809	Eh
Two Electron Energy	1471.55191265	Eh
Potential Energy	-2014.97849682	Eh
Kinetic Energy	1004.41813200	Eh
Virial Ratio	2.00611521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26895	-0.96432	0.30463
y	20.61946	-19.26616	1.35330
z	12.23088	-11.56796	0.66292
μ [Debye]			3.90783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56036482	Eh
Dispersion correction	-0.01346545	Eh
Final Single Point Energy	-1010.46271532	Eh
Nuclear Repulsion	1089.63260062	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.023535	-1.838742	-1.017282
F	0.661982	-1.800340	-2.249693
F	-1.220935	-1.195756	-1.114359
F	-0.112432	-3.096748	-0.509755
O	0.911127	-1.051514	-0.044745
H	0.629759	-1.071190	0.928308
H	1.114499	-0.084305	-0.315300
H	-0.764084	1.842079	2.469911
H	1.874108	-0.383761	-3.071838
H	1.925201	3.692586	1.307188
O	1.354275	1.337500	-0.784678
H	1.830075	1.193374	-1.635418
O	0.106930	-0.917895	2.386316
H	0.135290	0.060551	2.668273
H	0.432978	1.655405	-1.007586
H	0.551680	-1.436116	3.060815
O	2.440496	0.398524	-3.065240
H	3.333147	0.061018	-2.965763
O	0.048527	1.565830	2.923713
H	0.783431	2.049229	2.484500
O	2.013819	2.754434	1.481188
H	1.924989	2.309737	0.617539
O	-1.154072	1.937603	-1.230529
H	-1.482925	1.137207	-1.649785
H	-1.596777	1.963493	-0.357822
O	-2.280108	1.748681	1.269192
H	-3.087848	2.218152	1.487206
H	-2.483404	0.777626	1.357243
O	-2.612024	-0.854985	1.497130
H	-1.803585	-1.102206	1.973141
H	-2.488331	-1.229180	0.617500

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.363323
B1	F3	1.404123
B1	F2	1.388498
B1	O5	1.534072
O5	H7	1.024721
O5	H6	1.013108
H8	O19	0.970869
H9	O17	0.965820
H10	O21	0.958258
O11	H12	0.985351
O11	H15	0.999770
O13	H14	1.018656
O13	H16	0.959846
O17	H18	0.959496
O19	H20	0.983192
O21	H22	0.975467
O23	H24	0.961537
O23	H25	0.978915
O26	H28	0.996007
O26	H27	0.959363
O29	H31	0.963883
O29	H30	0.970195

Total SCF energy

	Value	Units
Total Energy	-1010.56035603	Eh
Nuclear Repulsion	1089.69631864	Eh
Electronic Energy	-2100.25667467	Eh
One Electron Energy	-3571.87061272	Eh
Two Electron Energy	1471.61393804	Eh
Potential Energy	-2014.98148219	Eh
Kinetic Energy	1004.42112615	Eh
Virial Ratio	2.00611221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29988	-0.99047	0.30941
y	20.60293	-19.24985	1.35309
z	12.23044	-11.57224	0.65820
μ [Debye]			3.90462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56035603	Eh
Dispersion correction	-0.01346776	Eh
Final Single Point Energy	-1010.46271653	Eh
Nuclear Repulsion	1089.69631864	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF27_orca
B	0.023535	-1.838742	-1.017282
F	0.661982	-1.800340	-2.249693
F	-1.220935	-1.195756	-1.114359
F	-0.112432	-3.096748	-0.509755
O	0.911127	-1.051514	-0.044745
H	0.629759	-1.071190	0.928308
H	1.114499	-0.084305	-0.315300
H	-0.764084	1.842079	2.469911
H	1.874108	-0.383761	-3.071838
H	1.925201	3.692586	1.307188
O	1.354275	1.337500	-0.784678
H	1.830075	1.193374	-1.635418
O	0.106930	-0.917895	2.386316
H	0.135290	0.060551	2.668273
H	0.432978	1.655405	-1.007586
H	0.551680	-1.436116	3.060815
O	2.440496	0.398524	-3.065240
H	3.333147	0.061018	-2.965763
O	0.048527	1.565830	2.923713
H	0.783431	2.049229	2.484500
O	2.013819	2.754434	1.481188
H	1.924989	2.309737	0.617539
O	-1.154072	1.937603	-1.230529
H	-1.482925	1.137207	-1.649785
H	-1.596777	1.963493	-0.357822
O	-2.280108	1.748681	1.269192
H	-3.087848	2.218152	1.487206
H	-2.483404	0.777626	1.357243
O	-2.612024	-0.854985	1.497130
H	-1.803585	-1.102206	1.973141
H	-2.488331	-1.229180	0.617500

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.363323
B1	F3	1.404123
B1	F2	1.388498
B1	O5	1.534072
O5	H7	1.024721
O5	H6	1.013108
H8	O19	0.970869
H9	O17	0.965820
H10	O21	0.958258
O11	H12	0.985351
O11	H15	0.999770
O13	H14	1.018656
O13	H16	0.959846
O17	H18	0.959496
O19	H20	0.983192
O21	H22	0.975467
O23	H24	0.961537
O23	H25	0.978915
O26	H28	0.996007
O26	H27	0.959363
O29	H31	0.963883
O29	H30	0.970195

Total SCF energy

	Value	Units
Total Energy	-1010.56034549	Eh
Nuclear Repulsion	1089.69631864	Eh
Electronic Energy	-2100.25666413	Eh
One Electron Energy	-3571.86992357	Eh
Two Electron Energy	1471.61325944	Eh
Potential Energy	-2014.98079907	Eh
Kinetic Energy	1004.42045358	Eh
Virial Ratio	2.00611287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29988	-0.99053	0.30934
y	20.60293	-19.24981	1.35312
z	12.23044	-11.57227	0.65817
μ [Debye]			3.90464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56034549	Eh
Dispersion correction	-0.01346776	Eh
Final Single Point Energy	-1010.46270599	Eh
Nuclear Repulsion	1089.69631864	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