/9H2O/9Agua-BF3/gas CONF142

Title:	/9H2O/9Agua-BF3/gas CONF142_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498035
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 CONF142_orca
B	1.043883	-1.253819	-0.927703
F	0.821196	-0.982268	0.422003
F	1.963039	-0.314959	-1.442362
F	1.468351	-2.539889	-1.114333
O	-0.243588	-1.070030	-1.697222
H	-0.716775	-0.162669	-1.556745
H	-0.910593	-1.819767	-1.470185
H	0.247624	4.036899	-0.805418
H	3.473349	2.212980	-0.410805
H	2.178332	1.374520	1.801840
O	-1.797169	-2.914888	-0.940265
H	-2.084290	-2.642548	-0.029973
O	-1.469519	1.081969	-1.239074
H	-0.886302	1.845446	-1.081241
H	-1.220503	-3.674955	-0.819532
H	-1.927501	0.933799	-0.386509
O	2.598977	1.924832	-0.141631
H	2.426247	1.083255	-0.608578
O	0.205806	3.185225	-0.367649
H	1.121909	2.838876	-0.330168
O	1.663999	0.972127	2.513554
H	1.449479	0.099012	2.169792
O	-0.705759	2.285521	2.284052
H	-0.476035	2.825796	1.515247
H	0.132571	1.821566	2.509551
O	-2.508580	-2.058136	1.464320
H	-3.401207	-2.265628	1.746825
H	-2.436438	-1.081965	1.484097
O	-2.470687	0.687556	1.308177
H	-3.315668	1.099176	1.503477
H	-1.775892	1.259531	1.765839

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	F2	1.394645
B1	F4	1.367106
B1	O5	1.511132
B1	F3	1.411092
O5	H6	1.032930
O5	H7	1.028857
H8	O19	0.958509
H9	O17	0.959172
H10	O21	0.965917
O11	H12	0.992592
O11	H15	0.961677
O13	H14	0.973627
O13	H16	0.979065
O17	H18	0.977817
O19	H20	0.980106
O21	H22	0.962560
O23	H24	0.967332
O23	H25	0.984328
O26	H28	0.979033
O26	H27	0.958981
O29	H31	1.009629
O29	H30	0.959982

Total SCF energy

	Value	Units
Total Energy	-1010.55579643	Eh
Nuclear Repulsion	1086.12465619	Eh
Electronic Energy	-2096.68045261	Eh
One Electron Energy	-3565.46473413	Eh
Two Electron Energy	1468.78428151	Eh
Potential Energy	-2014.99575235	Eh
Kinetic Energy	1004.43995592	Eh
Virial Ratio	2.00608881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90372	12.17180	-0.73193
y	14.39231	-12.63121	1.76110
z	8.85633	-8.77510	0.08124
μ [Debye]			4.85196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55579643	Eh
Dispersion correction	-0.01297945	Eh
Final Single Point Energy	-1010.45899122	Eh
Nuclear Repulsion	1086.12465619	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF142_orca
B	1.043722	-1.252618	-0.926329
F	0.820666	-0.978557	0.423101
F	1.963183	-0.314396	-1.442420
F	1.469148	-2.539071	-1.110724
O	-0.243570	-1.070613	-1.695877
H	-0.716235	-0.162692	-1.556840
H	-0.910246	-1.820419	-1.469405
H	0.247229	4.037886	-0.807484
H	3.470227	2.215005	-0.412766
H	2.180473	1.371447	1.802561
O	-1.797343	-2.916460	-0.939635
H	-2.084753	-2.643965	-0.030184
O	-1.468182	1.083438	-1.240414
H	-0.885466	1.847156	-1.081642
H	-1.220857	-3.676137	-0.818773
H	-1.926934	0.935295	-0.388417
O	2.597213	1.925250	-0.141060
H	2.425786	1.083693	-0.608125
O	0.205231	3.187116	-0.367923
H	1.120641	2.839221	-0.330275
O	1.665734	0.968819	2.513840
H	1.449752	0.096949	2.167631
O	-0.704481	2.284414	2.283676
H	-0.474980	2.826459	1.516147
H	0.133908	1.820730	2.508672
O	-2.509673	-2.059802	1.465211
H	-3.403484	-2.265165	1.742917
H	-2.435809	-1.084165	1.485829
O	-2.471377	0.687828	1.308853
H	-3.315673	1.100606	1.503797
H	-1.775614	1.259350	1.765416

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	F2	1.394928
B1	F4	1.367461
B1	O5	1.510778
B1	F3	1.411389
O5	H6	1.032988
O5	H7	1.028570
H8	O19	0.958534
H9	O17	0.959133
H10	O21	0.965911
O11	H12	0.991947
O11	H15	0.961277
O13	H14	0.973669
O13	H16	0.978927
O17	H18	0.977627
O19	H20	0.980012
O21	H22	0.962635
O23	H24	0.967256
O23	H25	0.984135
O26	H28	0.978646
O26	H27	0.958224
O29	H31	1.009541
O29	H30	0.959804

Total SCF energy

	Value	Units
Total Energy	-1010.55580557	Eh
Nuclear Repulsion	1086.09061598	Eh
Electronic Energy	-2096.64642154	Eh
One Electron Energy	-3565.39003167	Eh
Two Electron Energy	1468.74361013	Eh
Potential Energy	-2014.99906746	Eh
Kinetic Energy	1004.44326189	Eh
Virial Ratio	2.00608550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90471	12.17157	-0.73314
y	14.38230	-12.62068	1.76162
z	8.83528	-8.76696	0.06831
μ [Debye]			4.85308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55580557	Eh
Dispersion correction	-0.01297836	Eh
Final Single Point Energy	-1010.45901244	Eh
Nuclear Repulsion	1086.09061598	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF142_orca
B	1.042737	-1.249350	-0.921366
F	0.817605	-0.968817	0.427111
F	1.962524	-0.312422	-1.440840
F	1.470808	-2.536505	-1.099491
O	-0.243593	-1.072017	-1.691440
H	-0.714303	-0.162464	-1.556778
H	-0.909389	-1.821946	-1.467106
H	0.245328	4.041511	-0.814709
H	3.460215	2.222806	-0.421194
H	2.188806	1.362588	1.806429
O	-1.797071	-2.921944	-0.938007
H	-2.084244	-2.649746	-0.029787
O	-1.463782	1.087893	-1.245344
H	-0.882384	1.852325	-1.083646
H	-1.221291	-3.681674	-0.817937
H	-1.925180	0.939932	-0.395363
O	2.591418	1.928692	-0.140500
H	2.422469	1.086153	-0.606252
O	0.202652	3.192638	-0.371612
H	1.117029	2.842805	-0.329263
O	1.672946	0.959016	2.516320
H	1.452935	0.090645	2.163270
O	-0.698618	2.280932	2.282899
H	-0.468903	2.826939	1.518481
H	0.138363	1.815124	2.506596
O	-2.515268	-2.065175	1.468214
H	-3.414763	-2.263914	1.729964
H	-2.436105	-1.090874	1.490477
O	-2.472390	0.689827	1.309676
H	-3.315401	1.104246	1.505526
H	-1.774956	1.259503	1.764936

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	F2	1.395627
B1	F4	1.368116
B1	O5	1.509671
B1	F3	1.411983
O5	H6	1.032951
O5	H7	1.027620
H8	O19	0.958510
H9	O17	0.959219
H10	O21	0.965882
O11	H12	0.990668
O11	H15	0.960796
O13	H14	0.973923
O13	H16	0.978391
O17	H18	0.977415
O19	H20	0.979930
O21	H22	0.962869
O23	H24	0.967072
O23	H25	0.983644
O26	H28	0.977765
O26	H27	0.957654
O29	H31	1.009062
O29	H30	0.959567

Total SCF energy

	Value	Units
Total Energy	-1010.55575802	Eh
Nuclear Repulsion	1085.90882080	Eh
Electronic Energy	-2096.46457882	Eh
One Electron Energy	-3565.01058066	Eh
Two Electron Energy	1468.54600184	Eh
Potential Energy	-2014.99994310	Eh
Kinetic Energy	1004.44418508	Eh
Virial Ratio	2.00608453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90144	12.16456	-0.73688
y	14.35155	-12.59255	1.75900
z	8.76844	-8.73476	0.03368
μ [Debye]			4.84825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55575802	Eh
Dispersion correction	-0.01297168	Eh
Final Single Point Energy	-1010.4590227	Eh
Nuclear Repulsion	1085.9088208	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF142_orca
B	1.042237	-1.249338	-0.919988
F	0.816570	-0.969960	0.428489
F	1.961600	-0.311791	-1.438393
F	1.470608	-2.535961	-1.098646
O	-0.243675	-1.071793	-1.690827
H	-0.714590	-0.162333	-1.556700
H	-0.909249	-1.821926	-1.466856
H	0.243636	4.041544	-0.815505
H	3.459048	2.225392	-0.423374
H	2.190875	1.362947	1.809198
O	-1.796433	-2.922691	-0.937931
H	-2.084212	-2.651233	-0.029278
O	-1.463177	1.088261	-1.245724
H	-0.881408	1.852614	-1.084339
H	-1.220507	-3.682714	-0.818070
H	-1.925108	0.941027	-0.395934
O	2.591166	1.930762	-0.140463
H	2.420674	1.088413	-0.606319
O	0.202198	3.193000	-0.371696
H	1.116691	2.842612	-0.334033
O	1.674574	0.957748	2.517812
H	1.455732	0.089532	2.163907
O	-0.696771	2.279775	2.283293
H	-0.468067	2.826206	1.518909
H	0.140963	1.815561	2.507574
O	-2.518340	-2.066221	1.468488
H	-3.419763	-2.263021	1.726645
H	-2.437699	-1.091878	1.489950
O	-2.472046	0.689587	1.308778
H	-3.314213	1.105011	1.506782
H	-1.773150	1.257675	1.763470

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	F2	1.395481
B1	F4	1.367779
B1	O5	1.509730
B1	F3	1.411725
O5	H6	1.032893
O5	H7	1.027546
H8	O19	0.958494
H9	O17	0.959200
H10	O21	0.965861
O11	H12	0.991038
O11	H15	0.961089
O13	H14	0.974031
O13	H16	0.978367
O17	H18	0.977569
O19	H20	0.980045
O21	H22	0.962777
O23	H24	0.967045
O23	H25	0.983664
O26	H28	0.977910
O26	H27	0.958091
O29	H31	1.008922
O29	H30	0.959702

Total SCF energy

	Value	Units
Total Energy	-1010.55574683	Eh
Nuclear Repulsion	1085.86197960	Eh
Electronic Energy	-2096.41772643	Eh
One Electron Energy	-3564.92007087	Eh
Two Electron Energy	1468.50234443	Eh
Potential Energy	-2014.99879029	Eh
Kinetic Energy	1004.44304346	Eh
Virial Ratio	2.00608566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.89619	12.15978	-0.73641
y	14.35409	-12.59290	1.76119
z	8.74889	-8.72322	0.02567
μ [Debye]			4.85261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55574683	Eh
Dispersion correction	-0.01296929	Eh
Final Single Point Energy	-1010.45902973	Eh
Nuclear Repulsion	1085.8619796	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF142_orca
B	1.041393	-1.249759	-0.917110
F	0.814442	-0.973683	0.431444
F	1.959692	-0.310489	-1.432871
F	1.470296	-2.535174	-1.097713
O	-0.243900	-1.071382	-1.689516
H	-0.715308	-0.162133	-1.555951
H	-0.909096	-1.821835	-1.465830
H	0.240502	4.041896	-0.817695
H	3.457489	2.230489	-0.429959
H	2.195708	1.365321	1.814705
O	-1.795037	-2.924187	-0.937792
H	-2.085190	-2.653976	-0.028805
O	-1.463367	1.087966	-1.246637
H	-0.881362	1.852530	-1.086448
H	-1.218241	-3.684009	-0.817327
H	-1.925621	0.941837	-0.396787
O	2.590576	1.936605	-0.143653
H	2.417650	1.092125	-0.605189
O	0.200184	3.191735	-0.376970
H	1.116949	2.847096	-0.333643
O	1.679794	0.957144	2.521671
H	1.462146	0.089104	2.166960
O	-0.691958	2.277243	2.283911
H	-0.463500	2.822880	1.518962
H	0.145519	1.812968	2.509396
O	-2.526389	-2.067869	1.467328
H	-3.431016	-2.260936	1.719283
H	-2.442657	-1.093464	1.488016
O	-2.470302	0.689093	1.306629
H	-3.311227	1.105585	1.508658
H	-1.770037	1.254195	1.762083

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	F2	1.395107
B1	F4	1.367065
B1	O5	1.510102
B1	F3	1.411209
O5	H6	1.032860
O5	H7	1.027473
H8	O19	0.958456
H9	O17	0.959102
H10	O21	0.965700
O11	H12	0.991696
O11	H15	0.961527
O13	H14	0.974140
O13	H16	0.978406
O17	H18	0.977786
O19	H20	0.980363
O21	H22	0.962644
O23	H24	0.966985
O23	H25	0.983749
O26	H28	0.978215
O26	H27	0.958700
O29	H31	1.008538
O29	H30	0.959915

Total SCF energy

	Value	Units
Total Energy	-1010.55568083	Eh
Nuclear Repulsion	1085.71510166	Eh
Electronic Energy	-2096.27078249	Eh
One Electron Energy	-3564.63034115	Eh
Two Electron Energy	1468.35955866	Eh
Potential Energy	-2014.99628099	Eh
Kinetic Energy	1004.44060016	Eh
Virial Ratio	2.00608805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88540	12.15001	-0.73540
y	14.36366	-12.59712	1.76654
z	8.72701	-8.69600	0.03101
μ [Debye]			4.86437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55568083	Eh
Dispersion correction	-0.01296315	Eh
Final Single Point Energy	-1010.45903674	Eh
Nuclear Repulsion	1085.71510166	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF142_orca
B	1.041182	-1.249128	-0.914270
F	0.813166	-0.973058	0.434183
F	1.959300	-0.309354	-1.429660
F	1.470948	-2.534422	-1.094546
O	-0.243909	-1.071485	-1.687476
H	-0.715327	-0.161816	-1.555058
H	-0.908982	-1.821936	-1.464024
H	0.237760	4.042352	-0.819706
H	3.455020	2.235294	-0.434442
H	2.201087	1.365256	1.817756
O	-1.794492	-2.925894	-0.937320
H	-2.086990	-2.655669	-0.029489
O	-1.463206	1.088528	-1.247595
H	-0.881068	1.853012	-1.086983
H	-1.216704	-3.684434	-0.815292
H	-1.925620	0.942070	-0.397912
O	2.589708	1.940106	-0.144409
H	2.416599	1.095314	-0.605047
O	0.198822	3.192717	-0.377677
H	1.115496	2.847234	-0.338122
O	1.684573	0.955968	2.523425
H	1.466557	0.088603	2.167008
O	-0.688374	2.274643	2.284210
H	-0.459929	2.820336	1.519367
H	0.148463	1.809341	2.509470
O	-2.533063	-2.069212	1.465286
H	-3.439446	-2.259303	1.712361
H	-2.446295	-1.095277	1.486986
O	-2.469254	0.688744	1.306231
H	-3.309273	1.106345	1.509228
H	-1.768633	1.252097	1.762607

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	F2	1.395182
B1	F4	1.367179
B1	O5	1.510253
B1	F3	1.411291
O5	H6	1.033086
O5	H7	1.027341
H8	O19	0.958533
H9	O17	0.959177
H10	O21	0.965542
O11	H12	0.991329
O11	H15	0.961308
O13	H14	0.974226
O13	H16	0.978385
O17	H18	0.977664
O19	H20	0.980415
O21	H22	0.962749
O23	H24	0.966930
O23	H25	0.983638
O26	H28	0.978033
O26	H27	0.958494
O29	H31	1.008224
O29	H30	0.959807

Total SCF energy

	Value	Units
Total Energy	-1010.55564664	Eh
Nuclear Repulsion	1085.61984514	Eh
Electronic Energy	-2096.17549178	Eh
One Electron Energy	-3564.43638477	Eh
Two Electron Energy	1468.26089299	Eh
Potential Energy	-2014.99858663	Eh
Kinetic Energy	1004.44293999	Eh
Virial Ratio	2.00608567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88415	12.14728	-0.73687
y	14.35897	-12.59134	1.76763
z	8.69443	-8.67292	0.02151
μ [Debye]			4.86802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55564664	Eh
Dispersion correction	-0.01296055	Eh
Final Single Point Energy	-1010.45904066	Eh
Nuclear Repulsion	1085.61984514	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF142_orca
B	1.041182	-1.249128	-0.914270
F	0.813166	-0.973058	0.434183
F	1.959300	-0.309354	-1.429660
F	1.470948	-2.534422	-1.094546
O	-0.243909	-1.071485	-1.687476
H	-0.715327	-0.161816	-1.555058
H	-0.908982	-1.821936	-1.464024
H	0.237760	4.042352	-0.819706
H	3.455020	2.235294	-0.434442
H	2.201087	1.365256	1.817756
O	-1.794492	-2.925894	-0.937320
H	-2.086990	-2.655669	-0.029489
O	-1.463206	1.088528	-1.247595
H	-0.881068	1.853012	-1.086983
H	-1.216704	-3.684434	-0.815292
H	-1.925620	0.942070	-0.397912
O	2.589708	1.940106	-0.144409
H	2.416599	1.095314	-0.605047
O	0.198822	3.192717	-0.377677
H	1.115496	2.847234	-0.338122
O	1.684573	0.955968	2.523425
H	1.466557	0.088603	2.167008
O	-0.688374	2.274643	2.284210
H	-0.459929	2.820336	1.519367
H	0.148463	1.809341	2.509470
O	-2.533063	-2.069212	1.465286
H	-3.439446	-2.259303	1.712361
H	-2.446295	-1.095277	1.486986
O	-2.469254	0.688744	1.306231
H	-3.309273	1.106345	1.509228
H	-1.768633	1.252097	1.762607

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	F2	1.395182
B1	F4	1.367179
B1	O5	1.510253
B1	F3	1.411291
O5	H6	1.033086
O5	H7	1.027341
H8	O19	0.958533
H9	O17	0.959177
H10	O21	0.965542
O11	H12	0.991329
O11	H15	0.961308
O13	H14	0.974226
O13	H16	0.978385
O17	H18	0.977664
O19	H20	0.980415
O21	H22	0.962749
O23	H24	0.966930
O23	H25	0.983638
O26	H28	0.978033
O26	H27	0.958494
O29	H31	1.008224
O29	H30	0.959807

Total SCF energy

	Value	Units
Total Energy	-1010.55563633	Eh
Nuclear Repulsion	1085.61984514	Eh
Electronic Energy	-2096.17548147	Eh
One Electron Energy	-3564.43572418	Eh
Two Electron Energy	1468.26024271	Eh
Potential Energy	-2014.99792767	Eh
Kinetic Energy	1004.44229134	Eh
Virial Ratio	2.00608631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88415	12.14725	-0.73689
y	14.35897	-12.59135	1.76762
z	8.69443	-8.67294	0.02149
μ [Debye]			4.86803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55563633	Eh
Dispersion correction	-0.01296055	Eh
Final Single Point Energy	-1010.45903035	Eh
Nuclear Repulsion	1085.61984514	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