/9H2O/9Agua-BF3/gas CONF65

Title:	/9H2O/9Agua-BF3/gas CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498108
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 CONF65_orca
B	-0.953402	-1.045735	0.854221
F	-2.067611	-1.415630	0.083853
F	-1.237786	-1.179601	2.206687
F	0.141097	-1.826954	0.513125
O	-0.661328	0.396406	0.562514
H	-1.226890	0.882014	-0.144825
H	0.349448	0.704558	0.449636
H	-0.604319	1.432379	3.864536
H	1.117437	2.288643	-1.575541
H	-0.080583	-0.810075	-2.991146
O	1.651696	1.167057	0.231731
H	2.149326	0.410491	-0.168881
O	2.600430	-0.999310	-1.002781
H	2.087213	-0.917189	-1.824621
H	2.038126	1.369807	1.125374
H	2.124336	-1.660016	-0.490970
O	0.568423	2.260986	-2.369127
H	0.777882	1.407453	-2.778412
O	0.057564	0.739469	3.913545
H	-0.332911	-0.003798	3.433918
O	0.836220	-0.508254	-3.165656
H	1.041898	-0.760147	-4.067446
O	-1.815221	1.660714	-1.297661
H	-1.014272	2.012253	-1.760930
H	-2.223733	1.046935	-1.916245
O	-1.757412	-1.158791	-2.610099
H	-1.881035	-1.367479	-1.667810
H	-2.274767	-1.801812	-3.096879
O	2.345792	1.574213	2.734949
H	1.537509	1.283934	3.214042
H	3.073522	1.087707	3.124758

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	1.387291
B1	F3	1.388510
B1	F2	1.404190
B1	O5	1.500057
O5	H6	1.027621
O5	H7	1.062717
H8	O19	0.959487
H9	O17	0.965381
H10	O21	0.980855
O11	H15	0.994502
O11	H12	0.990211
O13	H16	0.961846
O13	H14	0.972397
O17	H18	0.969487
O19	H20	0.966933
O21	H22	0.958634
O23	H24	0.989807
O23	H25	0.962420
O26	H27	0.973007
O26	H28	0.958169
O29	H31	0.958243
O29	H30	0.983419

Total SCF energy

	Value	Units
Total Energy	-1010.55442782	Eh
Nuclear Repulsion	1088.49271718	Eh
Electronic Energy	-2099.04714499	Eh
One Electron Energy	-3569.63350208	Eh
Two Electron Energy	1470.58635708	Eh
Potential Energy	-2014.98850193	Eh
Kinetic Energy	1004.43407411	Eh
Virial Ratio	2.00609334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10207	-10.12727	-0.02520
y	11.54480	-12.30825	-0.76345
z	-10.52792	8.91530	-1.61262
μ [Debye]			4.53554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55442782	Eh
Dispersion correction	-0.01331762	Eh
Final Single Point Energy	-1010.45767638	Eh
Nuclear Repulsion	1088.49271718	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF65_orca
B	-0.953928	-1.045255	0.854244
F	-2.068004	-1.416036	0.082880
F	-1.238503	-1.178971	2.206427
F	0.142004	-1.825329	0.513699
O	-0.663008	0.397460	0.561995
H	-1.228498	0.882613	-0.145781
H	0.347764	0.705112	0.448490
H	-0.602158	1.432372	3.864325
H	1.117920	2.285669	-1.572081
H	-0.080747	-0.809517	-2.991345
O	1.649893	1.167950	0.232275
H	2.147517	0.413101	-0.172175
O	2.598755	-1.000175	-1.000632
H	2.086983	-0.916716	-1.823198
H	2.037566	1.367360	1.126170
H	2.121045	-1.661221	-0.490692
O	0.569742	2.261155	-2.366575
H	0.778007	1.408013	-2.777361
O	0.058233	0.738179	3.914393
H	-0.333045	-0.004336	3.434273
O	0.836532	-0.508378	-3.165741
H	1.041678	-0.759012	-4.068190
O	-1.815642	1.661266	-1.298935
H	-1.013989	2.011942	-1.761932
H	-2.223668	1.046952	-1.917537
O	-1.757342	-1.157681	-2.609750
H	-1.875891	-1.368421	-1.667257
H	-2.272480	-1.804210	-3.095514
O	2.346093	1.575201	2.734099
H	1.538987	1.283243	3.214045
H	3.075067	1.087971	3.120820

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	1.387643
B1	F3	1.388259
B1	F2	1.404865
B1	O5	1.500490
O5	H6	1.027667
O5	H7	1.062635
H8	O19	0.959441
H9	O17	0.965568
H10	O21	0.981071
O11	H15	0.994537
O11	H12	0.990458
O13	H16	0.961887
O13	H14	0.972364
O17	H18	0.969521
O19	H20	0.966924
O21	H22	0.958810
O23	H24	0.989943
O23	H25	0.962567
O26	H27	0.973015
O26	H28	0.958819
O29	H31	0.958305
O29	H30	0.983366

Total SCF energy

	Value	Units
Total Energy	-1010.55449108	Eh
Nuclear Repulsion	1088.55921758	Eh
Electronic Energy	-2099.11370866	Eh
One Electron Energy	-3569.75998341	Eh
Two Electron Energy	1470.64627475	Eh
Potential Energy	-2014.98451794	Eh
Kinetic Energy	1004.43002686	Eh
Virial Ratio	2.00609745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10930	-10.12850	-0.01920
y	11.53389	-12.30460	-0.77071
z	-10.53311	8.91755	-1.61556
μ [Debye]			4.55002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55449108	Eh
Dispersion correction	-0.01332214	Eh
Final Single Point Energy	-1010.45768343	Eh
Nuclear Repulsion	1088.55921758	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF65_orca
B	-0.955065	-1.043613	0.854606
F	-2.068002	-1.417283	0.080723
F	-1.240768	-1.177444	2.205870
F	0.143919	-1.821223	0.515595
O	-0.667359	0.400398	0.561225
H	-1.232747	0.884557	-0.147586
H	0.343203	0.708453	0.447842
H	-0.596824	1.432121	3.864437
H	1.117710	2.280653	-1.563803
H	-0.080117	-0.808833	-2.992309
O	1.646083	1.167534	0.231255
H	2.143015	0.409049	-0.167669
O	2.596218	-1.001173	-0.998930
H	2.085739	-0.917691	-1.822114
H	2.032509	1.371364	1.125056
H	2.116449	-1.661570	-0.489876
O	0.572053	2.260805	-2.360645
H	0.780473	1.409007	-2.774100
O	0.060765	0.735428	3.915796
H	-0.332843	-0.005800	3.435624
O	0.837501	-0.507678	-3.166615
H	1.041889	-0.756046	-4.070112
O	-1.817254	1.661996	-1.302085
H	-1.013914	2.012472	-1.762864
H	-2.222825	1.046675	-1.921679
O	-1.753516	-1.158665	-2.609039
H	-1.871025	-1.368084	-1.666090
H	-2.266710	-1.809192	-3.093277
O	2.347395	1.575778	2.730094
H	1.542843	1.282036	3.213011
H	3.078713	1.086457	3.110000

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	1.388298
B1	F3	1.387606
B1	F2	1.406113
B1	O5	1.501338
O5	H6	1.027855
O5	H7	1.062539
H8	O19	0.959397
H9	O17	0.965967
H10	O21	0.981376
O11	H15	0.994863
O11	H12	0.990647
O13	H16	0.961997
O13	H14	0.972209
O17	H18	0.969507
O19	H20	0.966908
O21	H22	0.959045
O23	H24	0.990205
O23	H25	0.962811
O26	H27	0.973045
O26	H28	0.959708
O29	H31	0.958431
O29	H30	0.983258

Total SCF energy

	Value	Units
Total Energy	-1010.55461730	Eh
Nuclear Repulsion	1088.76743065	Eh
Electronic Energy	-2099.32204795	Eh
One Electron Energy	-3570.16985270	Eh
Two Electron Energy	1470.84780475	Eh
Potential Energy	-2014.97711148	Eh
Kinetic Energy	1004.42249418	Eh
Virial Ratio	2.00610512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.11592	-10.13152	-0.01561
y	11.51853	-12.29207	-0.77354
z	-10.53238	8.92548	-1.60689
μ [Debye]			4.53318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5546173	Eh
Dispersion correction	-0.01333072	Eh
Final Single Point Energy	-1010.45769484	Eh
Nuclear Repulsion	1088.76743065	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF65_orca
B	-0.956513	-1.041819	0.855287
F	-2.067185	-1.418467	0.079298
F	-1.244082	-1.176027	2.205633
F	0.144351	-1.817673	0.518016
O	-0.671349	0.402570	0.561280
H	-1.236430	0.885554	-0.148993
H	0.339386	0.710010	0.447474
H	-0.593208	1.431603	3.865419
H	1.116706	2.277118	-1.557439
H	-0.078421	-0.809010	-2.992926
O	1.642773	1.168034	0.231240
H	2.139200	0.410132	-0.169603
O	2.593310	-1.001592	-0.996449
H	2.086022	-0.918516	-1.821786
H	2.030680	1.370444	1.124953
H	2.111182	-1.661288	-0.488715
O	0.573266	2.260180	-2.355941
H	0.782875	1.409712	-2.771407
O	0.063721	0.734187	3.916017
H	-0.331672	-0.006939	3.437211
O	0.838906	-0.506903	-3.167237
H	1.042916	-0.753524	-4.071137
O	-1.818785	1.662032	-1.304748
H	-1.013917	2.013266	-1.762475
H	-2.221792	1.046658	-1.925860
O	-1.748491	-1.161758	-2.608916
H	-1.871817	-1.366255	-1.665424
H	-2.260825	-1.812996	-3.092025
O	2.348786	1.576319	2.727178
H	1.546447	1.279915	3.211862
H	3.081978	1.085670	3.101645

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	1.388381
B1	F3	1.387134
B1	F2	1.406277
B1	O5	1.501339
O5	H6	1.028143
O5	H7	1.062571
H8	O19	0.959429
H9	O17	0.966033
H10	O21	0.981398
O11	H15	0.995070
O11	H12	0.990722
O13	H16	0.961998
O13	H14	0.972329
O17	H18	0.969455
O19	H20	0.966881
O21	H22	0.958894
O23	H24	0.990299
O23	H25	0.962746
O26	H27	0.973245
O26	H28	0.959162
O29	H31	0.958401
O29	H30	0.983118

Total SCF energy

	Value	Units
Total Energy	-1010.55471288	Eh
Nuclear Repulsion	1088.99578671	Eh
Electronic Energy	-2099.55049959	Eh
One Electron Energy	-3570.62313139	Eh
Two Electron Energy	1471.07263180	Eh
Potential Energy	-2014.97888886	Eh
Kinetic Energy	1004.42417598	Eh
Virial Ratio	2.00610353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12523	-10.13953	-0.01430
y	11.50598	-12.27965	-0.77367
z	-10.53940	8.93436	-1.60504
μ [Debye]			4.52905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55471288	Eh
Dispersion correction	-0.01333705	Eh
Final Single Point Energy	-1010.45770366	Eh
Nuclear Repulsion	1088.99578671	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF65_orca
B	-0.958213	-1.040482	0.855579
F	-2.067027	-1.418242	0.078444
F	-1.247598	-1.174622	2.205549
F	0.143154	-1.815852	0.520036
O	-0.673590	0.403547	0.561977
H	-1.238096	0.885865	-0.149394
H	0.337384	0.710381	0.448140
H	-0.591342	1.430745	3.866681
H	1.116307	2.276426	-1.554698
H	-0.077105	-0.809244	-2.992373
O	1.641086	1.167869	0.230614
H	2.136975	0.409440	-0.169791
O	2.592039	-1.001385	-0.996302
H	2.085791	-0.918688	-1.822397
H	2.029645	1.370935	1.124029
H	2.108824	-1.659747	-0.487937
O	0.573755	2.260352	-2.353672
H	0.783150	1.410033	-2.769510
O	0.066298	0.733827	3.915682
H	-0.329635	-0.007501	3.437744
O	0.839654	-0.506053	-3.167768
H	1.043359	-0.752915	-4.071469
O	-1.819036	1.661723	-1.306289
H	-1.013696	2.012587	-1.763332
H	-2.222090	1.047090	-1.927809
O	-1.747882	-1.161629	-2.609151
H	-1.867990	-1.367281	-1.665311
H	-2.256626	-1.815655	-3.091181
O	2.350189	1.575220	2.725134
H	1.547775	1.280297	3.210580
H	3.082907	1.083704	3.099003

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	1.388091
B1	F3	1.387140
B1	F2	1.405742
B1	O5	1.500810
O5	H6	1.028273
O5	H7	1.062626
H8	O19	0.959472
H9	O17	0.965909
H10	O21	0.981395
O11	H15	0.995191
O11	H12	0.990679
O13	H16	0.961963
O13	H14	0.972398
O17	H18	0.969438
O19	H20	0.966827
O21	H22	0.958703
O23	H24	0.990236
O23	H25	0.962556
O26	H27	0.973423
O26	H28	0.958605
O29	H31	0.958249
O29	H30	0.983110

Total SCF energy

	Value	Units
Total Energy	-1010.55477273	Eh
Nuclear Repulsion	1089.13942193	Eh
Electronic Energy	-2099.69419466	Eh
One Electron Energy	-3570.90645282	Eh
Two Electron Energy	1471.21225816	Eh
Potential Energy	-2014.98471466	Eh
Kinetic Energy	1004.42994193	Eh
Virial Ratio	2.00609782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.14201	-10.15211	-0.01010
y	11.49225	-12.26982	-0.77758
z	-10.53981	8.93902	-1.60079
μ [Debye]			4.52359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55477273	Eh
Dispersion correction	-0.0133411	Eh
Final Single Point Energy	-1010.45771085	Eh
Nuclear Repulsion	1089.13942193	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF65_orca
B	-0.959471	-1.039207	0.856044
F	-2.066920	-1.417910	0.077998
F	-1.250083	-1.173304	2.205967
F	0.142934	-1.813626	0.521767
O	-0.675442	0.404720	0.562798
H	-1.239547	0.886337	-0.149403
H	0.335479	0.711416	0.448861
H	-0.589489	1.430156	3.867990
H	1.115544	2.275771	-1.552811
H	-0.076253	-0.808311	-2.993443
O	1.639549	1.168056	0.230214
H	2.135027	0.409292	-0.170222
O	2.590384	-1.001639	-0.995569
H	2.085716	-0.918642	-1.822563
H	2.028786	1.371155	1.123385
H	2.105676	-1.659099	-0.487441
O	0.573911	2.260430	-2.352494
H	0.783573	1.410453	-2.768929
O	0.068487	0.733480	3.915759
H	-0.328011	-0.007772	3.438260
O	0.841108	-0.506324	-3.167686
H	1.044862	-0.751380	-4.071953
O	-1.819266	1.661339	-1.307330
H	-1.013499	2.012079	-1.763827
H	-2.222418	1.047109	-1.929214
O	-1.746206	-1.162968	-2.609296
H	-1.867094	-1.367248	-1.665312
H	-2.252931	-1.819002	-3.091191
O	2.351321	1.574358	2.723825
H	1.549000	1.279365	3.209515
H	3.083976	1.081761	3.096506

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	1.388079
B1	F3	1.387346
B1	F2	1.405423
B1	O5	1.500530
O5	H6	1.028299
O5	H7	1.062547
H8	O19	0.959464
H9	O17	0.965968
H10	O21	0.981381
O11	H15	0.995243
O11	H12	0.990742
O13	H16	0.961972
O13	H14	0.972367
O17	H18	0.969452
O19	H20	0.966784
O21	H22	0.958784
O23	H24	0.990287
O23	H25	0.962575
O26	H27	0.973370
O26	H28	0.958840
O29	H31	0.958293
O29	H30	0.983176

Total SCF energy

	Value	Units
Total Energy	-1010.55481950	Eh
Nuclear Repulsion	1089.23373264	Eh
Electronic Energy	-2099.78855214	Eh
One Electron Energy	-3571.09373851	Eh
Two Electron Energy	1471.30518637	Eh
Potential Energy	-2014.98456763	Eh
Kinetic Energy	1004.42974813	Eh
Virial Ratio	2.00609806

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15035	-10.16125	-0.01090
y	11.48176	-12.25914	-0.77737
z	-10.54636	8.94396	-1.60240
μ [Debye]			4.52704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5548195	Eh
Dispersion correction	-0.01334359	Eh
Final Single Point Energy	-1010.45771442	Eh
Nuclear Repulsion	1089.23373264	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF65_orca
B	-0.959471	-1.039207	0.856044
F	-2.066920	-1.417910	0.077998
F	-1.250083	-1.173304	2.205967
F	0.142934	-1.813626	0.521767
O	-0.675442	0.404720	0.562798
H	-1.239547	0.886337	-0.149403
H	0.335479	0.711416	0.448861
H	-0.589489	1.430156	3.867990
H	1.115544	2.275771	-1.552811
H	-0.076253	-0.808311	-2.993443
O	1.639549	1.168056	0.230214
H	2.135027	0.409292	-0.170222
O	2.590384	-1.001639	-0.995569
H	2.085716	-0.918642	-1.822563
H	2.028786	1.371155	1.123385
H	2.105676	-1.659099	-0.487441
O	0.573911	2.260430	-2.352494
H	0.783573	1.410453	-2.768929
O	0.068487	0.733480	3.915759
H	-0.328011	-0.007772	3.438260
O	0.841108	-0.506324	-3.167686
H	1.044862	-0.751380	-4.071953
O	-1.819266	1.661339	-1.307330
H	-1.013499	2.012079	-1.763827
H	-2.222418	1.047109	-1.929214
O	-1.746206	-1.162968	-2.609296
H	-1.867094	-1.367248	-1.665312
H	-2.252931	-1.819002	-3.091191
O	2.351321	1.574358	2.723825
H	1.549000	1.279365	3.209515
H	3.083976	1.081761	3.096506

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	1.388079
B1	F3	1.387346
B1	F2	1.405423
B1	O5	1.500530
O5	H6	1.028299
O5	H7	1.062547
H8	O19	0.959464
H9	O17	0.965968
H10	O21	0.981381
O11	H15	0.995243
O11	H12	0.990742
O13	H16	0.961972
O13	H14	0.972367
O17	H18	0.969452
O19	H20	0.966784
O21	H22	0.958784
O23	H24	0.990287
O23	H25	0.962575
O26	H27	0.973370
O26	H28	0.958840
O29	H31	0.958293
O29	H30	0.983176

Total SCF energy

	Value	Units
Total Energy	-1010.55481691	Eh
Nuclear Repulsion	1089.23373264	Eh
Electronic Energy	-2099.78854954	Eh
One Electron Energy	-3571.09362942	Eh
Two Electron Energy	1471.30507988	Eh
Potential Energy	-2014.98441350	Eh
Kinetic Energy	1004.42959659	Eh
Virial Ratio	2.00609821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15035	-10.16125	-0.01090
y	11.48176	-12.25912	-0.77736
z	-10.54636	8.94399	-1.60237
μ [Debye]			4.52697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55481691	Eh
Dispersion correction	-0.01334359	Eh
Final Single Point Energy	-1010.45771183	Eh
Nuclear Repulsion	1089.23373264	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