/9H2O/9Agua-BF3/gas CONF5

Title:	/9H2O/9Agua-BF3/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498094
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 CONF5_orca
B	0.596470	-1.629342	0.156152
F	0.680942	-0.726888	1.248853
F	1.849748	-1.676651	-0.458228
F	0.212262	-2.863933	0.646681
O	-0.414310	-1.169183	-0.819019
H	-0.137442	-0.504808	-1.542556
H	-1.423282	-0.945892	-0.419722
H	0.168745	3.012986	-0.810976
H	1.239753	2.691315	0.939635
H	3.738933	0.761248	-1.599438
O	-2.580785	-0.663475	0.125980
H	-2.668587	-1.243441	0.912822
O	0.244587	0.581546	-2.546514
H	-0.171648	1.416175	-2.248777
H	-2.563673	0.286213	0.431102
H	1.196054	0.721080	-2.438414
O	1.534764	3.018567	0.073533
H	2.109185	2.327668	-0.291286
O	-0.674506	2.856640	-1.321730
H	-0.870024	3.670016	-1.790214
O	2.841459	0.804018	-1.264864
H	2.649275	-0.068339	-0.886985
O	-2.367487	-2.498568	2.143886
H	-2.883240	-3.282937	1.948530
H	-1.457043	-2.738962	1.938811
O	-2.297413	1.868129	0.792473
H	-1.904127	2.281157	0.005056
H	-1.599544	1.929771	1.459996
O	0.241584	1.746308	2.221354
H	0.406518	1.771898	3.166205
H	0.396450	0.829808	1.937095

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	F3	1.396570
B1	F2	1.419702
B1	F4	1.382913
B1	O5	1.477965
O5	H6	1.020566
O5	H7	1.107845
H7	O11	1.310482
H8	O19	0.998191
H9	O17	0.971729
H10	O21	0.958764
O11	H12	0.981422
O11	H15	0.997647
O13	H16	0.967701
O13	H14	0.979032
O17	H18	0.969739
O19	H20	0.958794
O21	H22	0.969914
O23	H25	0.963718
O23	H24	0.958853
O26	H27	0.972261
O26	H28	0.967682
O29	H31	0.971987
O29	H30	0.959480

Total SCF energy

	Value	Units
Total Energy	-1010.55988810	Eh
Nuclear Repulsion	1096.99332832	Eh
Electronic Energy	-2107.55321641	Eh
One Electron Energy	-3586.87380887	Eh
Two Electron Energy	1479.32059246	Eh
Potential Energy	-2015.00155118	Eh
Kinetic Energy	1004.44166309	Eh
Virial Ratio	2.00609117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53744	7.38767	0.85023
y	18.32373	-17.34875	0.97498
z	-1.97582	2.38801	0.41219
μ [Debye]			3.45102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5598881	Eh
Dispersion correction	-0.0133644	Eh
Final Single Point Energy	-1010.46049236	Eh
Nuclear Repulsion	1096.99332832	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF5_orca
B	0.596089	-1.628532	0.156738
F	0.681987	-0.725494	1.248350
F	1.849670	-1.676836	-0.458218
F	0.211772	-2.863385	0.648148
O	-0.414700	-1.169628	-0.818821
H	-0.137878	-0.506379	-1.542930
H	-1.423328	-0.945352	-0.420241
H	0.163883	3.016685	-0.802994
H	1.239104	2.693008	0.936887
H	3.738777	0.759437	-1.599654
O	-2.581074	-0.664752	0.126699
H	-2.663389	-1.240326	0.917271
O	0.243981	0.580450	-2.548053
H	-0.172486	1.414531	-2.249601
H	-2.566019	0.286701	0.426169
H	1.195190	0.720529	-2.438826
O	1.535045	3.019403	0.070835
H	2.109422	2.327788	-0.292515
O	-0.672795	2.857092	-1.323970
H	-0.869243	3.670595	-1.792648
O	2.842177	0.803766	-1.262711
H	2.649299	-0.068337	-0.884042
O	-2.367852	-2.500642	2.144392
H	-2.883728	-3.284630	1.945853
H	-1.456954	-2.739647	1.935759
O	-2.295868	1.867782	0.792706
H	-1.901762	2.282018	0.006237
H	-1.599848	1.929855	1.461927
O	0.241428	1.746248	2.222288
H	0.410100	1.771259	3.166047
H	0.392616	0.828918	1.938355

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	F3	1.397129
B1	F2	1.419321
B1	F4	1.383490
B1	O5	1.477837
O5	H6	1.020227
O5	H7	1.107473
H7	O11	1.310822
H8	O19	0.998457
H9	O17	0.971679
H10	O21	0.958847
O11	H12	0.981359
O11	H15	0.997583
O13	H16	0.967652
O13	H14	0.978882
O17	H18	0.969672
O19	H20	0.959186
O21	H22	0.970132
O23	H25	0.964565
O23	H24	0.959262
O26	H27	0.972340
O26	H28	0.967550
O29	H31	0.972096
O29	H30	0.959040

Total SCF energy

	Value	Units
Total Energy	-1010.55988517	Eh
Nuclear Repulsion	1096.89886129	Eh
Electronic Energy	-2107.45874647	Eh
One Electron Energy	-3586.67512205	Eh
Two Electron Energy	1479.21637558	Eh
Potential Energy	-2014.99784772	Eh
Kinetic Energy	1004.43796255	Eh
Virial Ratio	2.00609487

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54239	7.38843	0.84604
y	18.32444	-17.34347	0.98097
z	-1.97687	2.39051	0.41364
μ [Debye]			3.45647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55988517	Eh
Dispersion correction	-0.01336324	Eh
Final Single Point Energy	-1010.46050436	Eh
Nuclear Repulsion	1096.89886129	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF5_orca
B	0.595664	-1.627733	0.157428
F	0.682738	-0.724075	1.247733
F	1.849511	-1.676850	-0.458253
F	0.211385	-2.862933	0.649841
O	-0.415325	-1.170432	-0.818399
H	-0.138974	-0.507965	-1.542877
H	-1.423803	-0.946614	-0.420484
H	0.170839	3.016720	-0.812273
H	1.238270	2.692806	0.935783
H	3.738012	0.757941	-1.599165
O	-2.581577	-0.664579	0.127155
H	-2.663580	-1.241505	0.916775
O	0.241930	0.580374	-2.548756
H	-0.173222	1.414601	-2.249081
H	-2.564203	0.285888	0.428695
H	1.193176	0.719923	-2.439582
O	1.534008	3.020968	0.070543
H	2.109820	2.330614	-0.293153
O	-0.673291	2.859452	-1.321897
H	-0.870408	3.670332	-1.795403
O	2.842636	0.804005	-1.258995
H	2.648943	-0.068198	-0.880559
O	-2.366471	-2.501903	2.143543
H	-2.884179	-3.284544	1.942743
H	-1.455821	-2.742199	1.932350
O	-2.295216	1.868653	0.793531
H	-1.900432	2.282928	0.007469
H	-1.600984	1.931525	1.464365
O	0.238841	1.745608	2.224065
H	0.414072	1.770853	3.166358
H	0.391251	0.828471	1.939935

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	F3	1.397715
B1	F2	1.418783
B1	F4	1.384146
B1	O5	1.477654
O5	H6	1.019853
O5	H7	1.107004
H7	O11	1.311447
H8	O19	0.998502
H9	O17	0.971489
H10	O21	0.958924
O11	H12	0.981360
O11	H15	0.997304
O13	H16	0.967606
O13	H14	0.978821
O17	H18	0.969754
O19	H20	0.959474
O21	H22	0.970293
O23	H25	0.965209
O23	H24	0.959619
O26	H27	0.972302
O26	H28	0.967434
O29	H31	0.972162
O29	H30	0.958780

Total SCF energy

	Value	Units
Total Energy	-1010.55989056	Eh
Nuclear Repulsion	1096.82925110	Eh
Electronic Energy	-2107.38914166	Eh
One Electron Energy	-3586.53029166	Eh
Two Electron Energy	1479.14115000	Eh
Potential Energy	-2014.99402368	Eh
Kinetic Energy	1004.43413311	Eh
Virial Ratio	2.00609871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53336	7.38965	0.85629
y	18.31284	-17.33955	0.97330
z	-1.99486	2.39292	0.39806
μ [Debye]			3.44691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55989056	Eh
Dispersion correction	-0.01336084	Eh
Final Single Point Energy	-1010.46051787	Eh
Nuclear Repulsion	1096.8292511	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF5_orca
B	0.595817	-1.627705	0.157748
F	0.683032	-0.723594	1.247177
F	1.849343	-1.676900	-0.458666
F	0.211795	-2.862891	0.650766
O	-0.415674	-1.171236	-0.817927
H	-0.139911	-0.508942	-1.542536
H	-1.424039	-0.947824	-0.419968
H	0.168775	3.018644	-0.809780
H	1.238489	2.694142	0.934694
H	3.737754	0.756958	-1.597606
O	-2.581902	-0.663789	0.127607
H	-2.666438	-1.242989	0.915395
O	0.241397	0.579645	-2.549100
H	-0.173598	1.414040	-2.249697
H	-2.562564	0.285583	0.432172
H	1.192563	0.719243	-2.439913
O	1.534018	3.021426	0.069071
H	2.109708	2.330566	-0.293949
O	-0.672507	2.859595	-1.323896
H	-0.870432	3.670332	-1.796742
O	2.842458	0.803911	-1.257555
H	2.648273	-0.067876	-0.878630
O	-2.365085	-2.502610	2.141326
H	-2.884115	-3.284084	1.940275
H	-1.455160	-2.745041	1.931154
O	-2.294561	1.869829	0.793160
H	-1.898862	2.283988	0.007533
H	-1.601530	1.933222	1.465238
O	0.238866	1.746133	2.224866
H	0.416492	1.771154	3.166980
H	0.391206	0.829207	1.940240

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	F3	1.397753
B1	F2	1.418407
B1	F4	1.384277
B1	O5	1.477640
O5	H6	1.019675
O5	H7	1.106835
H7	O11	1.311930
H8	O19	0.998683
H9	O17	0.971471
H10	O21	0.958850
O11	H12	0.981442
O11	H15	0.997217
O13	H16	0.967536
O13	H14	0.978815
O17	H18	0.969789
O19	H20	0.959193
O21	H22	0.970209
O23	H25	0.964836
O23	H24	0.959435
O26	H27	0.972273
O26	H28	0.967471
O29	H31	0.972097
O29	H30	0.959039

Total SCF energy

	Value	Units
Total Energy	-1010.55989324	Eh
Nuclear Repulsion	1096.81770365	Eh
Electronic Energy	-2107.37759690	Eh
One Electron Energy	-3586.51035782	Eh
Two Electron Energy	1479.13276092	Eh
Potential Energy	-2014.99559473	Eh
Kinetic Energy	1004.43570148	Eh
Virial Ratio	2.00609715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53793	7.39113	0.85320
y	18.31004	-17.33976	0.97028
z	-1.98962	2.39442	0.40481
μ [Debye]			3.44153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55989324	Eh
Dispersion correction	-0.01335924	Eh
Final Single Point Energy	-1010.46052454	Eh
Nuclear Repulsion	1096.81770365	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF5_orca
B	0.595969	-1.627804	0.158027
F	0.683581	-0.723233	1.246641
F	1.849048	-1.677163	-0.459138
F	0.212384	-2.862944	0.651582
O	-0.416026	-1.171924	-0.817542
H	-0.140410	-0.509871	-1.542200
H	-1.423817	-0.947206	-0.419451
H	0.168695	3.019432	-0.810453
H	1.238642	2.695729	0.933818
H	3.737460	0.756293	-1.595565
O	-2.582159	-0.664282	0.128813
H	-2.664088	-1.240487	0.919113
O	0.240673	0.579080	-2.549269
H	-0.174236	1.413527	-2.249774
H	-2.565235	0.286554	0.429054
H	1.191793	0.718635	-2.440167
O	1.534101	3.022152	0.067884
H	2.109451	2.330672	-0.294615
O	-0.672375	2.859677	-1.324889
H	-0.870887	3.669935	-1.797943
O	2.842192	0.804067	-1.255690
H	2.647231	-0.067673	-0.877230
O	-2.365723	-2.505177	2.139834
H	-2.884135	-3.286334	1.936876
H	-1.455852	-2.746489	1.929269
O	-2.293638	1.870145	0.793825
H	-1.897961	2.284145	0.008086
H	-1.600906	1.933886	1.466137
O	0.240192	1.747162	2.225854
H	0.418920	1.771445	3.167922
H	0.390718	0.830197	1.940615

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	F3	1.397689
B1	F2	1.418099
B1	F4	1.384307
B1	O5	1.477733
O5	H6	1.019513
O5	H7	1.106624
H7	O11	1.312401
H8	O19	0.998782
H9	O17	0.971437
H10	O21	0.958802
O11	H12	0.981478
O11	H15	0.997256
O13	H16	0.967475
O13	H14	0.978851
O17	H18	0.969834
O19	H20	0.959013
O21	H22	0.970140
O23	H25	0.964590
O23	H24	0.959244
O26	H27	0.972287
O26	H28	0.967442
O29	H31	0.972031
O29	H30	0.959180

Total SCF energy

	Value	Units
Total Energy	-1010.55988923	Eh
Nuclear Repulsion	1096.75573276	Eh
Electronic Energy	-2107.31562199	Eh
One Electron Energy	-3586.38193245	Eh
Two Electron Energy	1479.06631046	Eh
Potential Energy	-2014.99646328	Eh
Kinetic Energy	1004.43657404	Eh
Virial Ratio	2.00609627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54115	7.39338	0.85223
y	18.31375	-17.34045	0.97330
z	-1.99199	2.39489	0.40291
μ [Debye]			3.44407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55988923	Eh
Dispersion correction	-0.01335762	Eh
Final Single Point Energy	-1010.46052975	Eh
Nuclear Repulsion	1096.75573276	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF5_orca
B	0.596082	-1.628025	0.158110
F	0.683717	-0.723294	1.246523
F	1.848888	-1.677085	-0.459434
F	0.213197	-2.863290	0.651687
O	-0.416408	-1.172512	-0.817392
H	-0.140944	-0.510342	-1.541945
H	-1.423796	-0.947433	-0.418995
H	0.169106	3.019157	-0.811693
H	1.238965	2.696648	0.933559
H	3.737355	0.756438	-1.593896
O	-2.582105	-0.663731	0.129443
H	-2.664193	-1.241238	0.918747
O	0.240086	0.578756	-2.549119
H	-0.174594	1.413347	-2.249675
H	-2.564006	0.286497	0.431155
H	1.191264	0.718118	-2.440412
O	1.534137	3.022586	0.067359
H	2.109240	2.330812	-0.295017
O	-0.672486	2.859443	-1.325183
H	-0.871084	3.669610	-1.798617
O	2.841764	0.804349	-1.254808
H	2.646445	-0.067400	-0.876472
O	-2.366746	-2.506746	2.139404
H	-2.884776	-3.287752	1.934471
H	-1.456585	-2.746763	1.927872
O	-2.293451	1.870962	0.794094
H	-1.897804	2.284246	0.007985
H	-1.600672	1.935135	1.466268
O	0.241078	1.748096	2.226311
H	0.420147	1.772303	3.168186
H	0.391771	0.831264	1.940898

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	F3	1.397602
B1	F2	1.418048
B1	F4	1.384232
B1	O5	1.477915
O5	H6	1.019474
O5	H7	1.106441
H7	O11	1.312612
H8	O19	0.998728
H9	O17	0.971424
H10	O21	0.958832
O11	H12	0.981455
O11	H15	0.997141
O13	H16	0.967460
O13	H14	0.978861
O17	H18	0.969851
O19	H20	0.959141
O21	H22	0.970172
O23	H25	0.964752
O23	H24	0.959335
O26	H27	0.972269
O26	H28	0.967408
O29	H31	0.971982
O29	H30	0.959052

Total SCF energy

	Value	Units
Total Energy	-1010.55988293	Eh
Nuclear Repulsion	1096.69846537	Eh
Electronic Energy	-2107.25834830	Eh
One Electron Energy	-3586.26381876	Eh
Two Electron Energy	1479.00547046	Eh
Potential Energy	-2014.99654558	Eh
Kinetic Energy	1004.43666265	Eh
Virial Ratio	2.00609617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54125	7.39551	0.85426
y	18.31467	-17.34189	0.97278
z	-1.99361	2.39404	0.40044
μ [Debye]			3.44450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55988293	Eh
Dispersion correction	-0.01335659	Eh
Final Single Point Energy	-1010.46053297	Eh
Nuclear Repulsion	1096.69846537	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF5_orca
B	0.596082	-1.628025	0.158110
F	0.683717	-0.723294	1.246523
F	1.848888	-1.677085	-0.459434
F	0.213197	-2.863290	0.651687
O	-0.416408	-1.172512	-0.817392
H	-0.140944	-0.510342	-1.541945
H	-1.423796	-0.947433	-0.418995
H	0.169106	3.019157	-0.811693
H	1.238965	2.696648	0.933559
H	3.737355	0.756438	-1.593896
O	-2.582105	-0.663731	0.129443
H	-2.664193	-1.241238	0.918747
O	0.240086	0.578756	-2.549119
H	-0.174594	1.413347	-2.249675
H	-2.564006	0.286497	0.431155
H	1.191264	0.718118	-2.440412
O	1.534137	3.022586	0.067359
H	2.109240	2.330812	-0.295017
O	-0.672486	2.859443	-1.325183
H	-0.871084	3.669610	-1.798617
O	2.841764	0.804349	-1.254808
H	2.646445	-0.067400	-0.876472
O	-2.366746	-2.506746	2.139404
H	-2.884776	-3.287752	1.934471
H	-1.456585	-2.746763	1.927872
O	-2.293451	1.870962	0.794094
H	-1.897804	2.284246	0.007985
H	-1.600672	1.935135	1.466268
O	0.241078	1.748096	2.226311
H	0.420147	1.772303	3.168186
H	0.391771	0.831264	1.940898

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	F3	1.397602
B1	F2	1.418048
B1	F4	1.384232
B1	O5	1.477915
O5	H6	1.019474
O5	H7	1.106441
H7	O11	1.312612
H8	O19	0.998728
H9	O17	0.971424
H10	O21	0.958832
O11	H12	0.981455
O11	H15	0.997141
O13	H16	0.967460
O13	H14	0.978861
O17	H18	0.969851
O19	H20	0.959141
O21	H22	0.970172
O23	H25	0.964752
O23	H24	0.959335
O26	H27	0.972269
O26	H28	0.967408
O29	H31	0.971982
O29	H30	0.959052

Total SCF energy

	Value	Units
Total Energy	-1010.55988554	Eh
Nuclear Repulsion	1096.69846537	Eh
Electronic Energy	-2107.25835091	Eh
One Electron Energy	-3586.26414809	Eh
Two Electron Energy	1479.00579718	Eh
Potential Energy	-2014.99677782	Eh
Kinetic Energy	1004.43689228	Eh
Virial Ratio	2.00609595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54125	7.39541	0.85416
y	18.31467	-17.34187	0.97280
z	-1.99361	2.39424	0.40063
μ [Debye]			3.44452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55988554	Eh
Dispersion correction	-0.01335659	Eh
Final Single Point Energy	-1010.46053559	Eh
Nuclear Repulsion	1096.69846537	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