/9H2O/7H2O-OH-H3O-BF3/gas CONF18

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497686
Program:	Orca 5.0.4 - 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/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.229199	-0.699939	1.135565
F	1.295140	0.029137	2.343052
F	1.397312	-2.053544	1.398657
F	-0.005491	-0.465974	0.537867
O	2.247692	-0.212245	0.178134
H	3.135142	-0.425740	0.478651
H	-2.065809	1.235042	1.328984
H	2.069271	-1.504551	-2.798557
O	-2.413322	1.367889	0.416958
H	-1.435340	1.982028	-0.424562
O	-1.369035	1.015014	2.913088
H	-1.783196	0.288278	3.382603
H	-2.546734	0.483316	0.037131
H	-0.453022	0.733795	2.781215
O	1.356024	-1.232312	-2.218711
H	1.766097	-0.878500	-1.400838
O	1.623722	2.425603	-0.082567
H	1.615410	2.747652	0.822175
H	1.946061	1.499962	-0.020362
O	-2.517744	-1.025287	-1.269805
H	-3.322463	-1.423159	-1.607115
H	-1.889597	-1.770300	-1.095132
O	-0.774916	0.484834	-2.823840
H	-1.488969	-0.066286	-2.445712
H	0.026394	-0.066070	-2.746729
O	-0.729947	2.336091	-1.127190
H	0.187305	2.397485	-0.702794
H	-0.700412	1.625391	-1.883049
O	-0.680521	-2.963441	-1.032693
H	0.041475	-2.543258	-1.525971
H	-0.348622	-2.987909	-0.129810

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	1.389146
B1	F4	1.391561
B1	F2	1.412064
B1	O5	1.480489
O5	H6	0.960967
H7	O9	0.984990
H8	O15	0.958674
O9	H13	0.971873
H10	O26	1.056705
O11	H14	0.967241
O11	H12	0.959228
O15	H16	0.980948
O17	H19	0.982132
O17	H18	0.960387
O20	H22	0.990012
O20	H21	0.958985
O23	H24	0.978052
O23	H25	0.975469
O26	H28	1.037926
O26	H27	1.012538
O29	H31	0.962265
O29	H30	0.970132

Total SCF energy

	Value	Units
Total Energy	-1010.56250935	Eh
Nuclear Repulsion	1117.83874182	Eh
Electronic Energy	-2128.40125118	Eh
One Electron Energy	-3628.89603908	Eh
Two Electron Energy	1500.49478790	Eh
Potential Energy	-2014.96813413	Eh
Kinetic Energy	1004.40562477	Eh
Virial Ratio	2.00612988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79544	9.33404	0.53860
y	5.19351	-5.86890	-0.67540
z	-12.63959	12.22974	-0.40985
μ [Debye]			2.43034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56250935	Eh
Dispersion correction	-0.01374856	Eh
Final Single Point Energy	-1010.46401418	Eh
Nuclear Repulsion	1117.83874182	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.228576	-0.702017	1.138979
F	1.298133	0.029266	2.344739
F	1.398181	-2.055567	1.403504
F	-0.007876	-0.470171	0.544548
O	2.244951	-0.215478	0.177996
H	3.133268	-0.427780	0.477064
H	-2.067951	1.234553	1.327738
H	2.069849	-1.499698	-2.799097
O	-2.414595	1.368319	0.415562
H	-1.433931	1.980986	-0.424209
O	-1.366706	1.017455	2.909839
H	-1.781684	0.296469	3.387128
H	-2.547748	0.483900	0.035424
H	-0.451191	0.733350	2.779615
O	1.354877	-1.233193	-2.218612
H	1.763200	-0.871332	-1.403263
O	1.622818	2.422136	-0.081602
H	1.614816	2.744266	0.823178
H	1.944103	1.495986	-0.019462
O	-2.516555	-1.026103	-1.271131
H	-3.320698	-1.425904	-1.607447
H	-1.886752	-1.769475	-1.094672
O	-0.775725	0.485524	-2.824711
H	-1.489441	-0.065219	-2.445239
H	0.025868	-0.064741	-2.746499
O	-0.730026	2.336128	-1.127582
H	0.188246	2.396654	-0.704905
H	-0.702887	1.626720	-1.884924
O	-0.678395	-2.963303	-1.033839
H	0.042180	-2.541973	-1.528228
H	-0.345808	-2.986741	-0.131190

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	1.389546
B1	F4	1.391371
B1	F2	1.411903
B1	O5	1.480955
O5	H6	0.961052
H7	O9	0.984947
H8	O15	0.958735
O9	H13	0.971819
H10	O26	1.056571
O11	H14	0.967389
O11	H12	0.959079
O15	H16	0.981053
O17	H19	0.982262
O17	H18	0.960447
O20	H22	0.990147
O20	H21	0.958955
O23	H24	0.978114
O23	H25	0.975428
O26	H28	1.038057
O26	H27	1.012691
O29	H31	0.962257
O29	H30	0.970138

Total SCF energy

	Value	Units
Total Energy	-1010.56254661	Eh
Nuclear Repulsion	1117.77632942	Eh
Electronic Energy	-2128.33887603	Eh
One Electron Energy	-3628.76543118	Eh
Two Electron Energy	1500.42655515	Eh
Potential Energy	-2014.96671550	Eh
Kinetic Energy	1004.40416888	Eh
Virial Ratio	2.00613137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79599	9.33468	0.53869
y	5.22442	-5.88362	-0.65920
z	-12.67243	12.26302	-0.40941
μ [Debye]			2.40110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56254661	Eh
Dispersion correction	-0.01374981	Eh
Final Single Point Energy	-1010.46403806	Eh
Nuclear Repulsion	1117.77632942	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.227103	-0.706528	1.144864
F	1.302336	0.029438	2.347068
F	1.401060	-2.059550	1.412565
F	-0.012887	-0.480057	0.556467
O	2.238952	-0.220691	0.177232
H	3.128930	-0.430617	0.473434
H	-2.068866	1.234440	1.325158
H	2.070030	-1.489966	-2.800601
O	-2.416266	1.368380	0.413320
H	-1.436832	1.983398	-0.427192
O	-1.361972	1.024996	2.905498
H	-1.778422	0.313718	3.395851
H	-2.548766	0.483730	0.033641
H	-0.448128	0.734850	2.775360
O	1.352726	-1.226640	-2.221411
H	1.758159	-0.875386	-1.399877
O	1.620958	2.415562	-0.079636
H	1.613978	2.738414	0.824973
H	1.940362	1.488578	-0.016922
O	-2.513238	-1.027884	-1.272830
H	-3.316979	-1.429059	-1.608362
H	-1.881754	-1.770010	-1.096154
O	-0.779681	0.487937	-2.826493
H	-1.492160	-0.063844	-2.445715
H	0.022291	-0.061909	-2.750515
O	-0.729775	2.336605	-1.128106
H	0.187785	2.393313	-0.702787
H	-0.704060	1.627812	-1.886291
O	-0.672175	-2.961377	-1.036999
H	0.047478	-2.539226	-1.532183
H	-0.339099	-2.985378	-0.134553

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	1.390177
B1	F4	1.391070
B1	F2	1.411595
B1	O5	1.481954
O5	H6	0.961179
H7	O9	0.984924
H8	O15	0.958815
O9	H13	0.971760
H10	O26	1.056393
O11	H14	0.967591
O11	H12	0.959058
O15	H16	0.981159
O17	H19	0.982472
O17	H18	0.960520
O20	H22	0.990322
O20	H21	0.958917
O23	H24	0.978305
O23	H25	0.975327
O26	H28	1.038216
O26	H27	1.012931
O29	H31	0.962250
O29	H30	0.970216

Total SCF energy

	Value	Units
Total Energy	-1010.56261737	Eh
Nuclear Repulsion	1117.71345189	Eh
Electronic Energy	-2128.27606926	Eh
One Electron Energy	-3628.63283654	Eh
Two Electron Energy	1500.35676728	Eh
Potential Energy	-2014.96505013	Eh
Kinetic Energy	1004.40243276	Eh
Virial Ratio	2.00613318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79669	9.33399	0.53730
y	5.26494	-5.91955	-0.65461
z	-12.72609	12.32248	-0.40361
μ [Debye]			2.38456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56261737	Eh
Dispersion correction	-0.01375189	Eh
Final Single Point Energy	-1010.46406235	Eh
Nuclear Repulsion	1117.71345189	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.224859	-0.715967	1.151558
F	1.302410	0.026998	2.348803
F	1.408287	-2.066945	1.423419
F	-0.019200	-0.499521	0.568516
O	2.230565	-0.228380	0.176919
H	3.122408	-0.434895	0.469816
H	-2.068072	1.237903	1.323000
H	2.068643	-1.476627	-2.802328
O	-2.417615	1.367435	0.411299
H	-1.437951	1.984236	-0.428996
O	-1.355879	1.041831	2.903058
H	-1.774286	0.342188	3.408783
H	-2.547202	0.480995	0.034746
H	-0.445778	0.742404	2.768945
O	1.349197	-1.218976	-2.223240
H	1.752134	-0.871374	-1.398341
O	1.617378	2.406516	-0.075982
H	1.610771	2.728257	0.828961
H	1.933293	1.477970	-0.014411
O	-2.507834	-1.030899	-1.274271
H	-3.311458	-1.431835	-1.610308
H	-1.875596	-1.773329	-1.101206
O	-0.785526	0.491246	-2.828505
H	-1.495758	-0.063933	-2.447716
H	0.017874	-0.057203	-2.756308
O	-0.730117	2.337440	-1.128508
H	0.187054	2.392432	-0.701307
H	-0.704148	1.628698	-1.887022
O	-0.663333	-2.960241	-1.042218
H	0.055729	-2.537709	-1.538182
H	-0.329765	-2.985607	-0.139988

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	1.390214
B1	F4	1.390852
B1	F2	1.411172
B1	O5	1.482939
O5	H6	0.961156
H7	O9	0.984966
H8	O15	0.958817
O9	H13	0.971782
H10	O26	1.055983
O11	H14	0.967433
O11	H12	0.959334
O15	H16	0.981654
O17	H19	0.982747
O17	H18	0.960460
O20	H22	0.990393
O20	H21	0.958896
O23	H24	0.978598
O23	H25	0.975428
O26	H28	1.038428
O26	H27	1.013276
O29	H31	0.962253
O29	H30	0.970342

Total SCF energy

	Value	Units
Total Energy	-1010.56268900	Eh
Nuclear Repulsion	1117.62154943	Eh
Electronic Energy	-2128.18423843	Eh
One Electron Energy	-3628.43973852	Eh
Two Electron Energy	1500.25550009	Eh
Potential Energy	-2014.96552532	Eh
Kinetic Energy	1004.40283632	Eh
Virial Ratio	2.00613285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78964	9.32944	0.53980
y	5.35557	-5.99546	-0.63989
z	-12.79138	12.38741	-0.40397
μ [Debye]			2.36268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.562689	Eh
Dispersion correction	-0.01375469	Eh
Final Single Point Energy	-1010.46407919	Eh
Nuclear Repulsion	1117.62154943	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.223455	-0.723805	1.154081
F	1.298418	0.022186	2.349437
F	1.415199	-2.072654	1.427030
F	-0.022546	-0.514174	0.572666
O	2.225745	-0.232323	0.177398
H	3.118387	-0.438119	0.468072
H	-2.066942	1.241483	1.323563
H	2.068744	-1.468665	-2.802942
O	-2.417052	1.365185	0.411319
H	-1.439919	1.985073	-0.430483
O	-1.350354	1.058614	2.902753
H	-1.772217	0.367051	3.416415
H	-2.542381	0.476904	0.037621
H	-0.443142	0.751302	2.768689
O	1.348056	-1.213771	-2.224340
H	1.748978	-0.869517	-1.396541
O	1.613923	2.400995	-0.072834
H	1.606713	2.722210	0.832233
H	1.928416	1.471884	-0.011415
O	-2.503945	-1.034094	-1.276614
H	-3.307129	-1.437020	-1.611464
H	-1.870124	-1.775335	-1.103511
O	-0.787625	0.493877	-2.829763
H	-1.496822	-0.061427	-2.446947
H	0.016361	-0.053651	-2.756928
O	-0.731562	2.338462	-1.128886
H	0.185702	2.390101	-0.700983
H	-0.708290	1.631448	-1.889447
O	-0.658593	-2.963916	-1.049898
H	0.059698	-2.536084	-1.542611
H	-0.328065	-2.989065	-0.146542

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	1.389482
B1	F4	1.390866
B1	F2	1.411027
B1	O5	1.483256
O5	H6	0.961069
H7	O9	0.984920
H8	O15	0.958719
O9	H13	0.971803
H10	O26	1.055661
O11	H14	0.967185
O11	H12	0.959206
O15	H16	0.982090
O17	H19	0.982815
O17	H18	0.960405
O20	H22	0.990521
O20	H21	0.958947
O23	H24	0.978709
O23	H25	0.975441
O26	H28	1.038684
O26	H27	1.013480
O29	H31	0.962254
O29	H30	0.970437

Total SCF energy

	Value	Units
Total Energy	-1010.56269820	Eh
Nuclear Repulsion	1117.47174485	Eh
Electronic Energy	-2128.03444304	Eh
One Electron Energy	-3628.12666036	Eh
Two Electron Energy	1500.09221732	Eh
Potential Energy	-2014.96878189	Eh
Kinetic Energy	1004.40608369	Eh
Virial Ratio	2.00612961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78837	9.32566	0.53729
y	5.43418	-6.05997	-0.62579
z	-12.80452	12.41276	-0.39176
μ [Debye]			2.32093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5626982	Eh
Dispersion correction	-0.01375481	Eh
Final Single Point Energy	-1010.46408914	Eh
Nuclear Repulsion	1117.47174485	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.221842	-0.733226	1.155195
F	1.289880	0.012419	2.351510
F	1.423748	-2.079412	1.426357
F	-0.025378	-0.530341	0.573128
O	2.221707	-0.234023	0.179872
H	3.114856	-0.442178	0.467280
H	-2.063894	1.245769	1.326109
H	2.068243	-1.461987	-2.802522
O	-2.414520	1.361808	0.413238
H	-1.440815	1.984370	-0.431302
O	-1.341404	1.082816	2.901826
H	-1.770388	0.403985	3.426425
H	-2.535956	0.471643	0.043189
H	-0.437707	0.763057	2.772678
O	1.347403	-1.208422	-2.223660
H	1.747431	-0.864190	-1.395282
O	1.607850	2.397466	-0.067706
H	1.598359	2.718033	0.837575
H	1.922465	1.468357	-0.006118
O	-2.499653	-1.038892	-1.277379
H	-3.303691	-1.439686	-1.612783
H	-1.866238	-1.781971	-1.111425
O	-0.789527	0.495851	-2.830020
H	-1.497111	-0.061170	-2.446493
H	0.015669	-0.050037	-2.756974
O	-0.734443	2.339978	-1.129966
H	0.182769	2.391231	-0.701828
H	-0.710902	1.633080	-1.891013
O	-0.655001	-2.971982	-1.062737
H	0.063639	-2.537896	-1.549639
H	-0.328115	-3.001235	-0.158202

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	1.387988
B1	F4	1.391230
B1	F2	1.411306
B1	O5	1.483303
O5	H6	0.961066
H7	O9	0.984752
H8	O15	0.958638
O9	H13	0.971636
H10	O26	1.055249
O11	H14	0.967261
O11	H12	0.959189
O15	H16	0.982206
O17	H19	0.982863
O17	H18	0.960410
O20	H22	0.990415
O20	H21	0.958962
O23	H24	0.978795
O23	H25	0.975536
O26	H28	1.038967
O26	H27	1.013512
O29	H31	0.962234
O29	H30	0.970540

Total SCF energy

	Value	Units
Total Energy	-1010.56262648	Eh
Nuclear Repulsion	1117.23610327	Eh
Electronic Energy	-2127.79872974	Eh
One Electron Energy	-3627.66190263	Eh
Two Electron Energy	1499.86317289	Eh
Potential Energy	-2014.97306688	Eh
Kinetic Energy	1004.41044040	Eh
Virial Ratio	2.00612517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78333	9.31648	0.53315
y	5.53021	-6.14227	-0.61206
z	-12.80209	12.42278	-0.37931
μ [Debye]			2.27735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56262648	Eh
Dispersion correction	-0.01374931	Eh
Final Single Point Energy	-1010.46409237	Eh
Nuclear Repulsion	1117.23610327	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF18_orca
B	1.221842	-0.733226	1.155195
F	1.289880	0.012419	2.351510
F	1.423748	-2.079412	1.426357
F	-0.025378	-0.530341	0.573128
O	2.221707	-0.234023	0.179872
H	3.114856	-0.442178	0.467280
H	-2.063894	1.245769	1.326109
H	2.068243	-1.461987	-2.802522
O	-2.414520	1.361808	0.413238
H	-1.440815	1.984370	-0.431302
O	-1.341404	1.082816	2.901826
H	-1.770388	0.403985	3.426425
H	-2.535956	0.471643	0.043189
H	-0.437707	0.763057	2.772678
O	1.347403	-1.208422	-2.223660
H	1.747431	-0.864190	-1.395282
O	1.607850	2.397466	-0.067706
H	1.598359	2.718033	0.837575
H	1.922465	1.468357	-0.006118
O	-2.499653	-1.038892	-1.277379
H	-3.303691	-1.439686	-1.612783
H	-1.866238	-1.781971	-1.111425
O	-0.789527	0.495851	-2.830020
H	-1.497111	-0.061170	-2.446493
H	0.015669	-0.050037	-2.756974
O	-0.734443	2.339978	-1.129966
H	0.182769	2.391231	-0.701828
H	-0.710902	1.633080	-1.891013
O	-0.655001	-2.971982	-1.062737
H	0.063639	-2.537896	-1.549639
H	-0.328115	-3.001235	-0.158202

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	1.387988
B1	F4	1.391230
B1	F2	1.411306
B1	O5	1.483303
O5	H6	0.961066
H7	O9	0.984752
H8	O15	0.958638
O9	H13	0.971636
H10	O26	1.055249
O11	H14	0.967261
O11	H12	0.959189
O15	H16	0.982206
O17	H19	0.982863
O17	H18	0.960410
O20	H22	0.990415
O20	H21	0.958962
O23	H24	0.978795
O23	H25	0.975536
O26	H28	1.038967
O26	H27	1.013512
O29	H31	0.962234
O29	H30	0.970540

Total SCF energy

	Value	Units
Total Energy	-1010.56262395	Eh
Nuclear Repulsion	1117.23610327	Eh
Electronic Energy	-2127.79872722	Eh
One Electron Energy	-3627.66171669	Eh
Two Electron Energy	1499.86298947	Eh
Potential Energy	-2014.97290552	Eh
Kinetic Energy	1004.41028157	Eh
Virial Ratio	2.00612533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78333	9.31644	0.53311
y	5.53021	-6.14224	-0.61203
z	-12.80209	12.42277	-0.37932
μ [Debye]			2.27724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56262395	Eh
Dispersion correction	-0.01374931	Eh
Final Single Point Energy	-1010.46408985	Eh
Nuclear Repulsion	1117.23610327	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