/7H2O/7H2O-BF3/gas CONF76

Title:	/7H2O/7H2O-BF3/gas CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496603
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.310185	1.673441	-0.846532
H	1.491467	1.821418	0.166221
H	1.989026	0.982693	-1.235388
H	0.770223	2.265978	1.986038
O	-0.785404	2.569234	2.462661
H	-1.172182	3.405471	2.192854
O	-0.894515	0.444450	-0.968270
H	0.384641	1.242348	-0.922019
H	-1.341242	1.873259	2.076109
H	-1.627939	0.801777	-1.478701
O	1.644215	1.975700	1.613311
H	1.813914	1.110462	2.015243
O	0.295005	-3.351893	-0.094911
H	0.324530	-2.628463	0.542073
H	-0.648470	-3.496512	-0.214647
O	2.779191	-0.101760	-1.774942
H	3.259157	0.092567	-2.582951
H	2.132708	-0.843436	-1.979806
O	0.900788	-1.804710	-2.265382
H	0.123944	-1.240517	-2.168241
H	0.788622	-2.474237	-1.554461
B	-1.365402	-0.255306	0.246185
F	-2.107213	-1.375282	-0.093794
F	-0.222836	-0.617999	0.972585
F	-2.164919	0.605870	1.030487

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.039437
O1	H8	1.023802
O1	H3	1.043632
H4	O11	0.993503
O5	H9	0.970958
O5	H6	0.960044
O7	H10	0.962358
O7	B22	1.478612
O11	H12	0.969012
O13	H14	0.964350
O13	H15	0.961975
O16	H18	1.004984
O16	H17	0.959692
O19	H21	0.982983
O19	H20	0.965006
B22	F23	1.385718
B22	F24	1.401663
B22	F25	1.412792

Total SCF energy

	Value	Units
Total Energy	-857.97826076	Eh
Nuclear Repulsion	808.66162905	Eh
Electronic Energy	-1666.63988981	Eh
One Electron Energy	-2800.83270819	Eh
Two Electron Energy	1134.19281838	Eh
Potential Energy	-1710.76051190	Eh
Kinetic Energy	852.78225113	Eh
Virial Ratio	2.00609301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44159	-13.09137	0.35022
y	4.41771	-3.11197	1.30574
z	-5.23388	4.38726	-0.84662
μ [Debye]			4.05445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97826076	Eh
Dispersion correction	-0.00995394	Eh
Final Single Point Energy	-857.90127919	Eh
Nuclear Repulsion	808.66162905	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.309281	1.673873	-0.844283
H	1.498910	1.809851	0.168973
H	1.984401	0.986832	-1.246361
H	0.770310	2.267211	1.984067
O	-0.786388	2.566869	2.464055
H	-1.173560	3.399436	2.188133
O	-0.901310	0.447368	-0.971156
H	0.381983	1.246668	-0.917564
H	-1.343022	1.869356	2.082240
H	-1.634385	0.804843	-1.478910
O	1.645540	1.977270	1.615218
H	1.810766	1.116611	2.012961
O	0.296822	-3.356825	-0.098600
H	0.328729	-2.636505	0.540889
H	-0.646579	-3.503343	-0.212118
O	2.782360	-0.103494	-1.769916
H	3.264851	0.087433	-2.576993
H	2.134717	-0.844032	-1.977614
O	0.903406	-1.805146	-2.265820
H	0.125360	-1.242174	-2.180172
H	0.782027	-2.474475	-1.557099
B	-1.367555	-0.250308	0.247797
F	-2.105762	-1.374493	-0.086709
F	-0.218147	-0.600613	0.971073
F	-2.165265	0.612346	1.031631

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.039777
O1	H8	1.023599
O1	H3	1.043781
H4	O11	0.993047
O5	H9	0.970643
O5	H6	0.958751
O7	H10	0.960730
O7	B22	1.479859
O11	H12	0.962410
O13	H14	0.963756
O13	H15	0.961436
O16	H18	1.005473
O16	H17	0.959492
O19	H21	0.982354
O19	H20	0.964173
B22	F23	1.385870
B22	F24	1.402491
B22	F25	1.412412

Total SCF energy

	Value	Units
Total Energy	-857.97814831	Eh
Nuclear Repulsion	808.46069467	Eh
Electronic Energy	-1666.43884299	Eh
One Electron Energy	-2800.43089965	Eh
Two Electron Energy	1133.99205666	Eh
Potential Energy	-1710.77629791	Eh
Kinetic Energy	852.79814960	Eh
Virial Ratio	2.00607412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42985	-13.08868	0.34117
y	4.34625	-3.07258	1.27367
z	-5.26194	4.39925	-0.86269
μ [Debye]			4.00514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97814831	Eh
Dispersion correction	-0.00994546	Eh
Final Single Point Energy	-857.90139119	Eh
Nuclear Repulsion	808.46069467	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.309727	1.672310	-0.845458
H	1.491856	1.823585	0.167404
H	1.987524	0.979466	-1.230987
H	0.771512	2.266382	1.985296
O	-0.787068	2.565251	2.465998
H	-1.174470	3.394229	2.181349
O	-0.907497	0.450016	-0.974154
H	0.381904	1.247688	-0.919623
H	-1.342468	1.865109	2.087256
H	-1.641055	0.810477	-1.477709
O	1.645963	1.977697	1.614570
H	1.809684	1.117167	2.006078
O	0.297534	-3.358875	-0.101877
H	0.332373	-2.640668	0.539413
H	-0.646014	-3.508450	-0.208309
O	2.785870	-0.107510	-1.767454
H	3.266050	0.084561	-2.575580
H	2.136747	-0.846749	-1.976367
O	0.904507	-1.805821	-2.268280
H	0.126447	-1.242625	-2.189778
H	0.779704	-2.472568	-1.558175
B	-1.368267	-0.246795	0.248783
F	-2.105239	-1.372973	-0.081340
F	-0.213938	-0.592020	0.968133
F	-2.163890	0.615675	1.034536

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040166
O1	H8	1.023064
O1	H3	1.043108
H4	O11	0.992694
O5	H9	0.970625
O5	H6	0.958285
O7	H10	0.960004
O7	B22	1.481023
O11	H12	0.959476
O13	H14	0.963477
O13	H15	0.961240
O16	H18	1.005723
O16	H17	0.959443
O19	H21	0.982027
O19	H20	0.963706
B22	F23	1.385780
B22	F24	1.403253
B22	F25	1.412189

Total SCF energy

	Value	Units
Total Energy	-857.97802981	Eh
Nuclear Repulsion	808.28821171	Eh
Electronic Energy	-1666.26624152	Eh
One Electron Energy	-2800.08238255	Eh
Two Electron Energy	1133.81614103	Eh
Potential Energy	-1710.78001280	Eh
Kinetic Energy	852.80198299	Eh
Virial Ratio	2.00606946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41566	-13.08189	0.33377
y	4.31287	-3.04619	1.26668
z	-5.26854	4.41082	-0.85772
μ [Debye]			3.97982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97802981	Eh
Dispersion correction	-0.00994056	Eh
Final Single Point Energy	-857.90141192	Eh
Nuclear Repulsion	808.28821171	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.308908	1.672347	-0.845594
H	1.492965	1.819101	0.167637
H	1.985826	0.981476	-1.235057
H	0.771149	2.267536	1.985161
O	-0.787722	2.565216	2.467166
H	-1.175911	3.392465	2.177550
O	-0.909861	0.451533	-0.974784
H	0.381310	1.248665	-0.921024
H	-1.341033	1.862794	2.089108
H	-1.644334	0.814952	-1.475483
O	1.645565	1.979691	1.613915
H	1.810819	1.118311	2.005994
O	0.298185	-3.357550	-0.102159
H	0.333355	-2.638864	0.538646
H	-0.645334	-3.509019	-0.206933
O	2.786348	-0.108854	-1.763908
H	3.268475	0.081041	-2.571491
H	2.137236	-0.847854	-1.973230
O	0.904495	-1.805555	-2.269696
H	0.126220	-1.242269	-2.193463
H	0.778800	-2.472099	-1.559470
B	-1.367784	-0.246600	0.248705
F	-2.105586	-1.372177	-0.080613
F	-0.212437	-0.594287	0.965482
F	-2.162160	0.614557	1.037265

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040217
O1	H8	1.022563
O1	H3	1.042690
H4	O11	0.992614
O5	H9	0.970813
O5	H6	0.958597
O7	H10	0.960325
O7	B22	1.481219
O11	H12	0.960734
O13	H14	0.963524
O13	H15	0.961326
O16	H18	1.005626
O16	H17	0.959529
O19	H21	0.982090
O19	H20	0.963750
B22	F23	1.385542
B22	F24	1.403382
B22	F25	1.412251

Total SCF energy

	Value	Units
Total Energy	-857.97805362	Eh
Nuclear Repulsion	808.27964489	Eh
Electronic Energy	-1666.25769851	Eh
One Electron Energy	-2800.06590112	Eh
Two Electron Energy	1133.80820262	Eh
Potential Energy	-1710.77564669	Eh
Kinetic Energy	852.79759306	Eh
Virial Ratio	2.00607467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41185	-13.07493	0.33692
y	4.31331	-3.04937	1.26394
z	-5.27327	4.41147	-0.86180
μ [Debye]			3.98160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97805362	Eh
Dispersion correction	-0.00993983	Eh
Final Single Point Energy	-857.90143077	Eh
Nuclear Repulsion	808.27964489	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.307207	1.671898	-0.846966
H	1.491306	1.817752	0.166829
H	1.983289	0.981347	-1.235597
H	0.770877	2.269675	1.985092
O	-0.789118	2.564346	2.469861
H	-1.179356	3.386397	2.166820
O	-0.917113	0.456886	-0.976437
H	0.379675	1.251361	-0.924690
H	-1.338083	1.855988	2.095492
H	-1.654362	0.827939	-1.468263
O	1.644654	1.983653	1.610975
H	1.813415	1.121085	2.003021
O	0.301355	-3.355810	-0.102651
H	0.336883	-2.634093	0.534739
H	-0.641879	-3.511262	-0.204134
O	2.787840	-0.114979	-1.753489
H	3.276412	0.071948	-2.558066
H	2.137345	-0.850692	-1.968693
O	0.903439	-1.806057	-2.273288
H	0.124354	-1.242906	-2.204672
H	0.773852	-2.472042	-1.563103
B	-1.366546	-0.245280	0.248020
F	-2.104921	-1.370860	-0.077966
F	-0.206036	-0.594551	0.956484
F	-2.157000	0.612810	1.044410

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040647
O1	H8	1.021376
O1	H3	1.041625
H4	O11	0.992602
O5	H9	0.971229
O5	H6	0.959108
O7	H10	0.960786
O7	B22	1.481324
O11	H12	0.962395
O13	H14	0.963537
O13	H15	0.961330
O16	H18	1.005351
O16	H17	0.959681
O19	H21	0.982187
O19	H20	0.963753
B22	F23	1.385061
B22	F24	1.403814
B22	F25	1.412577

Total SCF energy

	Value	Units
Total Energy	-857.97806189	Eh
Nuclear Repulsion	808.33424054	Eh
Electronic Energy	-1666.31230243	Eh
One Electron Energy	-2800.17780685	Eh
Two Electron Energy	1133.86550442	Eh
Potential Energy	-1710.77075594	Eh
Kinetic Energy	852.79269405	Eh
Virial Ratio	2.00608046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38814	-13.05037	0.33777
y	4.30714	-3.04600	1.26113
z	-5.27909	4.41053	-0.86857
μ [Debye]			3.98581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97806189	Eh
Dispersion correction	-0.00993952	Eh
Final Single Point Energy	-857.90143755	Eh
Nuclear Repulsion	808.33424054	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.306562	1.672279	-0.847735
H	1.489590	1.820033	0.166309
H	1.982215	0.979769	-1.232609
H	0.770383	2.270268	1.984216
O	-0.789304	2.563472	2.470405
H	-1.180530	3.383452	2.163851
O	-0.920097	0.460403	-0.976784
H	0.378613	1.253091	-0.925404
H	-1.337006	1.853235	2.097723
H	-1.658805	0.834161	-1.464030
O	1.644250	1.985448	1.609063
H	1.814703	1.123568	2.001057
O	0.303167	-3.354862	-0.104116
H	0.339037	-2.631533	0.531529
H	-0.640015	-3.512685	-0.202192
O	2.787067	-0.118393	-1.748512
H	3.279536	0.066226	-2.551220
H	2.136263	-0.853245	-1.964896
O	0.901687	-1.806946	-2.276203
H	0.122184	-1.244467	-2.209147
H	0.773004	-2.471602	-1.564616
B	-1.365286	-0.244608	0.246928
F	-2.103114	-1.370566	-0.078569
F	-0.202102	-0.593393	0.951375
F	-2.154507	0.611449	1.047305

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040969
O1	H8	1.021196
O1	H3	1.041252
H4	O11	0.992726
O5	H9	0.971239
O5	H6	0.958854
O7	H10	0.960621
O7	B22	1.480778
O11	H12	0.962055
O13	H14	0.963606
O13	H15	0.961311
O16	H18	1.005174
O16	H17	0.959661
O19	H21	0.982183
O19	H20	0.963589
B22	F23	1.384962
B22	F24	1.403885
B22	F25	1.412907

Total SCF energy

	Value	Units
Total Energy	-857.97808319	Eh
Nuclear Repulsion	808.47020650	Eh
Electronic Energy	-1666.44828968	Eh
One Electron Energy	-2800.44696377	Eh
Two Electron Energy	1133.99867408	Eh
Potential Energy	-1710.77320528	Eh
Kinetic Energy	852.79512210	Eh
Virial Ratio	2.00607762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37088	-13.03389	0.33700
y	4.30297	-3.04379	1.25918
z	-5.26576	4.40447	-0.86129
μ [Debye]			3.97117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97808319	Eh
Dispersion correction	-0.00994235	Eh
Final Single Point Energy	-857.90144197	Eh
Nuclear Repulsion	808.4702065	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.306036	1.673487	-0.848849
H	1.487498	1.823766	0.165668
H	1.980834	0.977655	-1.228889
H	0.769344	2.270867	1.982633
O	-0.788830	2.561674	2.470313
H	-1.181143	3.381025	2.164635
O	-0.921881	0.465075	-0.976458
H	0.377278	1.255427	-0.926294
H	-1.336253	1.850968	2.098452
H	-1.662164	0.840118	-1.459737
O	1.643632	1.987543	1.606674
H	1.816728	1.127175	1.999634
O	0.307300	-3.353723	-0.103909
H	0.341322	-2.627598	0.528733
H	-0.635500	-3.513504	-0.201404
O	2.784418	-0.123047	-1.741944
H	3.284482	0.060374	-2.540116
H	2.132358	-0.854721	-1.964287
O	0.898564	-1.809119	-2.278783
H	0.118183	-1.247666	-2.213738
H	0.768297	-2.474551	-1.568083
B	-1.363049	-0.243726	0.245046
F	-2.099761	-1.370250	-0.081301
F	-0.197938	-0.592104	0.946268
F	-2.152258	0.609413	1.049469

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.041517
O1	H8	1.021452
O1	H3	1.041136
H4	O11	0.992974
O5	H9	0.971110
O5	H6	0.958480
O7	H10	0.960331
O7	B22	1.479561
O11	H12	0.961568
O13	H14	0.963665
O13	H15	0.961201
O16	H18	1.004970
O16	H17	0.959576
O19	H21	0.982275
O19	H20	0.963564
B22	F23	1.385028
B22	F24	1.403767
B22	F25	1.413433

Total SCF energy

	Value	Units
Total Energy	-857.97811849	Eh
Nuclear Repulsion	808.71409294	Eh
Electronic Energy	-1666.69221144	Eh
One Electron Energy	-2800.93653868	Eh
Two Electron Energy	1134.24432724	Eh
Potential Energy	-1710.77804455	Eh
Kinetic Energy	852.79992606	Eh
Virial Ratio	2.00607199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.34585	-13.01250	0.33335
y	4.30142	-3.04101	1.26041
z	-5.24750	4.39185	-0.85565
μ [Debye]			3.96382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97811849	Eh
Dispersion correction	-0.00994672	Eh
Final Single Point Energy	-857.9014457	Eh
Nuclear Repulsion	808.71409294	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF76_orca
O	1.306036	1.673487	-0.848849
H	1.487498	1.823766	0.165668
H	1.980834	0.977655	-1.228889
H	0.769344	2.270867	1.982633
O	-0.788830	2.561674	2.470313
H	-1.181143	3.381025	2.164635
O	-0.921881	0.465075	-0.976458
H	0.377278	1.255427	-0.926294
H	-1.336253	1.850968	2.098452
H	-1.662164	0.840118	-1.459737
O	1.643632	1.987543	1.606674
H	1.816728	1.127175	1.999634
O	0.307300	-3.353723	-0.103909
H	0.341322	-2.627598	0.528733
H	-0.635500	-3.513504	-0.201404
O	2.784418	-0.123047	-1.741944
H	3.284482	0.060374	-2.540116
H	2.132358	-0.854721	-1.964287
O	0.898564	-1.809119	-2.278783
H	0.118183	-1.247666	-2.213738
H	0.768297	-2.474551	-1.568083
B	-1.363049	-0.243726	0.245046
F	-2.099761	-1.370250	-0.081301
F	-0.197938	-0.592104	0.946268
F	-2.152258	0.609413	1.049469

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.041517
O1	H8	1.021452
O1	H3	1.041136
H4	O11	0.992974
O5	H9	0.971110
O5	H6	0.958480
O7	H10	0.960331
O7	B22	1.479561
O11	H12	0.961568
O13	H14	0.963665
O13	H15	0.961201
O16	H18	1.004970
O16	H17	0.959576
O19	H21	0.982275
O19	H20	0.963564
B22	F23	1.385028
B22	F24	1.403767
B22	F25	1.413433

Total SCF energy

	Value	Units
Total Energy	-857.97812165	Eh
Nuclear Repulsion	808.71409294	Eh
Electronic Energy	-1666.69221459	Eh
One Electron Energy	-2800.93685506	Eh
Two Electron Energy	1134.24464047	Eh
Potential Energy	-1710.77822552	Eh
Kinetic Energy	852.80010387	Eh
Virial Ratio	2.00607178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.34585	-13.01252	0.33332
y	4.30142	-3.04100	1.26042
z	-5.24750	4.39181	-0.85569
μ [Debye]			3.96387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97812165	Eh
Dispersion correction	-0.00994672	Eh
Final Single Point Energy	-857.90144885	Eh
Nuclear Repulsion	808.71409294	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