/7H2O/7H2O-BF3/gas CONF42

Title:	/7H2O/7H2O-BF3/gas CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496569
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 CONF42_orca
O	0.677650	1.521831	1.414154
H	1.495800	0.696324	1.474947
H	0.844618	2.139217	0.645325
H	2.441555	-0.553198	0.576643
O	0.698897	0.810141	-2.363075
H	-0.177354	0.498051	-2.044450
O	-1.452774	0.129199	1.016717
H	-0.195772	1.045043	1.252337
H	0.677378	0.771567	-3.321683
H	-2.276431	0.487666	1.354194
O	2.276199	-0.264143	1.515981
H	1.763702	-1.007986	1.927802
O	0.557483	-2.149295	2.309887
H	0.045847	-2.191675	1.488855
H	-0.058554	-1.789308	2.952286
O	1.085676	2.970895	-0.728257
H	1.010625	2.311823	-1.445631
H	0.425360	3.643134	-0.906901
O	2.341124	-1.058522	-1.011288
H	1.728435	-1.799204	-1.016772
H	1.894750	-0.379201	-1.545782
B	-1.700375	-0.709438	-0.155484
F	-0.684246	-1.691132	-0.213132
F	-2.947956	-1.280664	-0.105665
F	-1.594062	0.070144	-1.353703

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	1.163841
O1	H3	1.000071
O1	H8	1.008156
H2	O11	1.238226
H4	O11	0.996620
O5	H9	0.959625
O5	H6	0.983228
O7	H10	0.959583
O7	B22	1.462420
O11	H12	0.992750
O13	H14	0.968329
O13	H15	0.960088
O16	H17	0.977054
O16	H18	0.959081
O19	H21	0.972836
O19	H20	0.961264
B22	F25	1.433450
B22	F23	1.414060
B22	F24	1.373040

Total SCF energy

	Value	Units
Total Energy	-857.98233221	Eh
Nuclear Repulsion	819.50244956	Eh
Electronic Energy	-1677.48478177	Eh
One Electron Energy	-2822.28496443	Eh
Two Electron Energy	1144.80018265	Eh
Potential Energy	-1710.78138772	Eh
Kinetic Energy	852.79905551	Eh
Virial Ratio	2.00607796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69631	-15.77370	-0.07739
y	8.26422	-6.88644	1.37777
z	2.88355	-3.52421	-0.64066
μ [Debye]			3.86711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98233221	Eh
Dispersion correction	-0.0103535	Eh
Final Single Point Energy	-857.90219019	Eh
Nuclear Repulsion	819.50244956	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677698	1.522017	1.413986
H	1.495783	0.696249	1.475473
H	0.846045	2.139394	0.645462
H	2.441169	-0.553496	0.577071
O	0.698361	0.810598	-2.363342
H	-0.177745	0.498130	-2.044563
O	-1.452700	0.129436	1.016350
H	-0.195334	1.045201	1.250419
H	0.677429	0.770156	-3.321834
H	-2.276295	0.487862	1.353942
O	2.275962	-0.264169	1.516348
H	1.763288	-1.007768	1.928380
O	0.557520	-2.149592	2.309780
H	0.046144	-2.191277	1.488552
H	-0.058641	-1.789967	2.952209
O	1.086307	2.971440	-0.728217
H	1.008330	2.311562	-1.444675
H	0.427009	3.644657	-0.906363
O	2.341111	-1.057653	-1.011219
H	1.730119	-1.799683	-1.017171
H	1.893292	-0.379140	-1.545466
B	-1.700490	-0.709644	-0.155500
F	-0.684309	-1.691317	-0.213081
F	-2.947948	-1.281063	-0.105081
F	-1.594528	0.069332	-1.354157

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	1.164017
O1	H3	1.000062
O1	H8	1.008113
H2	O11	1.238044
H4	O11	0.996617
O5	H9	0.959573
O5	H6	0.983269
O7	H10	0.959555
O7	B22	1.462425
O11	H12	0.992746
O13	H14	0.968328
O13	H15	0.960052
O16	H17	0.977155
O16	H18	0.958974
O19	H21	0.972801
O19	H20	0.961226
B22	F25	1.433461
B22	F23	1.414080
B22	F24	1.373031

Total SCF energy

	Value	Units
Total Energy	-857.98231525	Eh
Nuclear Repulsion	819.47795515	Eh
Electronic Energy	-1677.46027040	Eh
One Electron Energy	-2822.23361835	Eh
Two Electron Energy	1144.77334795	Eh
Potential Energy	-1710.78154746	Eh
Kinetic Energy	852.79923221	Eh
Virial Ratio	2.00607773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69800	-15.77437	-0.07638
y	8.26523	-6.89025	1.37498
z	2.88381	-3.52392	-0.64012
μ [Debye]			3.85998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98231525	Eh
Dispersion correction	-0.01035315	Eh
Final Single Point Energy	-857.90217782	Eh
Nuclear Repulsion	819.47795515	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677786	1.521987	1.414128
H	1.496006	0.696226	1.474782
H	0.845050	2.139370	0.645386
H	2.441453	-0.553475	0.576933
O	0.698469	0.810320	-2.363083
H	-0.177862	0.498321	-2.044496
O	-1.452723	0.129400	1.016344
H	-0.195508	1.045178	1.251888
H	0.677248	0.771047	-3.321621
H	-2.276338	0.487824	1.353881
O	2.276039	-0.264183	1.516187
H	1.763256	-1.007788	1.928107
O	0.557522	-2.149408	2.309734
H	0.045998	-2.191541	1.488610
H	-0.058625	-1.789767	2.952169
O	1.086050	2.971364	-0.728097
H	1.010365	2.311679	-1.445002
H	0.426303	3.643884	-0.907212
O	2.341138	-1.058047	-1.011255
H	1.729163	-1.799252	-1.016949
H	1.894054	-0.378942	-1.545412
B	-1.700493	-0.709723	-0.155478
F	-0.684308	-1.691405	-0.213015
F	-2.947967	-1.281111	-0.105129
F	-1.594501	0.069307	-1.354097

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	1.164064
O1	H3	1.000052
O1	H8	1.008123
H2	O11	1.237963
H4	O11	0.996619
O5	H9	0.959577
O5	H6	0.983258
O7	H10	0.959552
O7	B22	1.462424
O11	H12	0.992760
O13	H14	0.968337
O13	H15	0.960053
O16	H17	0.977172
O16	H18	0.958974
O19	H21	0.972827
O19	H20	0.961213
B22	F25	1.433461
B22	F23	1.414087
B22	F24	1.373030

Total SCF energy

	Value	Units
Total Energy	-857.98233327	Eh
Nuclear Repulsion	819.48299171	Eh
Electronic Energy	-1677.46532498	Eh
One Electron Energy	-2822.24522763	Eh
Two Electron Energy	1144.77990265	Eh
Potential Energy	-1710.78177618	Eh
Kinetic Energy	852.79944291	Eh
Virial Ratio	2.00607750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69794	-15.77440	-0.07646
y	8.26692	-6.89021	1.37671
z	2.88309	-3.52375	-0.64067
μ [Debye]			3.86457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98233327	Eh
Dispersion correction	-0.01035318	Eh
Final Single Point Energy	-857.90219471	Eh
Nuclear Repulsion	819.48299171	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677713	1.522093	1.414125
H	1.495896	0.696167	1.475642
H	0.845351	2.139370	0.645386
H	2.441309	-0.552693	0.576835
O	0.698128	0.810339	-2.362833
H	-0.178043	0.497808	-2.044392
O	-1.452687	0.129319	1.016145
H	-0.195573	1.045364	1.251685
H	0.677138	0.770903	-3.321395
H	-2.276283	0.487766	1.353737
O	2.275941	-0.264100	1.516311
H	1.763363	-1.008110	1.927816
O	0.557462	-2.149322	2.309617
H	0.045863	-2.191507	1.488532
H	-0.058659	-1.789744	2.952130
O	1.086619	2.971066	-0.728405
H	1.009646	2.312099	-1.445767
H	0.427480	3.644526	-0.906484
O	2.341077	-1.057769	-1.011088
H	1.729660	-1.799449	-1.017015
H	1.893787	-0.378994	-1.545512
B	-1.700565	-0.709946	-0.155528
F	-0.684298	-1.691559	-0.213046
F	-2.948010	-1.281386	-0.105005
F	-1.594739	0.069023	-1.354190

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	1.164200
O1	H3	1.000047
O1	H8	1.008110
H2	O11	1.237836
H4	O11	0.996618
O5	H9	0.959602
O5	H6	0.983237
O7	H10	0.959564
O7	B22	1.462404
O11	H12	0.992786
O13	H14	0.968346
O13	H15	0.960065
O16	H17	0.977124
O16	H18	0.959023
O19	H21	0.972838
O19	H20	0.961226
B22	F25	1.433451
B22	F23	1.414097
B22	F24	1.373031

Total SCF energy

	Value	Units
Total Energy	-857.98231308	Eh
Nuclear Repulsion	819.48880621	Eh
Electronic Energy	-1677.47111930	Eh
One Electron Energy	-2822.25870070	Eh
Two Electron Energy	1144.78758140	Eh
Potential Energy	-1710.78128785	Eh
Kinetic Energy	852.79897476	Eh
Virial Ratio	2.00607803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69890	-15.77465	-0.07576
y	8.26906	-6.89227	1.37679
z	2.88334	-3.52385	-0.64050
μ [Debye]			3.86448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98231308	Eh
Dispersion correction	-0.010353	Eh
Final Single Point Energy	-857.90217161	Eh
Nuclear Repulsion	819.48880621	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677794	1.522210	1.413997
H	1.496134	0.696163	1.474887
H	0.845537	2.139886	0.645617
H	2.441197	-0.553497	0.577179
O	0.697701	0.810450	-2.362699
H	-0.178579	0.498202	-2.044267
O	-1.452636	0.129254	1.015975
H	-0.195357	1.045478	1.251023
H	0.676914	0.770424	-3.321240
H	-2.276198	0.487719	1.353630
O	2.275803	-0.264115	1.516420
H	1.762923	-1.007656	1.928452
O	0.557507	-2.149451	2.309418
H	0.046082	-2.191263	1.488199
H	-0.058754	-1.790179	2.951972
O	1.087166	2.971476	-0.728397
H	1.009983	2.311819	-1.445109
H	0.427991	3.644779	-0.906920
O	2.341152	-1.057318	-1.011126
H	1.730246	-1.799422	-1.017222
H	1.893156	-0.378489	-1.544882
B	-1.700664	-0.710207	-0.155517
F	-0.684364	-1.691795	-0.213061
F	-2.948054	-1.281739	-0.104679
F	-1.595105	0.068535	-1.354348

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	1.164363
O1	H3	1.000035
O1	H8	1.008081
H2	O11	1.237636
H4	O11	0.996630
O5	H9	0.959601
O5	H6	0.983242
O7	H10	0.959564
O7	B22	1.462397
O11	H12	0.992809
O13	H14	0.968351
O13	H15	0.960068
O16	H17	0.977129
O16	H18	0.959020
O19	H21	0.972833
O19	H20	0.961229
B22	F25	1.433450
B22	F23	1.414105
B22	F24	1.373031

Total SCF energy

	Value	Units
Total Energy	-857.98233155	Eh
Nuclear Repulsion	819.47790230	Eh
Electronic Energy	-1677.46023385	Eh
One Electron Energy	-2822.23548122	Eh
Two Electron Energy	1144.77524737	Eh
Potential Energy	-1710.78150961	Eh
Kinetic Energy	852.79917806	Eh
Virial Ratio	2.00607781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70004	-15.77547	-0.07544
y	8.27113	-6.89520	1.37593
z	2.88337	-3.52342	-0.64005
μ [Debye]			3.86198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98233155	Eh
Dispersion correction	-0.0103531	Eh
Final Single Point Energy	-857.90218982	Eh
Nuclear Repulsion	819.4779023	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677795	1.522294	1.414017
H	1.496083	0.696064	1.475583
H	0.845865	2.139504	0.645370
H	2.441128	-0.552826	0.577031
O	0.697674	0.810389	-2.362676
H	-0.178593	0.498203	-2.044050
O	-1.452691	0.129237	1.015922
H	-0.195335	1.045553	1.251063
H	0.676589	0.770595	-3.321198
H	-2.276263	0.487703	1.353521
O	2.275716	-0.264066	1.516479
H	1.762847	-1.007901	1.928013
O	0.557505	-2.149452	2.309345
H	0.046049	-2.191456	1.488149
H	-0.058720	-1.790017	2.951827
O	1.087282	2.971649	-0.728341
H	1.010291	2.311760	-1.444894
H	0.428291	3.644967	-0.907293
O	2.341098	-1.057233	-1.011041
H	1.729963	-1.799132	-1.016889
H	1.893373	-0.378513	-1.545176
B	-1.700708	-0.710351	-0.155486
F	-0.684427	-1.691977	-0.212933
F	-2.948079	-1.281923	-0.104583
F	-1.595157	0.068193	-1.354456

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	1.164492
O1	H3	1.000007
O1	H8	1.008063
H2	O11	1.237477
H4	O11	0.996647
O5	H9	0.959579
O5	H6	0.983273
O7	H10	0.959553
O7	B22	1.462401
O11	H12	0.992817
O13	H14	0.968357
O13	H15	0.960057
O16	H17	0.977154
O16	H18	0.958984
O19	H21	0.972841
O19	H20	0.961215
B22	F25	1.433458
B22	F23	1.414113
B22	F24	1.373033

Total SCF energy

	Value	Units
Total Energy	-857.98232527	Eh
Nuclear Repulsion	819.47330776	Eh
Electronic Energy	-1677.45563304	Eh
One Electron Energy	-2822.22555949	Eh
Two Electron Energy	1144.76992645	Eh
Potential Energy	-1710.78144379	Eh
Kinetic Energy	852.79911852	Eh
Virial Ratio	2.00607788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70070	-15.77559	-0.07489
y	8.27288	-6.89690	1.37598
z	2.88279	-3.52314	-0.64036
μ [Debye]			3.86235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98232527	Eh
Dispersion correction	-0.01035314	Eh
Final Single Point Energy	-857.90218277	Eh
Nuclear Repulsion	819.47330776	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677853	1.522368	1.414007
H	1.496270	0.695990	1.475236
H	0.845560	2.139571	0.645311
H	2.441178	-0.552864	0.577122
O	0.697399	0.810406	-2.362473
H	-0.178825	0.497958	-2.043943
O	-1.452703	0.129209	1.015742
H	-0.195342	1.045656	1.251517
H	0.676487	0.770475	-3.320989
H	-2.276285	0.487628	1.353357
O	2.275635	-0.264016	1.516536
H	1.762604	-1.007788	1.928042
O	0.557512	-2.149301	2.309158
H	0.045929	-2.191444	1.488038
H	-0.058758	-1.790202	2.951781
O	1.087715	2.971554	-0.728424
H	1.010145	2.312116	-1.445323
H	0.429430	3.645617	-0.907122
O	2.341028	-1.056943	-1.010882
H	1.730246	-1.799126	-1.017052
H	1.893118	-0.378315	-1.544990
B	-1.700763	-0.710600	-0.155490
F	-0.684390	-1.692154	-0.212882
F	-2.948073	-1.282287	-0.104364
F	-1.595394	0.067753	-1.354608

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	1.164670
O1	H3	0.999979
O1	H8	1.008031
H2	O11	1.237226
H4	O11	0.996663
O5	H9	0.959575
O5	H6	0.983287
O7	H10	0.959550
O7	B22	1.462394
O11	H12	0.992842
O13	H14	0.968365
O13	H15	0.960055
O16	H17	0.977149
O16	H18	0.958975
O19	H21	0.972847
O19	H20	0.961212
B22	F25	1.433464
B22	F23	1.414127
B22	F24	1.373034

Total SCF energy

	Value	Units
Total Energy	-857.98232802	Eh
Nuclear Repulsion	819.47821373	Eh
Electronic Energy	-1677.46054175	Eh
One Electron Energy	-2822.23705112	Eh
Two Electron Energy	1144.77650937	Eh
Potential Energy	-1710.78155805	Eh
Kinetic Energy	852.79923003	Eh
Virial Ratio	2.00607775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70126	-15.77567	-0.07441
y	8.27537	-6.89952	1.37585
z	2.88254	-3.52295	-0.64041
μ [Debye]			3.86206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98232802	Eh
Dispersion correction	-0.01035304	Eh
Final Single Point Energy	-857.90218324	Eh
Nuclear Repulsion	819.47821373	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF42_orca
O	0.677853	1.522368	1.414007
H	1.496270	0.695990	1.475236
H	0.845560	2.139571	0.645311
H	2.441178	-0.552864	0.577122
O	0.697399	0.810406	-2.362473
H	-0.178825	0.497958	-2.043943
O	-1.452703	0.129209	1.015742
H	-0.195342	1.045656	1.251517
H	0.676487	0.770475	-3.320989
H	-2.276285	0.487628	1.353357
O	2.275635	-0.264016	1.516536
H	1.762604	-1.007788	1.928042
O	0.557512	-2.149301	2.309158
H	0.045929	-2.191444	1.488038
H	-0.058758	-1.790202	2.951781
O	1.087715	2.971554	-0.728424
H	1.010145	2.312116	-1.445323
H	0.429430	3.645617	-0.907122
O	2.341028	-1.056943	-1.010882
H	1.730246	-1.799126	-1.017052
H	1.893118	-0.378315	-1.544990
B	-1.700763	-0.710600	-0.155490
F	-0.684390	-1.692154	-0.212882
F	-2.948073	-1.282287	-0.104364
F	-1.595394	0.067753	-1.354608

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	1.164670
O1	H3	0.999979
O1	H8	1.008031
H2	O11	1.237226
H4	O11	0.996663
O5	H9	0.959575
O5	H6	0.983287
O7	H10	0.959550
O7	B22	1.462394
O11	H12	0.992842
O13	H14	0.968365
O13	H15	0.960055
O16	H17	0.977149
O16	H18	0.958975
O19	H21	0.972847
O19	H20	0.961212
B22	F25	1.433464
B22	F23	1.414127
B22	F24	1.373034

Total SCF energy

	Value	Units
Total Energy	-857.98232894	Eh
Nuclear Repulsion	819.47821373	Eh
Electronic Energy	-1677.46054266	Eh
One Electron Energy	-2822.23702363	Eh
Two Electron Energy	1144.77648096	Eh
Potential Energy	-1710.78155271	Eh
Kinetic Energy	852.79922378	Eh
Virial Ratio	2.00607776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70126	-15.77563	-0.07437
y	8.27537	-6.89959	1.37578
z	2.88254	-3.52291	-0.64037
μ [Debye]			3.86184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98232894	Eh
Dispersion correction	-0.01035304	Eh
Final Single Point Energy	-857.90218416	Eh
Nuclear Repulsion	819.47821373	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