/6H2O/6Agua-BF3/acidity/gas CONF1

Title:	/6H2O/6Agua-BF3/acidity/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498513
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707434	-0.064586	-0.026444
F	-1.633289	-1.471284	0.005171
F	-1.155684	0.384606	-1.245301
F	-3.044966	0.318809	0.071432
O	-0.927413	0.533406	1.068035
H	-1.485112	0.635164	1.840708
H	2.251616	0.041812	1.330748
H	0.182757	2.606900	-0.842547
H	1.481622	-1.956127	0.785136
O	1.715388	-0.602226	-1.867969
H	0.819305	-0.250508	-1.870570
O	2.890192	1.140707	0.017464
H	2.194585	1.817212	0.053904
H	1.640601	-1.383994	-1.282507
H	2.612776	0.562688	-0.718904
O	0.480441	2.739859	0.059922
H	-0.021180	2.054552	0.538876
O	1.694410	-0.546167	1.881455
H	0.799491	-0.208864	1.727863
O	1.214603	-2.550132	0.051156
H	0.257855	-2.440886	0.016504

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471024
B1	F2	1.409005
B1	F3	1.411316
B1	F4	1.394835
O5	H6	0.958335
H7	O18	0.979528
H8	O16	0.959554
H9	O20	0.981258
O10	H11	0.962641
O10	H14	0.979551
O12	H13	0.971008
O12	H15	0.976373
O16	H17	0.975021
O18	H19	0.968630
O20	H21	0.963588

Total SCF energy

	Value	Units
Total Energy	-781.18578097	Eh
Nuclear Repulsion	666.30797475	Eh
Electronic Energy	-1447.49375572	Eh
One Electron Energy	-2425.51394197	Eh
Two Electron Energy	978.02018625	Eh
Potential Energy	-1557.75768659	Eh
Kinetic Energy	776.57190562	Eh
Virial Ratio	2.00594134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.08339	-18.12477	-1.04139
y	2.24979	-1.68862	0.56117
z	2.66271	-2.39157	0.27115
μ [Debye]			3.08483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18578097	Eh
Dispersion correction	-0.00844408	Eh
Final Single Point Energy	-781.11716066	Eh
Nuclear Repulsion	666.30797475	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707165	-0.064898	-0.026374
F	-1.631783	-1.471537	0.005196
F	-1.155715	0.384844	-1.245168
F	-3.044971	0.317532	0.071494
O	-0.927583	0.533512	1.068175
H	-1.485686	0.635920	1.840439
H	2.251368	0.042206	1.330951
H	0.182829	2.608077	-0.842329
H	1.481073	-1.957187	0.785825
O	1.715234	-0.602669	-1.868635
H	0.819409	-0.250120	-1.870401
O	2.889978	1.139985	0.017424
H	2.195519	1.817698	0.053013
H	1.640688	-1.383428	-1.281914
H	2.612552	0.562664	-0.719456
O	0.481442	2.738875	0.060248
H	-0.022444	2.054840	0.538583
O	1.694403	-0.546819	1.880763
H	0.799582	-0.208051	1.729652
O	1.214314	-2.550102	0.050913
H	0.257521	-2.440398	0.015734

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471013
B1	F2	1.409011
B1	F3	1.411320
B1	F4	1.394832
O5	H6	0.958310
H7	O18	0.979517
H8	O16	0.959647
H9	O20	0.981226
O10	H11	0.962703
O10	H14	0.979481
O12	H13	0.970997
O12	H15	0.976349
O16	H17	0.974992
O18	H19	0.968660
O20	H21	0.963704

Total SCF energy

	Value	Units
Total Energy	-781.18581721	Eh
Nuclear Repulsion	666.34577232	Eh
Electronic Energy	-1447.53158953	Eh
One Electron Energy	-2425.59535057	Eh
Two Electron Energy	978.06376103	Eh
Potential Energy	-1557.75824615	Eh
Kinetic Energy	776.57242894	Eh
Virial Ratio	2.00594071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07880	-18.12207	-1.04327
y	2.25780	-1.68963	0.56818
z	2.66378	-2.39006	0.27373
μ [Debye]			3.09866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18581721	Eh
Dispersion correction	-0.00844391	Eh
Final Single Point Energy	-781.11717727	Eh
Nuclear Repulsion	666.34577232	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707193	-0.064862	-0.026325
F	-1.631628	-1.471488	0.005224
F	-1.155800	0.384976	-1.245103
F	-3.045078	0.317338	0.071478
O	-0.927798	0.533714	1.068261
H	-1.486103	0.636442	1.840339
H	2.251406	0.041612	1.330279
H	0.183199	2.607635	-0.842351
H	1.481189	-1.956588	0.785606
O	1.715268	-0.602488	-1.868309
H	0.819362	-0.250189	-1.870678
O	2.890076	1.140415	0.017324
H	2.194843	1.817308	0.053357
H	1.640356	-1.383710	-1.282231
H	2.612623	0.562473	-0.719063
O	0.480714	2.739681	0.060385
H	-0.021159	2.054065	0.538616
O	1.694555	-0.546362	1.881363
H	0.799595	-0.208577	1.729046
O	1.214451	-2.550095	0.051147
H	0.257683	-2.440356	0.015768

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471009
B1	F2	1.409007
B1	F3	1.411314
B1	F4	1.394840
O5	H6	0.958312
H7	O18	0.979536
H8	O16	0.959627
H9	O20	0.981239
O10	H11	0.962688
O10	H14	0.979493
O12	H13	0.970995
O12	H15	0.976352
O16	H17	0.975013
O18	H19	0.968634
O20	H21	0.963690

Total SCF energy

	Value	Units
Total Energy	-781.18577736	Eh
Nuclear Repulsion	666.32454764	Eh
Electronic Energy	-1447.51032500	Eh
One Electron Energy	-2425.54722542	Eh
Two Electron Energy	978.03690042	Eh
Potential Energy	-1557.75721965	Eh
Kinetic Energy	776.57144229	Eh
Virial Ratio	2.00594193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07973	-18.12204	-1.04231
y	2.25461	-1.69110	0.56351
z	2.66154	-2.39068	0.27086
μ [Debye]			3.08943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18577736	Eh
Dispersion correction	-0.00844414	Eh
Final Single Point Energy	-781.11714539	Eh
Nuclear Repulsion	666.32454764	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707232	-0.064842	-0.026299
F	-1.631729	-1.471477	0.005240
F	-1.155731	0.384898	-1.245073
F	-3.045171	0.317209	0.071342
O	-0.927993	0.533867	1.068351
H	-1.486502	0.636950	1.840240
H	2.251428	0.041897	1.330783
H	0.182611	2.608314	-0.842325
H	1.481807	-1.956113	0.784947
O	1.715040	-0.602326	-1.868377
H	0.818987	-0.250468	-1.870538
O	2.890271	1.140013	0.017344
H	2.195010	1.816872	0.053951
H	1.640547	-1.383831	-1.282528
H	2.612659	0.562470	-0.719304
O	0.481608	2.738962	0.060075
H	-0.021736	2.054566	0.538595
O	1.694590	-0.546499	1.881475
H	0.799590	-0.208975	1.728996
O	1.214641	-2.550018	0.050933
H	0.257869	-2.440526	0.016304

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471028
B1	F2	1.409013
B1	F3	1.411322
B1	F4	1.394840
O5	H6	0.958317
H7	O18	0.979561
H8	O16	0.959580
H9	O20	0.981263
O10	H11	0.962663
O10	H14	0.979550
O12	H13	0.971013
O12	H15	0.976358
O16	H17	0.975056
O18	H19	0.968606
O20	H21	0.963639

Total SCF energy

	Value	Units
Total Energy	-781.18582069	Eh
Nuclear Repulsion	666.32739702	Eh
Electronic Energy	-1447.51321771	Eh
One Electron Energy	-2425.55612639	Eh
Two Electron Energy	978.04290868	Eh
Potential Energy	-1557.75804978	Eh
Kinetic Energy	776.57222909	Eh
Virial Ratio	2.00594097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07879	-18.12302	-1.04422
y	2.25638	-1.69022	0.56616
z	2.66228	-2.39047	0.27181
μ [Debye]			3.09726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18582069	Eh
Dispersion correction	-0.00844382	Eh
Final Single Point Energy	-781.11718603	Eh
Nuclear Repulsion	666.32739702	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707285	-0.064910	-0.026236
F	-1.631242	-1.471521	0.005218
F	-1.156075	0.385093	-1.245042
F	-3.045371	0.316618	0.071554
O	-0.928166	0.534008	1.068373
H	-1.486803	0.637380	1.840135
H	2.251403	0.041902	1.330843
H	0.183426	2.608040	-0.842343
H	1.481467	-1.956710	0.785520
O	1.715040	-0.602515	-1.868791
H	0.819183	-0.250153	-1.870541
O	2.889864	1.139755	0.017509
H	2.195059	1.817141	0.053223
H	1.640544	-1.383576	-1.282362
H	2.612648	0.562313	-0.719374
O	0.481221	2.739368	0.060352
H	-0.021396	2.054180	0.538501
O	1.694577	-0.546817	1.881200
H	0.799704	-0.208426	1.729932
O	1.214759	-2.549892	0.050772
H	0.258005	-2.440336	0.015694

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471019
B1	F2	1.409016
B1	F3	1.411320
B1	F4	1.394848
O5	H6	0.958320
H7	O18	0.979560
H8	O16	0.959577
H9	O20	0.981251
O10	H11	0.962664
O10	H14	0.979543
O12	H13	0.971021
O12	H15	0.976363
O16	H17	0.975055
O18	H19	0.968601
O20	H21	0.963645

Total SCF energy

	Value	Units
Total Energy	-781.18578200	Eh
Nuclear Repulsion	666.32266711	Eh
Electronic Energy	-1447.50844911	Eh
One Electron Energy	-2425.54674578	Eh
Two Electron Energy	978.03829667	Eh
Potential Energy	-1557.75746473	Eh
Kinetic Energy	776.57168272	Eh
Virial Ratio	2.00594163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.08035	-18.12225	-1.04189
y	2.25779	-1.69110	0.56669
z	2.66216	-2.38948	0.27268
μ [Debye]			3.09332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.185782	Eh
Dispersion correction	-0.00844351	Eh
Final Single Point Energy	-781.11715021	Eh
Nuclear Repulsion	666.32266711	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707288	-0.064938	-0.026233
F	-1.630938	-1.471530	0.005270
F	-1.156066	0.385200	-1.244981
F	-3.045423	0.316448	0.071537
O	-0.928249	0.534033	1.068394
H	-1.486988	0.637621	1.840043
H	2.251368	0.041386	1.330080
H	0.183301	2.608407	-0.842186
H	1.481412	-1.956542	0.785747
O	1.715171	-0.602529	-1.868563
H	0.819298	-0.250151	-1.871077
O	2.890084	1.139985	0.017302
H	2.194979	1.817029	0.053377
H	1.640119	-1.383715	-1.282426
H	2.612428	0.562080	-0.719043
O	0.481488	2.739084	0.060517
H	-0.021621	2.054172	0.538487
O	1.694755	-0.546403	1.881638
H	0.799721	-0.208710	1.729690
O	1.214876	-2.549918	0.051097
H	0.258138	-2.440065	0.015465

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471012
B1	F2	1.409015
B1	F3	1.411317
B1	F4	1.394855
O5	H6	0.958312
H7	O18	0.979556
H8	O16	0.959617
H9	O20	0.981248
O10	H11	0.962686
O10	H14	0.979511
O12	H13	0.971010
O12	H15	0.976356
O16	H17	0.975027
O18	H19	0.968613
O20	H21	0.963683

Total SCF energy

	Value	Units
Total Energy	-781.18580388	Eh
Nuclear Repulsion	666.31983848	Eh
Electronic Energy	-1447.50564236	Eh
One Electron Energy	-2425.53975814	Eh
Two Electron Energy	978.03411578	Eh
Potential Energy	-1557.75768094	Eh
Kinetic Energy	776.57187706	Eh
Virial Ratio	2.00594140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07843	-18.12277	-1.04433
y	2.25751	-1.69157	0.56594
z	2.66044	-2.39013	0.27032
μ [Debye]			3.09640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18580388	Eh
Dispersion correction	-0.0084436	Eh
Final Single Point Energy	-781.11717104	Eh
Nuclear Repulsion	666.31983848	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707220	-0.064906	-0.026281
F	-1.630865	-1.471502	0.005288
F	-1.155859	0.385136	-1.245005
F	-3.045396	0.316423	0.071286
O	-0.928334	0.534153	1.068400
H	-1.487246	0.638051	1.839880
H	2.251317	0.041966	1.330733
H	0.183199	2.608224	-0.842171
H	1.482070	-1.956207	0.784878
O	1.714878	-0.602389	-1.868638
H	0.818850	-0.250422	-1.870680
O	2.890062	1.139774	0.017258
H	2.194811	1.816646	0.053890
H	1.640486	-1.383725	-1.282588
H	2.612432	0.562294	-0.719428
O	0.481375	2.739281	0.060470
H	-0.020982	2.053909	0.538593
O	1.694721	-0.546592	1.881498
H	0.799638	-0.209005	1.729643
O	1.214708	-2.549920	0.050793
H	0.257917	-2.440246	0.016317

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471007
B1	F2	1.409021
B1	F3	1.411320
B1	F4	1.394864
O5	H6	0.958310
H7	O18	0.979562
H8	O16	0.959607
H9	O20	0.981253
O10	H11	0.962679
O10	H14	0.979528
O12	H13	0.971016
O12	H15	0.976354
O16	H17	0.975038
O18	H19	0.968606
O20	H21	0.963673

Total SCF energy

	Value	Units
Total Energy	-781.18580461	Eh
Nuclear Repulsion	666.32754721	Eh
Electronic Energy	-1447.51335182	Eh
One Electron Energy	-2425.55518814	Eh
Two Electron Energy	978.04183632	Eh
Potential Energy	-1557.75763747	Eh
Kinetic Energy	776.57183286	Eh
Virial Ratio	2.00594146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07858	-18.12177	-1.04318
y	2.25752	-1.69157	0.56595
z	2.66212	-2.39014	0.27198
μ [Debye]			3.09485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18580461	Eh
Dispersion correction	-0.00844388	Eh
Final Single Point Energy	-781.11716749	Eh
Nuclear Repulsion	666.32754721	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707249	-0.064937	-0.026204
F	-1.630631	-1.471521	0.005208
F	-1.156178	0.385292	-1.244992
F	-3.045525	0.315991	0.071500
O	-0.928446	0.534273	1.068462
H	-1.487455	0.638412	1.839843
H	2.251417	0.041634	1.330632
H	0.183447	2.608404	-0.842104
H	1.481571	-1.956386	0.785446
O	1.714911	-0.602368	-1.868717
H	0.818957	-0.250256	-1.870765
O	2.889854	1.139568	0.017443
H	2.194888	1.816778	0.053313
H	1.640354	-1.383760	-1.282737
H	2.612663	0.562112	-0.719444
O	0.481553	2.739169	0.060576
H	-0.021305	2.054041	0.538565
O	1.694715	-0.546582	1.881669
H	0.799739	-0.208707	1.729952
O	1.215036	-2.549767	0.050807
H	0.258247	-2.440445	0.015684

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471013
B1	F2	1.409019
B1	F3	1.411322
B1	F4	1.394860
O5	H6	0.958313
H7	O18	0.979570
H8	O16	0.959582
H9	O20	0.981242
O10	H11	0.962663
O10	H14	0.979543
O12	H13	0.971019
O12	H15	0.976367
O16	H17	0.975059
O18	H19	0.968586
O20	H21	0.963655

Total SCF energy

	Value	Units
Total Energy	-781.18580190	Eh
Nuclear Repulsion	666.32341192	Eh
Electronic Energy	-1447.50921382	Eh
One Electron Energy	-2425.54849440	Eh
Two Electron Energy	978.03928058	Eh
Potential Energy	-1557.75775262	Eh
Kinetic Energy	776.57195072	Eh
Virial Ratio	2.00594131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07887	-18.12203	-1.04316
y	2.25837	-1.69198	0.56638
z	2.66089	-2.38995	0.27093
μ [Debye]			3.09472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1858019	Eh
Dispersion correction	-0.00844342	Eh
Final Single Point Energy	-781.1171678	Eh
Nuclear Repulsion	666.32341192	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF1_orca
B	-1.707249	-0.064937	-0.026204
F	-1.630631	-1.471521	0.005208
F	-1.156178	0.385292	-1.244992
F	-3.045525	0.315991	0.071500
O	-0.928446	0.534273	1.068462
H	-1.487455	0.638412	1.839843
H	2.251417	0.041634	1.330632
H	0.183447	2.608404	-0.842104
H	1.481571	-1.956386	0.785446
O	1.714911	-0.602368	-1.868717
H	0.818957	-0.250256	-1.870765
O	2.889854	1.139568	0.017443
H	2.194888	1.816778	0.053313
H	1.640354	-1.383760	-1.282737
H	2.612663	0.562112	-0.719444
O	0.481553	2.739169	0.060576
H	-0.021305	2.054041	0.538565
O	1.694715	-0.546582	1.881669
H	0.799739	-0.208707	1.729952
O	1.215036	-2.549767	0.050807
H	0.258247	-2.440445	0.015684

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.471013
B1	F2	1.409019
B1	F3	1.411322
B1	F4	1.394860
O5	H6	0.958313
H7	O18	0.979570
H8	O16	0.959582
H9	O20	0.981242
O10	H11	0.962663
O10	H14	0.979543
O12	H13	0.971019
O12	H15	0.976367
O16	H17	0.975059
O18	H19	0.968586
O20	H21	0.963655

Total SCF energy

	Value	Units
Total Energy	-781.18580016	Eh
Nuclear Repulsion	666.32341192	Eh
Electronic Energy	-1447.50921208	Eh
One Electron Energy	-2425.54844838	Eh
Two Electron Energy	978.03923630	Eh
Potential Energy	-1557.75767895	Eh
Kinetic Energy	776.57187879	Eh
Virial Ratio	2.00594140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07887	-18.12201	-1.04313
y	2.25837	-1.69199	0.56637
z	2.66089	-2.38988	0.27101
μ [Debye]			3.09469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18580016	Eh
Dispersion correction	-0.00844342	Eh
Final Single Point Energy	-781.11716606	Eh
Nuclear Repulsion	666.32341192	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