/4H2O/4H2O-BF3/gas CONF12

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.284581	-1.104715	-0.686999
F	-1.423955	-0.818997	0.042807
F	0.848655	-1.092330	0.112982
F	-0.405936	-2.232327	-1.435517
O	-0.062402	0.081350	-1.687133
H	-0.831079	0.266230	-2.238048
H	0.341565	0.983538	-1.288006
H	-1.038547	-0.283613	2.439918
O	0.922605	2.126873	-0.776491
H	0.620113	2.306503	0.166497
O	0.121582	2.445929	1.647755
H	0.001553	1.565842	2.080902
H	1.875365	2.006134	-0.743834
H	0.591986	3.001659	2.270547
O	-0.143663	-0.008159	2.659605
H	0.398922	-0.528358	2.054706

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	F2	1.382904
B1	F4	1.358865
B1	O5	1.567285
B1	F3	1.387208
O5	H6	0.963614
O5	H7	1.066037
H8	O15	0.961746
O9	H13	0.960935
O9	H10	1.006476
O11	H14	0.958116
O11	H12	0.988219
O15	H16	0.964836

Total SCF energy

	Value	Units
Total Energy	-629.11131823	Eh
Nuclear Repulsion	453.56686851	Eh
Electronic Energy	-1082.67818674	Eh
One Electron Energy	-1776.52706565	Eh
Two Electron Energy	693.84887890	Eh
Potential Energy	-1254.49164493	Eh
Kinetic Energy	625.38032670	Eh
Virial Ratio	2.00596596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15783	-2.58436	0.57347
y	13.68486	-11.93414	1.75072
z	6.10865	-5.89451	0.21414
μ [Debye]			4.71416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11131823	Eh
Dispersion correction	-0.00538414	Eh
Final Single Point Energy	-629.06056786	Eh
Nuclear Repulsion	453.56686851	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.284858	-1.104809	-0.686665
F	-1.424524	-0.818369	0.042425
F	0.848175	-1.092943	0.113634
F	-0.406473	-2.231918	-1.435874
O	-0.061963	0.081190	-1.686605
H	-0.829633	0.265678	-2.239143
H	0.341342	0.983487	-1.287035
H	-1.038140	-0.283217	2.440744
O	0.922182	2.127177	-0.776579
H	0.620545	2.306546	0.166767
O	0.121323	2.445677	1.647752
H	0.002236	1.565530	2.081084
H	1.875027	2.006700	-0.744750
H	0.591107	3.002045	2.270463
O	-0.142856	-0.008422	2.659554
H	0.398690	-0.528792	2.053916

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	F2	1.382917
B1	F4	1.358852
B1	O5	1.567213
B1	F3	1.387221
O5	H6	0.963666
O5	H7	1.066045
H8	O15	0.961729
O9	H13	0.960959
O9	H10	1.006509
O11	H14	0.958129
O11	H12	0.988239
O15	H16	0.964808

Total SCF energy

	Value	Units
Total Energy	-629.11130776	Eh
Nuclear Repulsion	453.57419872	Eh
Electronic Energy	-1082.68550648	Eh
One Electron Energy	-1776.54162664	Eh
Two Electron Energy	693.85612016	Eh
Potential Energy	-1254.49158260	Eh
Kinetic Energy	625.38027484	Eh
Virial Ratio	2.00596602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16139	-2.58680	0.57459
y	13.68454	-11.93384	1.75070
z	6.10767	-5.89383	0.21384
μ [Debye]			4.71491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11130776	Eh
Dispersion correction	-0.00538426	Eh
Final Single Point Energy	-629.06055138	Eh
Nuclear Repulsion	453.57419872	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.284962	-1.104611	-0.686651
F	-1.424304	-0.818197	0.042935
F	0.848278	-1.092845	0.113391
F	-0.406882	-2.231931	-1.435514
O	-0.061925	0.081215	-1.686735
H	-0.829341	0.265394	-2.239679
H	0.341408	0.983736	-1.287621
H	-1.037968	-0.283600	2.440434
O	0.922229	2.127209	-0.776597
H	0.619610	2.306855	0.166396
O	0.121511	2.445742	1.647742
H	0.001372	1.565595	2.080806
H	1.875003	2.006465	-0.743832
H	0.591909	3.001413	2.270602
O	-0.142945	-0.008278	2.659600
H	0.399189	-0.528602	2.054413

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	F2	1.382906
B1	F4	1.358864
B1	O5	1.567194
B1	F3	1.387241
O5	H6	0.963637
O5	H7	1.066074
H8	O15	0.961718
O9	H13	0.960953
O9	H10	1.006522
O11	H14	0.958123
O11	H12	0.988249
O15	H16	0.964830

Total SCF energy

	Value	Units
Total Energy	-629.11132929	Eh
Nuclear Repulsion	453.57562779	Eh
Electronic Energy	-1082.68695708	Eh
One Electron Energy	-1776.54527160	Eh
Two Electron Energy	693.85831452	Eh
Potential Energy	-1254.49185376	Eh
Kinetic Energy	625.38052446	Eh
Virial Ratio	2.00596566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16155	-2.58734	0.57421
y	13.68318	-11.93314	1.75004
z	6.10630	-5.89321	0.21309
μ [Debye]			4.71280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11132929	Eh
Dispersion correction	-0.00538432	Eh
Final Single Point Energy	-629.06057652	Eh
Nuclear Repulsion	453.57562779	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285145	-1.104505	-0.686685
F	-1.424419	-0.818270	0.043061
F	0.847986	-1.092785	0.113512
F	-0.407060	-2.232040	-1.435254
O	-0.061809	0.081252	-1.686786
H	-0.828965	0.265170	-2.240112
H	0.341432	0.983948	-1.287904
H	-1.038074	-0.283407	2.440346
O	0.922109	2.127283	-0.776440
H	0.619925	2.306596	0.166747
O	0.121374	2.445487	1.647853
H	0.002566	1.565292	2.081173
H	1.874929	2.006832	-0.744232
H	0.591235	3.001911	2.270437
O	-0.142960	-0.008510	2.659707
H	0.399059	-0.528696	2.054265

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	F2	1.382897
B1	F4	1.358880
B1	O5	1.567195
B1	F3	1.387241
O5	H6	0.963599
O5	H7	1.066100
H8	O15	0.961726
O9	H13	0.960943
O9	H10	1.006514
O11	H14	0.958117
O11	H12	0.988243
O15	H16	0.964851

Total SCF energy

	Value	Units
Total Energy	-629.11130691	Eh
Nuclear Repulsion	453.57677870	Eh
Electronic Energy	-1082.68808562	Eh
One Electron Energy	-1776.54755971	Eh
Two Electron Energy	693.85947409	Eh
Potential Energy	-1254.49147769	Eh
Kinetic Energy	625.38017077	Eh
Virial Ratio	2.00596619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16352	-2.58827	0.57525
y	13.68377	-11.93243	1.75134
z	6.10472	-5.89326	0.21146
μ [Debye]			4.71626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11130691	Eh
Dispersion correction	-0.00538424	Eh
Final Single Point Energy	-629.06055448	Eh
Nuclear Repulsion	453.5767787	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285323	-1.104571	-0.686574
F	-1.424701	-0.818027	0.042859
F	0.847654	-1.093189	0.113874
F	-0.407406	-2.231883	-1.435463
O	-0.061482	0.081168	-1.686507
H	-0.828095	0.264841	-2.240670
H	0.341375	0.983925	-1.287325
H	-1.037737	-0.283471	2.441149
O	0.921879	2.127524	-0.776538
H	0.620033	2.306814	0.166777
O	0.121465	2.445548	1.647764
H	0.001823	1.565346	2.080872
H	1.874727	2.007192	-0.744658
H	0.591341	3.001598	2.270668
O	-0.142432	-0.008434	2.659597
H	0.399061	-0.528823	2.053863

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	F2	1.382882
B1	F4	1.358886
B1	O5	1.567146
B1	F3	1.387258
O5	H6	0.963602
O5	H7	1.066119
H8	O15	0.961736
O9	H13	0.960945
O9	H10	1.006528
O11	H14	0.958115
O11	H12	0.988257
O15	H16	0.964849

Total SCF energy

	Value	Units
Total Energy	-629.11132186	Eh
Nuclear Repulsion	453.57798909	Eh
Electronic Energy	-1082.68931096	Eh
One Electron Energy	-1776.55042419	Eh
Two Electron Energy	693.86111324	Eh
Potential Energy	-1254.49179823	Eh
Kinetic Energy	625.38047637	Eh
Virial Ratio	2.00596572

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16519	-2.59007	0.57512
y	13.68351	-11.93288	1.75063
z	6.10464	-5.89270	0.21194
μ [Debye]			4.71459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11132186	Eh
Dispersion correction	-0.00538423	Eh
Final Single Point Energy	-629.06056766	Eh
Nuclear Repulsion	453.57798909	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285447	-1.104540	-0.686406
F	-1.424751	-0.817358	0.042872
F	0.847634	-1.093514	0.113936
F	-0.408038	-2.231629	-1.435554
O	-0.061236	0.081035	-1.686356
H	-0.827325	0.264396	-2.241384
H	0.341383	0.983939	-1.287168
H	-1.037540	-0.283347	2.440799
O	0.921668	2.127638	-0.776635
H	0.618909	2.307160	0.166391
O	0.121394	2.445346	1.647807
H	0.002663	1.565079	2.081070
H	1.874470	2.007141	-0.743848
H	0.591331	3.001758	2.270350
O	-0.142274	-0.008615	2.659748
H	0.399342	-0.528930	2.054067

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	F2	1.382871
B1	F4	1.358890
B1	O5	1.567086
B1	F3	1.387278
O5	H6	0.963623
O5	H7	1.066156
H8	O15	0.961726
O9	H13	0.960951
O9	H10	1.006573
O11	H14	0.958120
O11	H12	0.988273
O15	H16	0.964845

Total SCF energy

	Value	Units
Total Energy	-629.11131440	Eh
Nuclear Repulsion	453.58224171	Eh
Electronic Energy	-1082.69355612	Eh
One Electron Energy	-1776.55859544	Eh
Two Electron Energy	693.86503932	Eh
Potential Energy	-1254.49159200	Eh
Kinetic Energy	625.38027760	Eh
Virial Ratio	2.00596603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16694	-2.59106	0.57588
y	13.68256	-11.93189	1.75067
z	6.10401	-5.89239	0.21162
μ [Debye]			4.71521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1113144	Eh
Dispersion correction	-0.00538443	Eh
Final Single Point Energy	-629.06055835	Eh
Nuclear Repulsion	453.58224171	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285506	-1.104417	-0.686399
F	-1.424757	-0.817420	0.043039
F	0.847573	-1.093291	0.113950
F	-0.408023	-2.231701	-1.435272
O	-0.061262	0.081073	-1.686436
H	-0.827274	0.264280	-2.241601
H	0.341345	0.984093	-1.287466
H	-1.037557	-0.283482	2.440896
O	0.921637	2.127632	-0.776537
H	0.619608	2.306817	0.166772
O	0.121396	2.445334	1.647844
H	0.002255	1.565103	2.081059
H	1.874500	2.007405	-0.744503
H	0.591233	3.001635	2.270560
O	-0.142312	-0.008598	2.659730
H	0.399326	-0.528903	2.054053

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	F2	1.382874
B1	F4	1.358893
B1	O5	1.567082
B1	F3	1.387282
O5	H6	0.963612
O5	H7	1.066168
H8	O15	0.961724
O9	H13	0.960952
O9	H10	1.006559
O11	H14	0.958119
O11	H12	0.988269
O15	H16	0.964849

Total SCF energy

	Value	Units
Total Energy	-629.11132277	Eh
Nuclear Repulsion	453.58470159	Eh
Electronic Energy	-1082.69602436	Eh
One Electron Energy	-1776.56424394	Eh
Two Electron Energy	693.86821958	Eh
Potential Energy	-1254.49166951	Eh
Kinetic Energy	625.38034673	Eh
Virial Ratio	2.00596593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16731	-2.59125	0.57606
y	13.68206	-11.93136	1.75070
z	6.10285	-5.89203	0.21081
μ [Debye]			4.71519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11132277	Eh
Dispersion correction	-0.00538436	Eh
Final Single Point Energy	-629.06056775	Eh
Nuclear Repulsion	453.58470159	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285901	-1.104240	-0.686263
F	-1.425084	-0.816961	0.043156
F	0.846989	-1.093670	0.114386
F	-0.408804	-2.231595	-1.434999
O	-0.060754	0.081011	-1.686302
H	-0.825803	0.263595	-2.242970
H	0.341359	0.984363	-1.287466
H	-1.037127	-0.283494	2.441675
O	0.921308	2.127916	-0.776519
H	0.619356	2.306969	0.166855
O	0.121329	2.445184	1.647876
H	0.002409	1.564883	2.081029
H	1.874200	2.007894	-0.744576
H	0.590962	3.001608	2.270632
O	-0.141625	-0.008748	2.659675
H	0.399366	-0.529159	2.053500

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	F2	1.382866
B1	F4	1.358911
B1	O5	1.567032
B1	F3	1.387296
O5	H6	0.963595
O5	H7	1.066213
H8	O15	0.961734
O9	H13	0.960952
O9	H10	1.006573
O11	H14	0.958117
O11	H12	0.988278
O15	H16	0.964856

Total SCF energy

	Value	Units
Total Energy	-629.11131734	Eh
Nuclear Repulsion	453.59022516	Eh
Electronic Energy	-1082.70154251	Eh
One Electron Energy	-1776.57589244	Eh
Two Electron Energy	693.87434993	Eh
Potential Energy	-1254.49168784	Eh
Kinetic Energy	625.38037050	Eh
Virial Ratio	2.00596588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17104	-2.59429	0.57674
y	13.68137	-11.93043	1.75094
z	6.10043	-5.89111	0.20932
μ [Debye]			4.71587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11131734	Eh
Dispersion correction	-0.00538439	Eh
Final Single Point Energy	-629.06056114	Eh
Nuclear Repulsion	453.59022516	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285747	-1.104411	-0.686345
F	-1.425012	-0.817198	0.042965
F	0.847193	-1.093671	0.114223
F	-0.408493	-2.231583	-1.435369
O	-0.060919	0.081006	-1.686272
H	-0.826376	0.263927	-2.242267
H	0.341337	0.984129	-1.287116
H	-1.037299	-0.283475	2.441203
O	0.921394	2.127829	-0.776581
H	0.619388	2.307027	0.166747
O	0.121383	2.445264	1.647828
H	0.002470	1.564983	2.081016
H	1.874270	2.007715	-0.744550
H	0.591104	3.001662	2.270541
O	-0.141963	-0.008661	2.659770
H	0.399450	-0.528983	2.053896

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	F2	1.382863
B1	F4	1.358904
B1	O5	1.567040
B1	F3	1.387291
O5	H6	0.963595
O5	H7	1.066193
H8	O15	0.961728
O9	H13	0.960951
O9	H10	1.006572
O11	H14	0.958117
O11	H12	0.988275
O15	H16	0.964856

Total SCF energy

	Value	Units
Total Energy	-629.11131975	Eh
Nuclear Repulsion	453.58469292	Eh
Electronic Energy	-1082.69601267	Eh
One Electron Energy	-1776.56418869	Eh
Two Electron Energy	693.86817602	Eh
Potential Energy	-1254.49167201	Eh
Kinetic Energy	625.38035226	Eh
Virial Ratio	2.00596592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16982	-2.59315	0.57668
y	13.68215	-11.93123	1.75092
z	6.10230	-5.89178	0.21052
μ [Debye]			4.71612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11131975	Eh
Dispersion correction	-0.00538435	Eh
Final Single Point Energy	-629.06056434	Eh
Nuclear Repulsion	453.58469292	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF12_orca
B	-0.285747	-1.104411	-0.686345
F	-1.425012	-0.817198	0.042965
F	0.847193	-1.093671	0.114223
F	-0.408493	-2.231583	-1.435369
O	-0.060919	0.081006	-1.686272
H	-0.826376	0.263927	-2.242267
H	0.341337	0.984129	-1.287116
H	-1.037299	-0.283475	2.441203
O	0.921394	2.127829	-0.776581
H	0.619388	2.307027	0.166747
O	0.121383	2.445264	1.647828
H	0.002470	1.564983	2.081016
H	1.874270	2.007715	-0.744550
H	0.591104	3.001662	2.270541
O	-0.141963	-0.008661	2.659770
H	0.399450	-0.528983	2.053896

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	F2	1.382863
B1	F4	1.358904
B1	O5	1.567040
B1	F3	1.387291
O5	H6	0.963595
O5	H7	1.066193
H8	O15	0.961728
O9	H13	0.960951
O9	H10	1.006572
O11	H14	0.958117
O11	H12	0.988275
O15	H16	0.964856

Total SCF energy

	Value	Units
Total Energy	-629.11132179	Eh
Nuclear Repulsion	453.58469292	Eh
Electronic Energy	-1082.69601471	Eh
One Electron Energy	-1776.56423822	Eh
Two Electron Energy	693.86822350	Eh
Potential Energy	-1254.49174310	Eh
Kinetic Energy	625.38042131	Eh
Virial Ratio	2.00596581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16982	-2.59317	0.57665
y	13.68215	-11.93121	1.75094
z	6.10230	-5.89181	0.21049
μ [Debye]			4.71613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11132179	Eh
Dispersion correction	-0.00538435	Eh
Final Single Point Energy	-629.06056638	Eh
Nuclear Repulsion	453.58469292	Eh

Title:	/4H2O/4H2O-BF3/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499065
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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