/9H2O/9Agua-BF3/gas CONF19

Title:	/9H2O/9Agua-BF3/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498049
Program:	Orca 5.0.3 - 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/9Agua-BF3/gas CONF19_orca
B	-0.041466	-0.328907	-1.233755
F	-0.842533	-0.670849	-2.313364
F	1.192067	-0.983901	-1.298256
F	0.195082	1.053198	-1.229409
O	-0.749728	-0.763025	0.006875
H	-1.715307	-0.305624	0.157833
H	-0.250906	-0.745122	0.904162
H	-1.118936	2.719585	-0.287793
H	2.889615	0.566389	0.906343
H	1.513845	-3.657133	0.414578
O	0.348183	-0.641583	2.283182
H	0.335278	0.311088	2.490153
O	-2.876587	0.401556	0.331688
H	-3.350074	0.374612	-0.526628
H	1.292013	-0.886236	2.252912
H	-2.568566	1.330391	0.465204
O	2.631736	1.464253	0.640096
H	2.243295	1.366824	-0.234954
O	-1.603908	2.773709	0.540234
H	-0.917172	2.628666	1.214245
O	2.256981	-3.167153	0.054383
H	1.875885	-2.605059	-0.635253
O	-3.674889	0.167822	-2.279860
H	-2.851619	-0.270416	-2.526155
H	-3.687218	0.982085	-2.786253
O	2.986912	-1.203135	1.701324
H	3.712084	-1.450760	2.277555
H	2.819287	-1.970497	1.100988
O	0.600735	2.126529	2.214166
H	0.882750	2.724064	2.909187
H	1.385468	1.980728	1.624086

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	O5	1.493069
B1	F2	1.387151
B1	F4	1.402208
B1	F3	1.398135
O5	H7	1.026775
O5	H6	1.079049
H8	O19	0.961122
H9	O17	0.971364
H10	O21	0.960246
O11	H12	0.974980
O11	H15	0.975493
O13	H14	0.980623
O13	H16	0.987643
O17	H18	0.962336
O19	H20	0.973106
O21	H22	0.967875
O23	H24	0.964618
O23	H25	0.958963
O26	H27	0.958767
O26	H28	0.988608
O29	H31	0.992602
O29	H30	0.958976

Total SCF energy

	Value	Units
Total Energy	-1010.55551510	Eh
Nuclear Repulsion	1092.44605356	Eh
Electronic Energy	-2103.00156865	Eh
One Electron Energy	-3577.57431712	Eh
Two Electron Energy	1474.57274847	Eh
Potential Energy	-2014.98174417	Eh
Kinetic Energy	1004.42622908	Eh
Virial Ratio	2.00610228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20927	-0.02342	1.18585
y	3.33391	-3.14524	0.18867
z	15.06667	-14.12553	0.94114
μ [Debye]			3.87787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5555151	Eh
Dispersion correction	-0.01341673	Eh
Final Single Point Energy	-1010.45882932	Eh
Nuclear Repulsion	1092.44605356	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF19_orca
B	-0.041055	-0.328433	-1.234379
F	-0.841944	-0.670050	-2.314198
F	1.192554	-0.983268	-1.298797
F	0.195258	1.053687	-1.229375
O	-0.749628	-0.763054	0.006079
H	-1.715128	-0.305717	0.157690
H	-0.250717	-0.745356	0.903223
H	-1.119967	2.720434	-0.286904
H	2.890140	0.566454	0.906117
H	1.511907	-3.656046	0.416083
O	0.348443	-0.641741	2.282556
H	0.334897	0.310875	2.489614
O	-2.876732	0.401017	0.331394
H	-3.349754	0.375486	-0.527216
H	1.292421	-0.885696	2.251995
H	-2.568585	1.329617	0.466583
O	2.632542	1.464537	0.640405
H	2.244019	1.367487	-0.234683
O	-1.604643	2.773432	0.541409
H	-0.917415	2.628302	1.215064
O	2.255763	-3.167956	0.055419
H	1.875573	-2.605813	-0.634559
O	-3.675133	0.166595	-2.280293
H	-2.851137	-0.270314	-2.526174
H	-3.688381	0.980947	-2.786422
O	2.987674	-1.203276	1.701215
H	3.712353	-1.451601	2.277765
H	2.818964	-1.970747	1.101280
O	0.601219	2.126546	2.214193
H	0.883267	2.724233	2.909058
H	1.385547	1.981533	1.623364

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	O5	1.493220
B1	F2	1.387132
B1	F4	1.402186
B1	F3	1.398124
O5	H7	1.026690
O5	H6	1.079043
H8	O19	0.961157
H9	O17	0.971346
H10	O21	0.960017
O11	H12	0.974953
O11	H15	0.975470
O13	H14	0.980619
O13	H16	0.987689
O17	H18	0.962366
O19	H20	0.973219
O21	H22	0.967791
O23	H24	0.964529
O23	H25	0.958911
O26	H27	0.958767
O26	H28	0.988634
O29	H31	0.992612
O29	H30	0.958967

Total SCF energy

	Value	Units
Total Energy	-1010.55548173	Eh
Nuclear Repulsion	1092.37538896	Eh
Electronic Energy	-2102.93087068	Eh
One Electron Energy	-3577.42997615	Eh
Two Electron Energy	1474.49910547	Eh
Potential Energy	-2014.98153381	Eh
Kinetic Energy	1004.42605209	Eh
Virial Ratio	2.00610242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20458	-0.02026	1.18432
y	3.33241	-3.13992	0.19249
z	15.07147	-14.12965	0.94182
μ [Debye]			3.87713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55548173	Eh
Dispersion correction	-0.01341546	Eh
Final Single Point Energy	-1010.45882663	Eh
Nuclear Repulsion	1092.37538896	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF19_orca
B	-0.040446	-0.327574	-1.235453
F	-0.841141	-0.669094	-2.315409
F	1.193217	-0.982231	-1.299606
F	0.195549	1.054563	-1.229933
O	-0.749357	-0.762678	0.004902
H	-1.714839	-0.305529	0.157013
H	-0.250367	-0.744937	0.901834
H	-1.120711	2.720673	-0.285465
H	2.891356	0.567016	0.906236
H	1.510398	-3.656190	0.417585
O	0.348551	-0.641604	2.281752
H	0.335570	0.310971	2.488838
O	-2.876567	0.400746	0.331660
H	-3.350497	0.373745	-0.526408
H	1.292364	-0.886141	2.251443
H	-2.568890	1.329741	0.465396
O	2.633442	1.464978	0.640450
H	2.244792	1.367465	-0.234557
O	-1.605451	2.773636	0.542836
H	-0.918232	2.628019	1.216560
O	2.254077	-3.168345	0.056743
H	1.873843	-2.606801	-0.633545
O	-3.675275	0.166257	-2.279973
H	-2.852038	-0.271618	-2.526402
H	-3.688462	0.980099	-2.786810
O	2.987933	-1.203559	1.701560
H	3.712914	-1.451935	2.277705
H	2.819082	-1.970780	1.101366
O	0.601595	2.127283	2.213674
H	0.883117	2.724318	2.909306
H	1.386812	1.981633	1.624192

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	O5	1.493436
B1	F2	1.387103
B1	F4	1.402151
B1	F3	1.398076
O5	H7	1.026544
O5	H6	1.079017
H8	O19	0.961177
H9	O17	0.971338
H10	O21	0.959822
O11	H12	0.974911
O11	H15	0.975449
O13	H14	0.980622
O13	H16	0.987716
O17	H18	0.962390
O19	H20	0.973334
O21	H22	0.967681
O23	H24	0.964459
O23	H25	0.958852
O26	H27	0.958765
O26	H28	0.988621
O29	H31	0.992607
O29	H30	0.958963

Total SCF energy

	Value	Units
Total Energy	-1010.55544869	Eh
Nuclear Repulsion	1092.29481503	Eh
Electronic Energy	-2102.85026372	Eh
One Electron Energy	-3577.27095601	Eh
Two Electron Energy	1474.42069229	Eh
Potential Energy	-2014.98180537	Eh
Kinetic Energy	1004.42635668	Eh
Virial Ratio	2.00610208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19909	-0.01563	1.18346
y	3.32099	-3.13357	0.18742
z	15.07921	-14.13783	0.94138
μ [Debye]			3.87313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55544869	Eh
Dispersion correction	-0.01341329	Eh
Final Single Point Energy	-1010.4588338	Eh
Nuclear Repulsion	1092.29481503	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF19_orca
B	-0.040036	-0.326909	-1.236182
F	-0.840626	-0.668597	-2.316149
F	1.193579	-0.981572	-1.300076
F	0.195863	1.055210	-1.230625
O	-0.749020	-0.762289	0.004123
H	-1.714744	-0.305582	0.155956
H	-0.250173	-0.744487	0.901034
H	-1.121151	2.720302	-0.284671
H	2.891738	0.567592	0.906645
H	1.509283	-3.657130	0.417925
O	0.348938	-0.641567	2.281231
H	0.335833	0.310889	2.488798
O	-2.876541	0.400217	0.331751
H	-3.350194	0.373710	-0.526456
H	1.292787	-0.886027	2.251442
H	-2.569218	1.329179	0.466447
O	2.633567	1.465390	0.640551
H	2.245919	1.367671	-0.234854
O	-1.605800	2.772847	0.543663
H	-0.918189	2.628820	1.217210
O	2.252755	-3.168315	0.057398
H	1.872353	-2.607047	-0.633047
O	-3.675580	0.165510	-2.280191
H	-2.852058	-0.272108	-2.526391
H	-3.688594	0.979687	-2.786575
O	2.988141	-1.203687	1.701277
H	3.712862	-1.451496	2.277997
H	2.819154	-1.971748	1.102327
O	0.601609	2.127207	2.214217
H	0.883840	2.724887	2.909007
H	1.386050	1.981580	1.623708

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	O5	1.493509
B1	F2	1.387092
B1	F4	1.402117
B1	F3	1.398024
O5	H7	1.026457
O5	H6	1.079008
H8	O19	0.961136
H9	O17	0.971339
H10	O21	0.960037
O11	H12	0.974899
O11	H15	0.975448
O13	H14	0.980596
O13	H16	0.987705
O17	H18	0.962369
O19	H20	0.973251
O21	H22	0.967699
O23	H24	0.964527
O23	H25	0.958894
O26	H27	0.958768
O26	H28	0.988542
O29	H31	0.992601
O29	H30	0.958962

Total SCF energy

	Value	Units
Total Energy	-1010.55542038	Eh
Nuclear Repulsion	1092.26755663	Eh
Electronic Energy	-2102.82297701	Eh
One Electron Energy	-3577.21963782	Eh
Two Electron Energy	1474.39666081	Eh
Potential Energy	-2014.98151592	Eh
Kinetic Energy	1004.42609554	Eh
Virial Ratio	2.00610232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19627	-0.01213	1.18413
y	3.31675	-3.12799	0.18876
z	15.08567	-14.14317	0.94250
μ [Debye]			3.87664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55542038	Eh
Dispersion correction	-0.01341226	Eh
Final Single Point Energy	-1010.45882058	Eh
Nuclear Repulsion	1092.26755663	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF19_orca
B	-0.039652	-0.326311	-1.236710
F	-0.840291	-0.667677	-2.316757
F	1.193871	-0.981048	-1.300711
F	0.196228	1.055775	-1.230725
O	-0.748649	-0.762093	0.003506
H	-1.714434	-0.305591	0.155520
H	-0.249858	-0.744636	0.900367
H	-1.121344	2.720340	-0.284053
H	2.891653	0.567520	0.906330
H	1.506720	-3.655977	0.419469
O	0.349350	-0.641422	2.280849
H	0.335828	0.311035	2.488346
O	-2.876448	0.399862	0.331620
H	-3.349975	0.373842	-0.526637
H	1.293305	-0.885469	2.251219
H	-2.569328	1.328746	0.467187
O	2.634251	1.465623	0.640594
H	2.246104	1.368576	-0.234643
O	-1.606038	2.772699	0.544236
H	-0.918718	2.627273	1.217648
O	2.251195	-3.168792	0.058258
H	1.871863	-2.607243	-0.632626
O	-3.675567	0.164490	-2.280168
H	-2.851704	-0.272472	-2.526627
H	-3.689464	0.978576	-2.786781
O	2.988440	-1.203931	1.701506
H	3.712987	-1.452538	2.278091
H	2.819404	-1.971249	1.101658
O	0.601961	2.127526	2.214052
H	0.883889	2.724751	2.909365
H	1.386786	1.981962	1.624096

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	O5	1.493559
B1	F2	1.387103
B1	F4	1.402083
B1	F3	1.397983
O5	H7	1.026380
O5	H6	1.079001
H8	O19	0.961110
H9	O17	0.971319
H10	O21	0.960242
O11	H12	0.974891
O11	H15	0.975442
O13	H14	0.980566
O13	H16	0.987687
O17	H18	0.962349
O19	H20	0.973160
O21	H22	0.967756
O23	H24	0.964587
O23	H25	0.958950
O26	H27	0.958762
O26	H28	0.988518
O29	H31	0.992566
O29	H30	0.958969

Total SCF energy

	Value	Units
Total Energy	-1010.55541842	Eh
Nuclear Repulsion	1092.24106229	Eh
Electronic Energy	-2102.79648071	Eh
One Electron Energy	-3577.16395266	Eh
Two Electron Energy	1474.36747195	Eh
Potential Energy	-2014.98116441	Eh
Kinetic Energy	1004.42574599	Eh
Virial Ratio	2.00610266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19175	-0.00966	1.18209
y	3.31197	-3.12279	0.18918
z	15.09000	-14.14723	0.94277
μ [Debye]			3.87316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55541842	Eh
Dispersion correction	-0.01341227	Eh
Final Single Point Energy	-1010.45882735	Eh
Nuclear Repulsion	1092.24106229	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF19_orca
B	-0.039315	-0.325703	-1.237150
F	-0.839900	-0.666815	-2.317321
F	1.194368	-0.980097	-1.301307
F	0.196113	1.056433	-1.230576
O	-0.748214	-0.761954	0.003038
H	-1.713958	-0.305629	0.155741
H	-0.249237	-0.744567	0.899720
H	-1.121799	2.721086	-0.283535
H	2.892657	0.568019	0.906140
H	1.505064	-3.655286	0.420437
O	0.349718	-0.641559	2.280556
H	0.336283	0.310853	2.488209
O	-2.876354	0.399387	0.331423
H	-3.350497	0.372654	-0.526479
H	1.293659	-0.885646	2.250476
H	-2.569341	1.328403	0.466218
O	2.634493	1.465953	0.640632
H	2.246255	1.368747	-0.234555
O	-1.606307	2.772215	0.544979
H	-0.918581	2.627058	1.218086
O	2.249666	-3.168945	0.058700
H	1.870510	-2.607343	-0.632190
O	-3.675560	0.164041	-2.280092
H	-2.851931	-0.273190	-2.526697
H	-3.689498	0.977815	-2.787152
O	2.989231	-1.203703	1.701166
H	3.713373	-1.452906	2.277997
H	2.818029	-1.971879	1.102982
O	0.602316	2.127488	2.214261
H	0.884080	2.724647	2.909700
H	1.387049	1.982580	1.624064

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	O5	1.493626
B1	F2	1.387106
B1	F4	1.402059
B1	F3	1.397970
O5	H7	1.026313
O5	H6	1.078987
H8	O19	0.961144
H9	O17	0.971303
H10	O21	0.960111
O11	H12	0.974879
O11	H15	0.975453
O13	H14	0.980572
O13	H16	0.987673
O17	H18	0.962357
O19	H20	0.973196
O21	H22	0.967722
O23	H24	0.964546
O23	H25	0.958922
O26	H27	0.958758
O26	H28	0.988549
O29	H31	0.992541
O29	H30	0.958971

Total SCF energy

	Value	Units
Total Energy	-1010.55540728	Eh
Nuclear Repulsion	1092.23180534	Eh
Electronic Energy	-2102.78721262	Eh
One Electron Energy	-3577.14654381	Eh
Two Electron Energy	1474.35933120	Eh
Potential Energy	-2014.98130500	Eh
Kinetic Energy	1004.42589772	Eh
Virial Ratio	2.00610250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18784	-0.00776	1.18008
y	3.30526	-3.11657	0.18869
z	15.09356	-14.15050	0.94306
μ [Debye]			3.86951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55540728	Eh
Dispersion correction	-0.01341206	Eh
Final Single Point Energy	-1010.45882807	Eh
Nuclear Repulsion	1092.23180534	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF19_orca
B	-0.039315	-0.325703	-1.237150
F	-0.839900	-0.666815	-2.317321
F	1.194368	-0.980097	-1.301307
F	0.196113	1.056433	-1.230576
O	-0.748214	-0.761954	0.003038
H	-1.713958	-0.305629	0.155741
H	-0.249237	-0.744567	0.899720
H	-1.121799	2.721086	-0.283535
H	2.892657	0.568019	0.906140
H	1.505064	-3.655286	0.420437
O	0.349718	-0.641559	2.280556
H	0.336283	0.310853	2.488209
O	-2.876354	0.399387	0.331423
H	-3.350497	0.372654	-0.526479
H	1.293659	-0.885646	2.250476
H	-2.569341	1.328403	0.466218
O	2.634493	1.465953	0.640632
H	2.246255	1.368747	-0.234555
O	-1.606307	2.772215	0.544979
H	-0.918581	2.627058	1.218086
O	2.249666	-3.168945	0.058700
H	1.870510	-2.607343	-0.632190
O	-3.675560	0.164041	-2.280092
H	-2.851931	-0.273190	-2.526697
H	-3.689498	0.977815	-2.787152
O	2.989231	-1.203703	1.701166
H	3.713373	-1.452906	2.277997
H	2.818029	-1.971879	1.102982
O	0.602316	2.127488	2.214261
H	0.884080	2.724647	2.909700
H	1.387049	1.982580	1.624064

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	O5	1.493626
B1	F2	1.387106
B1	F4	1.402059
B1	F3	1.397970
O5	H7	1.026313
O5	H6	1.078987
H8	O19	0.961144
H9	O17	0.971303
H10	O21	0.960111
O11	H12	0.974879
O11	H15	0.975453
O13	H14	0.980572
O13	H16	0.987673
O17	H18	0.962357
O19	H20	0.973196
O21	H22	0.967722
O23	H24	0.964546
O23	H25	0.958922
O26	H27	0.958758
O26	H28	0.988549
O29	H31	0.992541
O29	H30	0.958971

Total SCF energy

	Value	Units
Total Energy	-1010.55540180	Eh
Nuclear Repulsion	1092.23180534	Eh
Electronic Energy	-2102.78720714	Eh
One Electron Energy	-3577.14650772	Eh
Two Electron Energy	1474.35930058	Eh
Potential Energy	-2014.98128499	Eh
Kinetic Energy	1004.42588319	Eh
Virial Ratio	2.00610251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18784	-0.00764	1.18020
y	3.30526	-3.11644	0.18882
z	15.09356	-14.15061	0.94295
μ [Debye]			3.86961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5554018	Eh
Dispersion correction	-0.01341206	Eh
Final Single Point Energy	-1010.45882259	Eh
Nuclear Repulsion	1092.23180534	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