/7H2O/7H2O-BF3/gas CONF20

Title:	/7H2O/7H2O-BF3/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496533
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 CONF20_orca
O	1.059727	1.862353	0.503701
H	1.866579	1.264762	0.797665
H	1.058921	1.915441	-0.545675
H	2.894734	-0.298946	0.307603
O	1.115938	-1.171458	2.700506
H	0.935536	-2.105249	2.574157
O	-0.877935	0.317430	1.209144
H	0.237729	1.337888	0.770064
H	0.316247	-0.721978	2.387957
H	-1.550639	0.728893	1.760048
O	2.839837	0.215678	1.128481
H	2.374051	-0.364651	1.773222
O	-1.530797	1.306383	-2.608497
H	-1.691042	0.712523	-3.344136
H	-1.966987	0.891489	-1.849542
O	1.037810	1.786180	-1.983012
H	1.504338	0.955927	-2.155798
H	0.104677	1.647079	-2.278419
O	2.088173	-0.902673	-1.399868
H	1.188548	-1.118216	-1.104499
H	2.394674	-1.652563	-1.912663
B	-1.488196	-0.720830	0.340391
F	-2.554921	-0.159777	-0.380436
F	-0.494815	-1.142477	-0.574055
F	-1.908947	-1.792204	1.092293

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	H3	1.050718
O1	H2	1.046203
O1	H8	1.010789
H4	O11	0.970408
O5	H6	0.959414
O5	H9	0.969136
O7	B22	1.484969
O7	H10	0.961940
O11	H12	0.984596
O13	H14	0.958912
O13	H15	0.968716
O16	H17	0.967896
O16	H18	0.988611
O19	H21	0.958768
O19	H20	0.971096
B22	F25	1.374856
B22	F24	1.414498
B22	F23	1.404377

Total SCF energy

	Value	Units
Total Energy	-857.98200840	Eh
Nuclear Repulsion	820.82228300	Eh
Electronic Energy	-1678.80429140	Eh
One Electron Energy	-2824.65627960	Eh
Two Electron Energy	1145.85198820	Eh
Potential Energy	-1710.76823757	Eh
Kinetic Energy	852.78622917	Eh
Virial Ratio	2.00609271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31571	-14.67905	0.63666
y	6.89509	-7.66996	-0.77487
z	-2.85033	1.92846	-0.92187
μ [Debye]			3.46247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9820084	Eh
Dispersion correction	-0.01049987	Eh
Final Single Point Energy	-857.90101224	Eh
Nuclear Repulsion	820.822283	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.059589	1.862223	0.503708
H	1.867058	1.264662	0.796185
H	1.057221	1.915591	-0.545670
H	2.895297	-0.297783	0.307314
O	1.115840	-1.171177	2.702069
H	0.936306	-2.105032	2.575943
O	-0.877710	0.316719	1.210261
H	0.237959	1.337467	0.770889
H	0.316934	-0.722376	2.386672
H	-1.550518	0.727898	1.761212
O	2.839639	0.215695	1.128910
H	2.373148	-0.365519	1.772302
O	-1.531042	1.306526	-2.608988
H	-1.691161	0.712078	-3.344068
H	-1.966828	0.891880	-1.849774
O	1.037440	1.786081	-1.982984
H	1.504602	0.956147	-2.155515
H	0.104677	1.646422	-2.279248
O	2.088562	-0.903139	-1.399792
H	1.188706	-1.117746	-1.104521
H	2.394559	-1.653589	-1.912038
B	-1.488239	-0.720271	0.340245
F	-2.554433	-0.158023	-0.380238
F	-0.494673	-1.140906	-0.574393
F	-1.909689	-1.792822	1.090146

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	H3	1.050737
O1	H2	1.046245
O1	H8	1.010856
H4	O11	0.970452
O5	H6	0.959284
O5	H9	0.969097
O7	B22	1.484932
O7	H10	0.961918
O11	H12	0.984569
O13	H14	0.958827
O13	H15	0.968631
O16	H17	0.967883
O16	H18	0.988597
O19	H21	0.958752
O19	H20	0.971073
B22	F25	1.374895
B22	F24	1.414450
B22	F23	1.404275

Total SCF energy

	Value	Units
Total Energy	-857.98202256	Eh
Nuclear Repulsion	820.81694106	Eh
Electronic Energy	-1678.79896362	Eh
One Electron Energy	-2824.64074214	Eh
Two Electron Energy	1145.84177852	Eh
Potential Energy	-1710.76929653	Eh
Kinetic Energy	852.78727396	Eh
Virial Ratio	2.00609149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31684	-14.67975	0.63710
y	6.88800	-7.66392	-0.77592
z	-2.84826	1.92402	-0.92424
μ [Debye]			3.46858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98202256	Eh
Dispersion correction	-0.01049993	Eh
Final Single Point Energy	-857.90102092	Eh
Nuclear Repulsion	820.81694106	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.059053	1.862070	0.503744
H	1.866423	1.264792	0.797257
H	1.057525	1.914993	-0.545671
H	2.895193	-0.297997	0.306958
O	1.116282	-1.170607	2.702355
H	0.936937	-2.104687	2.578022
O	-0.877286	0.315514	1.211759
H	0.237401	1.337174	0.770633
H	0.317145	-0.722452	2.386571
H	-1.550057	0.726156	1.763158
O	2.839593	0.215909	1.128305
H	2.373496	-0.365044	1.772255
O	-1.531234	1.306458	-2.609794
H	-1.691362	0.711244	-3.344208
H	-1.966897	0.892442	-1.850203
O	1.036977	1.785739	-1.983000
H	1.504281	0.956005	-2.156001
H	0.104278	1.646224	-2.279534
O	2.088910	-0.903592	-1.399889
H	1.188924	-1.117415	-1.104519
H	2.394587	-1.654788	-1.911229
B	-1.488219	-0.719530	0.339775
F	-2.553989	-0.155328	-0.379689
F	-0.494543	-1.138519	-0.575450
F	-1.910177	-1.793754	1.087022

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	H3	1.050750
O1	H2	1.046297
O1	H8	1.010870
H4	O11	0.970465
O5	H6	0.959233
O5	H9	0.969114
O7	B22	1.484894
O7	H10	0.961919
O11	H12	0.984594
O13	H14	0.958793
O13	H15	0.968602
O16	H17	0.967864
O16	H18	0.988597
O19	H21	0.958750
O19	H20	0.971050
B22	F25	1.374912
B22	F24	1.414419
B22	F23	1.404214

Total SCF energy

	Value	Units
Total Energy	-857.98205014	Eh
Nuclear Repulsion	820.84639457	Eh
Electronic Energy	-1678.82844471	Eh
One Electron Energy	-2824.70066114	Eh
Two Electron Energy	1145.87221643	Eh
Potential Energy	-1710.76999312	Eh
Kinetic Energy	852.78794298	Eh
Virial Ratio	2.00609074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31660	-14.67997	0.63663
y	6.87731	-7.65528	-0.77797
z	-2.83769	1.91756	-0.92013
μ [Debye]			3.46391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98205014	Eh
Dispersion correction	-0.01050022	Eh
Final Single Point Energy	-857.90103102	Eh
Nuclear Repulsion	820.84639457	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.059016	1.861957	0.503773
H	1.866421	1.264514	0.796815
H	1.056715	1.914729	-0.545639
H	2.894928	-0.298966	0.307351
O	1.116356	-1.170404	2.702100
H	0.936918	-2.104521	2.577297
O	-0.877278	0.315374	1.211962
H	0.237516	1.337560	0.771702
H	0.316838	-0.721865	2.387533
H	-1.550025	0.725820	1.763573
O	2.839622	0.215803	1.128137
H	2.373968	-0.364444	1.773071
O	-1.531198	1.306437	-2.610103
H	-1.691650	0.711522	-3.344797
H	-1.967140	0.892443	-1.850556
O	1.036882	1.785536	-1.982993
H	1.503949	0.955708	-2.156156
H	0.104086	1.646411	-2.279469
O	2.089193	-0.904064	-1.399203
H	1.189034	-1.118181	-1.104555
H	2.394829	-1.654439	-1.911796
B	-1.487975	-0.719364	0.339426
F	-2.554069	-0.154865	-0.379519
F	-0.494392	-1.137983	-0.576112
F	-1.909304	-1.793713	1.086786

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	H3	1.050741
O1	H2	1.046286
O1	H8	1.010762
H4	O11	0.970431
O5	H6	0.959348
O5	H9	0.969210
O7	B22	1.484908
O7	H10	0.961940
O11	H12	0.984612
O13	H14	0.958876
O13	H15	0.968684
O16	H17	0.967859
O16	H18	0.988616
O19	H21	0.958764
O19	H20	0.971056
B22	F25	1.374878
B22	F24	1.414446
B22	F23	1.404314

Total SCF energy

	Value	Units
Total Energy	-857.98203321	Eh
Nuclear Repulsion	820.86052828	Eh
Electronic Energy	-1678.84256149	Eh
One Electron Energy	-2824.73225860	Eh
Two Electron Energy	1145.88969711	Eh
Potential Energy	-1710.76883919	Eh
Kinetic Energy	852.78680598	Eh
Virial Ratio	2.00609206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31296	-14.67826	0.63469
y	6.87550	-7.65318	-0.77768
z	-2.83524	1.91519	-0.92004
μ [Debye]			3.46105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98203321	Eh
Dispersion correction	-0.01050011	Eh
Final Single Point Energy	-857.90101201	Eh
Nuclear Repulsion	820.86052828	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.058873	1.861754	0.503839
H	1.866206	1.264271	0.797078
H	1.057006	1.914567	-0.545581
H	2.895027	-0.298350	0.306991
O	1.116271	-1.170090	2.702585
H	0.937344	-2.104384	2.578021
O	-0.877311	0.315187	1.212441
H	0.237384	1.337398	0.771559
H	0.316976	-0.721938	2.386763
H	-1.550109	0.725640	1.763996
O	2.839502	0.215689	1.128225
H	2.373818	-0.365154	1.772582
O	-1.531557	1.306717	-2.610511
H	-1.691714	0.711408	-3.345000
H	-1.967301	0.892839	-1.850735
O	1.036520	1.785539	-1.982941
H	1.503787	0.955864	-2.156258
H	0.103699	1.646239	-2.279315
O	2.089180	-0.903992	-1.399819
H	1.189450	-1.118287	-1.103949
H	2.395097	-1.655261	-1.910940
B	-1.487804	-0.719173	0.339290
F	-2.553837	-0.154228	-0.379533
F	-0.494189	-1.137433	-0.576399
F	-1.909075	-1.793818	1.086234

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	H3	1.050750
O1	H2	1.046309
O1	H8	1.010677
H4	O11	0.970435
O5	H6	0.959394
O5	H9	0.969256
O7	B22	1.484923
O7	H10	0.961947
O11	H12	0.984599
O13	H14	0.958915
O13	H15	0.968725
O16	H17	0.967852
O16	H18	0.988634
O19	H21	0.958767
O19	H20	0.971069
B22	F25	1.374866
B22	F24	1.414461
B22	F23	1.404384

Total SCF energy

	Value	Units
Total Energy	-857.98204758	Eh
Nuclear Repulsion	820.85937398	Eh
Electronic Energy	-1678.84142156	Eh
One Electron Energy	-2824.72810092	Eh
Two Electron Energy	1145.88667936	Eh
Potential Energy	-1710.76839772	Eh
Kinetic Energy	852.78635014	Eh
Virial Ratio	2.00609261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31261	-14.67649	0.63613
y	6.87181	-7.65130	-0.77948
z	-2.83283	1.91367	-0.91916
μ [Debye]			3.46385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98204758	Eh
Dispersion correction	-0.01050033	Eh
Final Single Point Energy	-857.90102216	Eh
Nuclear Repulsion	820.85937398	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.058614	1.861560	0.503787
H	1.866144	1.264228	0.796950
H	1.056844	1.914408	-0.545643
H	2.895219	-0.298121	0.307086
O	1.116555	-1.169870	2.702773
H	0.937513	-2.104232	2.579415
O	-0.877140	0.314627	1.213575
H	0.237264	1.336952	0.771342
H	0.317296	-0.722005	2.386491
H	-1.550002	0.724940	1.765124
O	2.839499	0.215899	1.128353
H	2.373627	-0.364954	1.772553
O	-1.531945	1.306954	-2.611038
H	-1.691931	0.711236	-3.345183
H	-1.967548	0.893359	-1.851069
O	1.036049	1.785367	-1.982940
H	1.503590	0.955837	-2.156124
H	0.103376	1.645828	-2.279712
O	2.090116	-0.905108	-1.398653
H	1.189225	-1.117963	-1.105246
H	2.395302	-1.655809	-1.911022
B	-1.487701	-0.718785	0.339309
F	-2.553369	-0.152830	-0.379299
F	-0.494038	-1.136024	-0.576771
F	-1.909319	-1.794490	1.084559

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	H3	1.050761
O1	H2	1.046353
O1	H8	1.010651
H4	O11	0.970464
O5	H6	0.959326
O5	H9	0.969243
O7	B22	1.484947
O7	H10	0.961928
O11	H12	0.984592
O13	H14	0.958877
O13	H15	0.968692
O16	H17	0.967836
O16	H18	0.988647
O19	H21	0.958756
O19	H20	0.971082
B22	F25	1.374882
B22	F24	1.414446
B22	F23	1.404404

Total SCF energy

	Value	Units
Total Energy	-857.98205986	Eh
Nuclear Repulsion	820.85982533	Eh
Electronic Energy	-1678.84188519	Eh
One Electron Energy	-2824.72859253	Eh
Two Electron Energy	1145.88670734	Eh
Potential Energy	-1710.76888911	Eh
Kinetic Energy	852.78682924	Eh
Virial Ratio	2.00609206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31090	-14.67640	0.63450
y	6.86736	-7.64642	-0.77906
z	-2.83127	1.91027	-0.92100
μ [Debye]			3.46447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98205986	Eh
Dispersion correction	-0.01050006	Eh
Final Single Point Energy	-857.90103247	Eh
Nuclear Repulsion	820.85982533	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.058718	1.861606	0.503769
H	1.866349	1.264227	0.796601
H	1.056243	1.914320	-0.545651
H	2.894528	-0.299089	0.307241
O	1.116688	-1.170012	2.702465
H	0.937311	-2.104195	2.578672
O	-0.877089	0.314627	1.213508
H	0.237390	1.337163	0.771875
H	0.317244	-0.721787	2.387250
H	-1.549968	0.724782	1.765138
O	2.839539	0.215844	1.127990
H	2.373832	-0.364149	1.773116
O	-1.531745	1.306910	-2.610933
H	-1.692108	0.711700	-3.345360
H	-1.967631	0.893218	-1.851224
O	1.036160	1.785211	-1.982954
H	1.503454	0.955564	-2.156259
H	0.103491	1.646045	-2.279918
O	2.089778	-0.904540	-1.399557
H	1.189839	-1.118338	-1.103956
H	2.395435	-1.655887	-1.910704
B	-1.487666	-0.718800	0.339280
F	-2.553419	-0.152956	-0.379265
F	-0.493976	-1.135789	-0.576871
F	-1.909153	-1.794671	1.084367

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	H3	1.050746
O1	H2	1.046365
O1	H8	1.010693
H4	O11	0.970468
O5	H6	0.959270
O5	H9	0.969215
O7	B22	1.484941
O7	H10	0.961919
O11	H12	0.984613
O13	H14	0.958840
O13	H15	0.968657
O16	H17	0.967839
O16	H18	0.988649
O19	H21	0.958759
O19	H20	0.971071
B22	F25	1.374883
B22	F24	1.414437
B22	F23	1.404392

Total SCF energy

	Value	Units
Total Energy	-857.98206283	Eh
Nuclear Repulsion	820.87323819	Eh
Electronic Energy	-1678.85530103	Eh
One Electron Energy	-2824.75700084	Eh
Two Electron Energy	1145.90169982	Eh
Potential Energy	-1710.76918916	Eh
Kinetic Energy	852.78712632	Eh
Virial Ratio	2.00609172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.30983	-14.67583	0.63400
y	6.86723	-7.64689	-0.77966
z	-2.82787	1.91083	-0.91703
μ [Debye]			3.45794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98206283	Eh
Dispersion correction	-0.01050027	Eh
Final Single Point Energy	-857.90103338	Eh
Nuclear Repulsion	820.87323819	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF20_orca
O	1.058718	1.861606	0.503769
H	1.866349	1.264227	0.796601
H	1.056243	1.914320	-0.545651
H	2.894528	-0.299089	0.307241
O	1.116688	-1.170012	2.702465
H	0.937311	-2.104195	2.578672
O	-0.877089	0.314627	1.213508
H	0.237390	1.337163	0.771875
H	0.317244	-0.721787	2.387250
H	-1.549968	0.724782	1.765138
O	2.839539	0.215844	1.127990
H	2.373832	-0.364149	1.773116
O	-1.531745	1.306910	-2.610933
H	-1.692108	0.711700	-3.345360
H	-1.967631	0.893218	-1.851224
O	1.036160	1.785211	-1.982954
H	1.503454	0.955564	-2.156259
H	0.103491	1.646045	-2.279918
O	2.089778	-0.904540	-1.399557
H	1.189839	-1.118338	-1.103956
H	2.395435	-1.655887	-1.910704
B	-1.487666	-0.718800	0.339280
F	-2.553419	-0.152956	-0.379265
F	-0.493976	-1.135789	-0.576871
F	-1.909153	-1.794671	1.084367

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	H3	1.050746
O1	H2	1.046365
O1	H8	1.010693
H4	O11	0.970468
O5	H6	0.959270
O5	H9	0.969215
O7	B22	1.484941
O7	H10	0.961919
O11	H12	0.984613
O13	H14	0.958840
O13	H15	0.968657
O16	H17	0.967839
O16	H18	0.988649
O19	H21	0.958759
O19	H20	0.971071
B22	F25	1.374883
B22	F24	1.414437
B22	F23	1.404392

Total SCF energy

	Value	Units
Total Energy	-857.98205581	Eh
Nuclear Repulsion	820.87323819	Eh
Electronic Energy	-1678.85529400	Eh
One Electron Energy	-2824.75680528	Eh
Two Electron Energy	1145.90151128	Eh
Potential Energy	-1710.76902984	Eh
Kinetic Energy	852.78697403	Eh
Virial Ratio	2.00609189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.30983	-14.67574	0.63409
y	6.86723	-7.64684	-0.77961
z	-2.82787	1.91056	-0.91731
μ [Debye]			3.45846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98205581	Eh
Dispersion correction	-0.01050027	Eh
Final Single Point Energy	-857.90102635	Eh
Nuclear Repulsion	820.87323819	Eh

Report data

This HTML file

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