/6H2O/6Agua-BF3/gas CONF36

Title:	/6H2O/6Agua-BF3/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498634
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.142312	0.340012	0.834922
F	1.282049	0.054856	1.579962
F	-1.000786	0.011465	1.562438
F	0.109762	1.676048	0.457785
O	0.198231	-0.475418	-0.433066
H	0.345059	-1.475752	-0.318285
H	-0.535291	-0.252837	-1.162562
H	0.111547	2.550331	-1.531957
H	-3.018790	2.032154	-0.036252
H	3.568485	-2.200907	1.120531
O	-1.512061	0.188421	-2.086429
H	-2.268675	0.462725	-1.523930
O	0.692754	-2.940577	-0.048699
H	0.019958	-3.390071	0.468008
H	-1.136755	1.024336	-2.431624
H	1.493349	-2.890708	0.525993
O	-3.200138	1.093461	-0.121368
H	-2.729527	0.691082	0.618627
O	-0.189026	2.565599	-2.447501
H	0.607215	2.530250	-2.980999
O	2.743019	-2.379471	1.576028
H	2.384890	-1.511788	1.807957

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	1.391186
B1	O5	1.508591
B1	F3	1.394237
B1	F4	1.388627
O5	H6	1.017547
O5	H7	1.058188
H8	O19	0.963742
H9	O17	0.959831
H10	O21	0.959561
O11	H12	0.981892
O11	H15	0.979167
O13	H16	0.986768
O13	H14	0.960044
O17	H18	0.964871
O19	H20	0.959098
O21	H22	0.966913

Total SCF energy

	Value	Units
Total Energy	-781.68800247	Eh
Nuclear Repulsion	672.58536559	Eh
Electronic Energy	-1454.27336807	Eh
One Electron Energy	-2423.88463877	Eh
Two Electron Energy	969.61127070	Eh
Potential Energy	-1558.69188497	Eh
Kinetic Energy	777.00388249	Eh
Virial Ratio	2.00602844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02153	1.95563	0.93410
y	-4.32146	4.31744	-0.00402
z	-9.79183	9.28021	-0.51162
μ [Debye]			2.70712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68800247	Eh
Dispersion correction	-0.00816434	Eh
Final Single Point Energy	-781.61935927	Eh
Nuclear Repulsion	672.58536559	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.141226	0.339804	0.834852
F	1.280739	0.054396	1.580353
F	-1.002220	0.011487	1.562020
F	0.109157	1.675951	0.457832
O	0.197545	-0.475660	-0.432902
H	0.343255	-1.476217	-0.317376
H	-0.534005	-0.252235	-1.164216
H	0.111386	2.550952	-1.531342
H	-3.018924	2.032026	-0.036380
H	3.569991	-2.200172	1.118748
O	-1.512828	0.188667	-2.086631
H	-2.269009	0.465201	-1.524530
O	0.691907	-2.940777	-0.047450
H	0.019991	-3.390434	0.470126
H	-1.135710	1.023489	-2.432575
H	1.493025	-2.890397	0.526278
O	-3.200030	1.093023	-0.121490
H	-2.729781	0.690842	0.618782
O	-0.188318	2.565730	-2.447087
H	0.608354	2.529018	-2.979679
O	2.745357	-2.379421	1.575115
H	2.386476	-1.512063	1.807116

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	1.391301
B1	O5	1.508428
B1	F3	1.394286
B1	F4	1.388691
O5	H6	1.017690
O5	H7	1.058255
H8	O19	0.963654
H9	O17	0.960088
H10	O21	0.959386
O11	H12	0.981956
O11	H15	0.979195
O13	H16	0.986657
O13	H14	0.959973
O17	H18	0.964824
O19	H20	0.959004
O21	H22	0.966918

Total SCF energy

	Value	Units
Total Energy	-781.68800968	Eh
Nuclear Repulsion	672.56298181	Eh
Electronic Energy	-1454.25099149	Eh
One Electron Energy	-2423.84027745	Eh
Two Electron Energy	969.58928595	Eh
Potential Energy	-1558.69132089	Eh
Kinetic Energy	777.00331122	Eh
Virial Ratio	2.00602919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01165	1.94717	0.93551
y	-4.31887	4.31554	-0.00333
z	-9.79269	9.27983	-0.51286
μ [Debye]			2.71178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68800968	Eh
Dispersion correction	-0.00816376	Eh
Final Single Point Energy	-781.61937091	Eh
Nuclear Repulsion	672.56298181	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.140521	0.339465	0.834819
F	1.280709	0.054566	1.579638
F	-1.002283	0.010471	1.562762
F	0.107549	1.675739	0.458079
O	0.196456	-0.475685	-0.432967
H	0.342505	-1.476287	-0.317257
H	-0.535849	-0.252537	-1.163554
H	0.112678	2.550598	-1.530614
H	-3.018644	2.032198	-0.036866
H	3.571755	-2.200380	1.117618
O	-1.512799	0.189236	-2.087750
H	-2.269456	0.464022	-1.525282
O	0.690927	-2.940681	-0.045937
H	0.019329	-3.390228	0.472085
H	-1.136466	1.025065	-2.432053
H	1.492411	-2.890591	0.527061
O	-3.200079	1.093180	-0.122703
H	-2.730234	0.690346	0.617442
O	-0.187036	2.565929	-2.446291
H	0.609593	2.529271	-2.978869
O	2.747118	-2.379015	1.574012
H	2.388879	-1.511468	1.806175

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	1.391385
B1	O5	1.508270
B1	F3	1.394324
B1	F4	1.388758
O5	H6	1.017803
O5	H7	1.058217
H8	O19	0.963602
H9	O17	0.960230
H10	O21	0.959287
O11	H12	0.982042
O11	H15	0.979174
O13	H16	0.986515
O13	H14	0.959939
O17	H18	0.964803
O19	H20	0.958958
O21	H22	0.966888

Total SCF energy

	Value	Units
Total Energy	-781.68798764	Eh
Nuclear Repulsion	672.54706909	Eh
Electronic Energy	-1454.23505673	Eh
One Electron Energy	-2423.80983384	Eh
Two Electron Energy	969.57477711	Eh
Potential Energy	-1558.69087588	Eh
Kinetic Energy	777.00288824	Eh
Virial Ratio	2.00602971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00714	1.94210	0.93496
y	-4.31755	4.31176	-0.00579
z	-9.79147	9.28051	-0.51096
μ [Debye]			2.70826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68798764	Eh
Dispersion correction	-0.00816336	Eh
Final Single Point Energy	-781.61936196	Eh
Nuclear Repulsion	672.54706909	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.139446	0.339187	0.834985
F	1.279131	0.053701	1.580324
F	-1.003930	0.010854	1.562353
F	0.107305	1.675491	0.458145
O	0.195396	-0.476055	-0.432658
H	0.341139	-1.476582	-0.316501
H	-0.536989	-0.252870	-1.163044
H	0.113075	2.550658	-1.529706
H	-3.019153	2.031898	-0.037749
H	3.573480	-2.199859	1.115363
O	-1.512793	0.189513	-2.088153
H	-2.268918	0.465141	-1.525379
O	0.690036	-2.940629	-0.044549
H	0.019019	-3.390184	0.474335
H	-1.136132	1.024854	-2.433231
H	1.492392	-2.890747	0.527128
O	-3.200649	1.092997	-0.122959
H	-2.729679	0.690498	0.616716
O	-0.185932	2.565379	-2.445685
H	0.611187	2.529552	-2.977680
O	2.749058	-2.378515	1.572378
H	2.391099	-1.511067	1.805097

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	1.391371
B1	O5	1.508200
B1	F3	1.394337
B1	F4	1.388794
O5	H6	1.017737
O5	H7	1.058141
H8	O19	0.963659
H9	O17	0.960071
H10	O21	0.959402
O11	H12	0.982044
O11	H15	0.979156
O13	H16	0.986447
O13	H14	0.960002
O17	H18	0.964851
O19	H20	0.959010
O21	H22	0.966829

Total SCF energy

	Value	Units
Total Energy	-781.68800844	Eh
Nuclear Repulsion	672.55391775	Eh
Electronic Energy	-1454.24192619	Eh
One Electron Energy	-2423.82412947	Eh
Two Electron Energy	969.58220328	Eh
Potential Energy	-1558.69120818	Eh
Kinetic Energy	777.00319974	Eh
Virial Ratio	2.00602933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99645	1.93503	0.93858
y	-4.31458	4.30937	-0.00521
z	-9.79277	9.28139	-0.51138
μ [Debye]			2.71684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68800844	Eh
Dispersion correction	-0.00816326	Eh
Final Single Point Energy	-781.61937119	Eh
Nuclear Repulsion	672.55391775	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.138047	0.338697	0.835373
F	1.277617	0.053263	1.580774
F	-1.005470	0.010288	1.562535
F	0.105816	1.675059	0.458653
O	0.194214	-0.476549	-0.432220
H	0.339942	-1.476976	-0.315828
H	-0.537200	-0.252993	-1.163388
H	0.114209	2.549555	-1.528768
H	-3.019531	2.032093	-0.038072
H	3.575531	-2.199206	1.112251
O	-1.512626	0.190021	-2.088629
H	-2.269013	0.465529	-1.526178
O	0.688988	-2.940705	-0.042702
H	0.018442	-3.389912	0.477185
H	-1.135488	1.025389	-2.433075
H	1.492111	-2.890595	0.527781
O	-3.200446	1.093353	-0.124424
H	-2.731254	0.690507	0.616262
O	-0.184415	2.566282	-2.444898
H	0.612829	2.528374	-2.976672
O	2.751599	-2.377823	1.570398
H	2.393691	-1.510434	1.803146

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	1.391300
B1	O5	1.508169
B1	F3	1.394363
B1	F4	1.388820
O5	H6	1.017663
O5	H7	1.058088
H8	O19	0.963717
H9	O17	0.959906
H10	O21	0.959514
O11	H12	0.982027
O11	H15	0.979140
O13	H16	0.986392
O13	H14	0.960053
O17	H18	0.964905
O19	H20	0.959072
O21	H22	0.966764

Total SCF energy

	Value	Units
Total Energy	-781.68798787	Eh
Nuclear Repulsion	672.54677803	Eh
Electronic Energy	-1454.23476590	Eh
One Electron Energy	-2423.81091735	Eh
Two Electron Energy	969.57615146	Eh
Potential Energy	-1558.69105462	Eh
Kinetic Energy	777.00306674	Eh
Virial Ratio	2.00602948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98485	1.92345	0.93860
y	-4.31271	4.30412	-0.00859
z	-9.79531	9.28489	-0.51042
μ [Debye]			2.71575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68798787	Eh
Dispersion correction	-0.00816291	Eh
Final Single Point Energy	-781.61935936	Eh
Nuclear Repulsion	672.54677803	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.137285	0.338350	0.835850
F	1.277248	0.053384	1.580698
F	-1.005811	0.009417	1.563425
F	0.104383	1.674734	0.459303
O	0.193549	-0.476830	-0.431851
H	0.339470	-1.477239	-0.315418
H	-0.537080	-0.253023	-1.163772
H	0.114835	2.550573	-1.528455
H	-3.019355	2.032440	-0.038939
H	3.576493	-2.198894	1.110697
O	-1.513018	0.189923	-2.088506
H	-2.269812	0.465543	-1.526622
O	0.688420	-2.940973	-0.041840
H	0.018223	-3.389802	0.478731
H	-1.135187	1.025223	-2.432303
H	1.491939	-2.890425	0.528031
O	-3.201375	1.093759	-0.124821
H	-2.731513	0.690587	0.615211
O	-0.183189	2.565101	-2.444782
H	0.614476	2.528728	-2.975954
O	2.752666	-2.377382	1.568905
H	2.394946	-1.509975	1.801901

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	1.391230
B1	O5	1.508227
B1	F3	1.394357
B1	F4	1.388810
O5	H6	1.017678
O5	H7	1.058119
H8	O19	0.963683
H9	O17	0.960015
H10	O21	0.959429
O11	H12	0.982047
O11	H15	0.979121
O13	H16	0.986383
O13	H14	0.960003
O17	H18	0.964865
O19	H20	0.959029
O21	H22	0.966771

Total SCF energy

	Value	Units
Total Energy	-781.68796863	Eh
Nuclear Repulsion	672.53079276	Eh
Electronic Energy	-1454.21876139	Eh
One Electron Energy	-2423.78049929	Eh
Two Electron Energy	969.56173790	Eh
Potential Energy	-1558.69114112	Eh
Kinetic Energy	777.00317249	Eh
Virial Ratio	2.00602931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97711	1.91889	0.94179
y	-4.30755	4.30263	-0.00492
z	-9.79957	9.28786	-0.51171
μ [Debye]			2.72438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68796863	Eh
Dispersion correction	-0.00816232	Eh
Final Single Point Energy	-781.61935866	Eh
Nuclear Repulsion	672.53079276	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.136745	0.338352	0.836092
F	1.276471	0.053126	1.581173
F	-1.006605	0.009835	1.563450
F	0.104253	1.674694	0.459329
O	0.192986	-0.477029	-0.431517
H	0.338478	-1.477468	-0.314600
H	-0.537785	-0.253218	-1.163327
H	0.115495	2.549439	-1.527892
H	-3.020157	2.032548	-0.039308
H	3.576812	-2.198464	1.108931
O	-1.512820	0.190149	-2.088826
H	-2.269610	0.465984	-1.527025
O	0.688038	-2.941138	-0.041242
H	0.018630	-3.389894	0.480326
H	-1.134672	1.025352	-2.432538
H	1.492401	-2.890488	0.527436
O	-3.201656	1.093634	-0.125221
H	-2.731680	0.690717	0.614819
O	-0.182347	2.565370	-2.444210
H	0.615311	2.528218	-2.975265
O	2.753417	-2.376945	1.567729
H	2.395891	-1.509554	1.801161

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	1.391213
B1	O5	1.508258
B1	F3	1.394354
B1	F4	1.388818
O5	H6	1.017701
O5	H7	1.058142
H8	O19	0.963640
H9	O17	0.960147
H10	O21	0.959339
O11	H12	0.982057
O11	H15	0.979131
O13	H16	0.986387
O13	H14	0.959959
O17	H18	0.964821
O19	H20	0.958988
O21	H22	0.966790

Total SCF energy

	Value	Units
Total Energy	-781.68797133	Eh
Nuclear Repulsion	672.52928782	Eh
Electronic Energy	-1454.21725914	Eh
One Electron Energy	-2423.77630956	Eh
Two Electron Energy	969.55905042	Eh
Potential Energy	-1558.69104618	Eh
Kinetic Energy	777.00307485	Eh
Virial Ratio	2.00602944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97232	1.91479	0.94247
y	-4.30857	4.30193	-0.00664
z	-9.80087	9.28988	-0.51099
μ [Debye]			2.72506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68797133	Eh
Dispersion correction	-0.00816234	Eh
Final Single Point Energy	-781.61935492	Eh
Nuclear Repulsion	672.52928782	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.135389	0.337919	0.836824
F	1.274939	0.052709	1.582104
F	-1.008178	0.009315	1.563765
F	0.102836	1.674301	0.460109
O	0.191869	-0.477471	-0.430816
H	0.337323	-1.477886	-0.313715
H	-0.538686	-0.253581	-1.162804
H	0.115937	2.549640	-1.526921
H	-3.020367	2.033014	-0.039531
H	3.577924	-2.197447	1.104403
O	-1.512427	0.190393	-2.089337
H	-2.269237	0.466663	-1.527802
O	0.687223	-2.941414	-0.039540
H	0.018567	-3.389620	0.483481
H	-1.133779	1.025342	-2.433142
H	1.492495	-2.890483	0.527784
O	-3.201964	1.094251	-0.126579
H	-2.733894	0.690594	0.614294
O	-0.180374	2.564570	-2.443758
H	0.618157	2.526906	-2.973468
O	2.755643	-2.375920	1.565232
H	2.398205	-1.508576	1.798863

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	1.391173
B1	O5	1.508298
B1	F3	1.394335
B1	F4	1.388845
O5	H6	1.017693
O5	H7	1.058132
H8	O19	0.963646
H9	O17	0.960120
H10	O21	0.959355
O11	H12	0.982043
O11	H15	0.979140
O13	H16	0.986364
O13	H14	0.959969
O17	H18	0.964843
O19	H20	0.958991
O21	H22	0.966763

Total SCF energy

	Value	Units
Total Energy	-781.68796090	Eh
Nuclear Repulsion	672.52347946	Eh
Electronic Energy	-1454.21144036	Eh
One Electron Energy	-2423.76737701	Eh
Two Electron Energy	969.55593665	Eh
Potential Energy	-1558.69116050	Eh
Kinetic Energy	777.00319960	Eh
Virial Ratio	2.00602927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96113	1.90364	0.94252
y	-4.30470	4.29889	-0.00581
z	-9.80545	9.29531	-0.51014
μ [Debye]			2.72413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6879609	Eh
Dispersion correction	-0.00816188	Eh
Final Single Point Energy	-781.61935584	Eh
Nuclear Repulsion	672.52347946	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF36_orca
B	0.135389	0.337919	0.836824
F	1.274939	0.052709	1.582104
F	-1.008178	0.009315	1.563765
F	0.102836	1.674301	0.460109
O	0.191869	-0.477471	-0.430816
H	0.337323	-1.477886	-0.313715
H	-0.538686	-0.253581	-1.162804
H	0.115937	2.549640	-1.526921
H	-3.020367	2.033014	-0.039531
H	3.577924	-2.197447	1.104403
O	-1.512427	0.190393	-2.089337
H	-2.269237	0.466663	-1.527802
O	0.687223	-2.941414	-0.039540
H	0.018567	-3.389620	0.483481
H	-1.133779	1.025342	-2.433142
H	1.492495	-2.890483	0.527784
O	-3.201964	1.094251	-0.126579
H	-2.733894	0.690594	0.614294
O	-0.180374	2.564570	-2.443758
H	0.618157	2.526906	-2.973468
O	2.755643	-2.375920	1.565232
H	2.398205	-1.508576	1.798863

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	1.391173
B1	O5	1.508298
B1	F3	1.394335
B1	F4	1.388845
O5	H6	1.017693
O5	H7	1.058132
H8	O19	0.963646
H9	O17	0.960120
H10	O21	0.959355
O11	H12	0.982043
O11	H15	0.979140
O13	H16	0.986364
O13	H14	0.959969
O17	H18	0.964843
O19	H20	0.958991
O21	H22	0.966763

Total SCF energy

	Value	Units
Total Energy	-781.68794917	Eh
Nuclear Repulsion	672.52347946	Eh
Electronic Energy	-1454.21142864	Eh
One Electron Energy	-2423.76718288	Eh
Two Electron Energy	969.55575424	Eh
Potential Energy	-1558.69089964	Eh
Kinetic Energy	777.00295046	Eh
Virial Ratio	2.00602958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96113	1.90365	0.94253
y	-4.30470	4.29881	-0.00588
z	-9.80545	9.29527	-0.51019
μ [Debye]			2.72422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68794917	Eh
Dispersion correction	-0.00816188	Eh
Final Single Point Energy	-781.61934411	Eh
Nuclear Repulsion	672.52347946	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