/5H2O/5H2O-BF3/gas CONF21

Title:	/5H2O/5H2O-BF3/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495529
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.803845	0.100862	0.424904
O	-0.474851	2.065015	0.885844
H	-1.180554	1.571847	1.362683
O	-2.290614	0.292756	1.870799
H	-1.762653	-0.487666	1.661396
H	-0.895068	2.416701	0.070714
H	-3.042456	0.250626	1.274386
O	0.982026	0.352589	-0.072001
H	0.404075	1.119711	0.402820
O	-1.525504	2.422522	-1.594117
H	-0.956596	2.847898	-2.233863
H	-1.447530	1.479273	-1.776595
O	3.063544	-0.842356	1.021065
H	2.645258	-1.421115	1.664802
H	3.188528	-1.389075	0.241013
B	0.214544	-0.893900	-0.513798
F	-0.764230	-0.457515	-1.392150
F	1.123027	-1.747858	-1.094192
F	-0.366005	-1.503046	0.604282

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992808
O2	H6	0.982193
O2	H3	0.984178
O4	H5	0.965221
O4	H7	0.960599
O8	B16	1.529035
O8	H9	1.071428
O10	H12	0.963897
O10	H11	0.955969
O13	H14	0.961417
O13	H15	0.960731
B16	F19	1.399357
B16	F18	1.375297
B16	F17	1.385616

Total SCF energy

	Value	Units
Total Energy	-705.40047384	Eh
Nuclear Repulsion	564.71507215	Eh
Electronic Energy	-1270.11554599	Eh
One Electron Energy	-2103.32152688	Eh
Two Electron Energy	833.20598089	Eh
Potential Energy	-1406.59596417	Eh
Kinetic Energy	701.19549033	Eh
Virial Ratio	2.00599688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21305	1.40525	0.19220
y	10.44797	-10.23099	0.21698
z	5.22986	-5.26017	-0.03031
μ [Debye]			0.74079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40047384	Eh
Dispersion correction	-0.00694839	Eh
Final Single Point Energy	-705.3396724	Eh
Nuclear Repulsion	564.71507215	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.796719	0.093019	0.433725
O	-0.469939	2.072178	0.885334
H	-1.167998	1.576600	1.370575
O	-2.284436	0.299773	1.877381
H	-1.763567	-0.482621	1.657010
H	-0.900102	2.409202	0.069407
H	-3.046620	0.258868	1.295217
O	0.979118	0.347694	-0.068631
H	0.399527	1.116799	0.403723
O	-1.543606	2.406653	-1.598043
H	-0.970044	2.852534	-2.224696
H	-1.437897	1.466071	-1.784996
O	3.064284	-0.840957	1.027781
H	2.667252	-1.425561	1.680036
H	3.202031	-1.396842	0.253557
B	0.211925	-0.889812	-0.529113
F	-0.752068	-0.444517	-1.420592
F	1.124094	-1.746078	-1.099674
F	-0.389913	-1.495728	0.579938

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992820
O2	H6	0.982019
O2	H3	0.984044
O4	H5	0.965406
O4	H7	0.959954
O8	B16	1.527105
O8	H9	1.072645
O10	H12	0.964790
O10	H11	0.959415
O13	H14	0.961682
O13	H15	0.963019
B16	F19	1.399763
B16	F18	1.375058
B16	F17	1.386472

Total SCF energy

	Value	Units
Total Energy	-705.40069762	Eh
Nuclear Repulsion	564.37034054	Eh
Electronic Energy	-1269.77103815	Eh
One Electron Energy	-2102.65659036	Eh
Two Electron Energy	832.88555220	Eh
Potential Energy	-1406.58336294	Eh
Kinetic Energy	701.18266532	Eh
Virial Ratio	2.00601560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16693	1.40101	0.23408
y	10.39114	-10.19984	0.19130
z	5.39119	-5.36763	0.02355
μ [Debye]			0.77073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40069762	Eh
Dispersion correction	-0.00693526	Eh
Final Single Point Energy	-705.33985589	Eh
Nuclear Repulsion	564.37034054	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.779044	0.063025	0.454477
O	-0.458300	2.081917	0.884708
H	-1.147820	1.589582	1.384909
O	-2.259194	0.311759	1.908522
H	-1.763089	-0.472566	1.633155
H	-0.907940	2.395425	0.069585
H	-3.055126	0.296063	1.369084
O	0.972913	0.329349	-0.060793
H	0.398048	1.113407	0.398842
O	-1.580164	2.361991	-1.599790
H	-1.014342	2.857470	-2.205189
H	-1.416531	1.429390	-1.805914
O	3.071177	-0.831515	1.057708
H	2.730685	-1.433525	1.730119
H	3.233979	-1.401428	0.294236
B	0.201453	-0.879920	-0.575670
F	-0.713144	-0.403439	-1.510586
F	1.121262	-1.746401	-1.117197
F	-0.474238	-1.483293	0.497582

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993116
O2	H6	0.982288
O2	H3	0.983886
O4	H5	0.968046
O4	H7	0.961638
O8	H9	1.075398
O8	B16	1.524001
O10	H12	0.969024
O10	H11	0.965485
O13	H15	0.966538
O13	H14	0.964618
B16	F19	1.404453
B16	F18	1.374805
B16	F17	1.391973

Total SCF energy

	Value	Units
Total Energy	-705.40076093	Eh
Nuclear Repulsion	563.01254300	Eh
Electronic Energy	-1268.41330393	Eh
One Electron Energy	-2100.00819814	Eh
Two Electron Energy	831.59489421	Eh
Potential Energy	-1406.52039519	Eh
Kinetic Energy	701.11963426	Eh
Virial Ratio	2.00610613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02444	1.35220	0.32776
y	10.28300	-10.12178	0.16122
z	5.87034	-5.72848	0.14186
μ [Debye]			0.99599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40076093	Eh
Dispersion correction	-0.00689231	Eh
Final Single Point Energy	-705.33985114	Eh
Nuclear Repulsion	563.012543	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.783644	0.067106	0.445644
O	-0.459272	2.077516	0.884155
H	-1.150158	1.586377	1.383831
O	-2.260972	0.308043	1.902652
H	-1.762479	-0.473356	1.627827
H	-0.906613	2.395622	0.069955
H	-3.053945	0.293235	1.361017
O	0.972591	0.330530	-0.062884
H	0.397615	1.108528	0.403807
O	-1.565997	2.378825	-1.597106
H	-1.005397	2.849319	-2.218508
H	-1.432433	1.443645	-1.793791
O	3.069822	-0.831519	1.057222
H	2.716223	-1.427140	1.724463
H	3.226179	-1.395843	0.291082
B	0.204230	-0.883667	-0.569282
F	-0.721906	-0.414161	-1.493189
F	1.121504	-1.746610	-1.119382
F	-0.453938	-1.489170	0.510317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992875
O2	H6	0.981951
O2	H3	0.983980
O4	H5	0.966751
O4	H7	0.960413
O8	B16	1.523513
O8	H9	1.074094
O10	H12	0.964928
O10	H11	0.960092
O13	H14	0.961773
O13	H15	0.964303
B16	F19	1.401910
B16	F18	1.374290
B16	F17	1.389881

Total SCF energy

	Value	Units
Total Energy	-705.40082321	Eh
Nuclear Repulsion	563.40048313	Eh
Electronic Energy	-1268.80130633	Eh
One Electron Energy	-2100.75389535	Eh
Two Electron Energy	831.95258901	Eh
Potential Energy	-1406.56713159	Eh
Kinetic Energy	701.16630839	Eh
Virial Ratio	2.00603924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07453	1.35909	0.28457
y	10.31869	-10.14815	0.17055
z	5.79563	-5.68270	0.11293
μ [Debye]			0.89078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40082321	Eh
Dispersion correction	-0.00690066	Eh
Final Single Point Energy	-705.34000654	Eh
Nuclear Repulsion	563.40048313	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.781345	0.062934	0.445018
O	-0.457290	2.075036	0.882973
H	-1.149885	1.585981	1.382133
O	-2.254240	0.306128	1.903595
H	-1.762608	-0.474302	1.613498
H	-0.902479	2.395774	0.068827
H	-3.057201	0.299811	1.375807
O	0.970675	0.326850	-0.063401
H	0.399256	1.107781	0.401639
O	-1.566921	2.377943	-1.593975
H	-1.013324	2.852054	-2.217604
H	-1.428708	1.443569	-1.792316
O	3.068919	-0.828388	1.060228
H	2.721421	-1.420663	1.733180
H	3.229821	-1.395669	0.298250
B	0.201874	-0.884923	-0.572870
F	-0.721162	-0.413369	-1.498992
F	1.119502	-1.748049	-1.121621
F	-0.460300	-1.491224	0.503458

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992637
O2	H6	0.981784
O2	H3	0.983882
O4	H5	0.966917
O4	H7	0.960909
O8	H9	1.073608
O8	B16	1.522829
O10	H12	0.965141
O10	H11	0.959252
O13	H15	0.963487
O13	H14	0.961462
B16	F19	1.401627
B16	F18	1.374102
B16	F17	1.389986

Total SCF energy

	Value	Units
Total Energy	-705.40090334	Eh
Nuclear Repulsion	563.49534571	Eh
Electronic Energy	-1268.89624905	Eh
One Electron Energy	-2100.95482158	Eh
Two Electron Energy	832.05857253	Eh
Potential Energy	-1406.57354281	Eh
Kinetic Energy	701.17263947	Eh
Virial Ratio	2.00603028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05771	1.34392	0.28621
y	10.33679	-10.15544	0.18135
z	5.83287	-5.71196	0.12090
μ [Debye]			0.91442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40090334	Eh
Dispersion correction	-0.00689962	Eh
Final Single Point Energy	-705.34004152	Eh
Nuclear Repulsion	563.49534571	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.776106	0.052128	0.442087
O	-0.451014	2.071579	0.880190
H	-1.141884	1.583452	1.383267
O	-2.240265	0.303345	1.904434
H	-1.761251	-0.473061	1.583011
H	-0.898526	2.394135	0.067529
H	-3.062596	0.312882	1.406790
O	0.965742	0.317743	-0.065433
H	0.400159	1.102293	0.399467
O	-1.567970	2.375202	-1.586704
H	-1.033412	2.862174	-2.216484
H	-1.418560	1.443498	-1.792647
O	3.066491	-0.819395	1.067134
H	2.734069	-1.402394	1.755717
H	3.238672	-1.396474	0.316307
B	0.195845	-0.888673	-0.582151
F	-0.720278	-0.410871	-1.512716
F	1.113776	-1.752714	-1.128360
F	-0.476408	-1.497579	0.486387

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992380
O2	H6	0.982205
O2	H3	0.984203
O4	H5	0.967250
O4	H7	0.961233
O8	H9	1.073096
O8	B16	1.521571
O10	H12	0.965820
O10	H11	0.958914
O13	H15	0.962501
O13	H14	0.961529
B16	F19	1.401593
B16	F18	1.373866
B16	F17	1.390513

Total SCF energy

	Value	Units
Total Energy	-705.40101462	Eh
Nuclear Repulsion	563.58681882	Eh
Electronic Energy	-1268.98783344	Eh
One Electron Energy	-2101.17248789	Eh
Two Electron Energy	832.18465445	Eh
Potential Energy	-1406.57796690	Eh
Kinetic Energy	701.17695228	Eh
Virial Ratio	2.00602425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00967	1.30397	0.29430
y	10.37967	-10.17741	0.20226
z	5.93215	-5.78601	0.14614
μ [Debye]			0.98074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40101462	Eh
Dispersion correction	-0.00689568	Eh
Final Single Point Energy	-705.34007169	Eh
Nuclear Repulsion	563.58681882	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.775474	0.049799	0.439846
O	-0.449374	2.070011	0.880343
H	-1.141513	1.581319	1.381041
O	-2.238660	0.301421	1.903010
H	-1.761822	-0.474325	1.581012
H	-0.894607	2.394762	0.067205
H	-3.060447	0.312300	1.408502
O	0.964970	0.315389	-0.067867
H	0.400532	1.102141	0.395916
O	-1.567725	2.377547	-1.584059
H	-1.037896	2.868275	-2.215137
H	-1.415990	1.446761	-1.792495
O	3.065223	-0.816385	1.066970
H	2.734303	-1.393834	1.760516
H	3.240284	-1.398621	0.320685
B	0.194305	-0.891043	-0.582952
F	-0.722331	-0.413286	-1.512905
F	1.111494	-1.756458	-1.128417
F	-0.477518	-1.498509	0.486625

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.992586
O2	H6	0.982288
O2	H3	0.984162
O4	H5	0.965836
O4	H7	0.959161
O8	H9	1.073622
O8	B16	1.521419
O10	H12	0.965832
O10	H11	0.959058
O13	H15	0.962594
O13	H14	0.961229
B16	F19	1.401555
B16	F18	1.373940
B16	F17	1.390427

Total SCF energy

	Value	Units
Total Energy	-705.40099214	Eh
Nuclear Repulsion	563.62019454	Eh
Electronic Energy	-1269.02118668	Eh
One Electron Energy	-2101.24681318	Eh
Two Electron Energy	832.22562650	Eh
Potential Energy	-1406.58515291	Eh
Kinetic Energy	701.18416077	Eh
Virial Ratio	2.00601387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99481	1.29258	0.29776
y	10.40328	-10.19164	0.21164
z	5.93566	-5.78824	0.14742
μ [Debye]			1.00131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40099214	Eh
Dispersion correction	-0.00689516	Eh
Final Single Point Energy	-705.34007931	Eh
Nuclear Repulsion	563.62019454	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.775319	0.045965	0.435452
O	-0.445824	2.069252	0.879518
H	-1.137106	1.579232	1.380321
O	-2.231939	0.298105	1.902733
H	-1.765074	-0.479705	1.569285
H	-0.892541	2.393889	0.066787
H	-3.063134	0.316686	1.423052
O	0.964066	0.311523	-0.072047
H	0.398884	1.098194	0.393266
O	-1.567378	2.381436	-1.582123
H	-1.042952	2.876620	-2.214403
H	-1.414527	1.452130	-1.794217
O	3.063406	-0.810600	1.069021
H	2.736552	-1.380260	1.770696
H	3.241972	-1.401830	0.330073
B	0.192970	-0.894636	-0.586636
F	-0.724050	-0.416444	-1.516162
F	1.109249	-1.761924	-1.130924
F	-0.479184	-1.500373	0.484168

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993080
O2	H6	0.982587
O2	H3	0.984273
O4	H5	0.966509
O4	H7	0.959856
O8	H9	1.074615
O8	B16	1.521253
O10	H12	0.965379
O10	H11	0.959170
O13	H15	0.963059
O13	H14	0.961090
B16	F19	1.401902
B16	F18	1.374047
B16	F17	1.390544

Total SCF energy

	Value	Units
Total Energy	-705.40095646	Eh
Nuclear Repulsion	563.51077755	Eh
Electronic Energy	-1268.91173400	Eh
One Electron Energy	-2101.05119142	Eh
Two Electron Energy	832.13945741	Eh
Potential Energy	-1406.57934226	Eh
Kinetic Energy	701.17838580	Eh
Virial Ratio	2.00602211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98949	1.28086	0.29137
y	10.43474	-10.21339	0.22136
z	5.96607	-5.80742	0.15865
μ [Debye]			1.01374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40095646	Eh
Dispersion correction	-0.00689007	Eh
Final Single Point Energy	-705.3400826	Eh
Nuclear Repulsion	563.51077755	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.776686	0.045484	0.432903
O	-0.444795	2.067356	0.878794
H	-1.134458	1.576015	1.380848
O	-2.233135	0.297402	1.903770
H	-1.764857	-0.478811	1.569064
H	-0.894254	2.393014	0.067968
H	-3.064720	0.314383	1.426092
O	0.965429	0.311022	-0.075036
H	0.399682	1.097040	0.391190
O	-1.566958	2.383795	-1.582701
H	-1.041070	2.880017	-2.212820
H	-1.415356	1.454913	-1.797274
O	3.063595	-0.808658	1.068720
H	2.736642	-1.373502	1.774387
H	3.237890	-1.404439	0.332894
B	0.193125	-0.895498	-0.587452
F	-0.724657	-0.417637	-1.516413
F	1.108306	-1.763940	-1.131793
F	-0.478383	-1.500691	0.484731

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993303
O2	H6	0.982601
O2	H3	0.984433
O4	H5	0.966343
O4	H7	0.959165
O8	H9	1.074831
O8	B16	1.521418
O10	H12	0.965322
O10	H11	0.959085
O13	H15	0.962691
O13	H14	0.961204
B16	F19	1.402411
B16	F18	1.374065
B16	F17	1.390555

Total SCF energy

	Value	Units
Total Energy	-705.40090235	Eh
Nuclear Repulsion	563.40839366	Eh
Electronic Energy	-1268.80929601	Eh
One Electron Energy	-2100.84530103	Eh
Two Electron Energy	832.03600503	Eh
Potential Energy	-1406.57908458	Eh
Kinetic Energy	701.17818223	Eh
Virial Ratio	2.00602232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99059	1.27976	0.28917
y	10.44370	-10.21872	0.22498
z	5.97446	-5.80938	0.16508
μ [Debye]			1.02143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40090235	Eh
Dispersion correction	-0.00688754	Eh
Final Single Point Energy	-705.340085	Eh
Nuclear Repulsion	563.40839366	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF21_orca
H	1.776686	0.045484	0.432903
O	-0.444795	2.067356	0.878794
H	-1.134458	1.576015	1.380848
O	-2.233135	0.297402	1.903770
H	-1.764857	-0.478811	1.569064
H	-0.894254	2.393014	0.067968
H	-3.064720	0.314383	1.426092
O	0.965429	0.311022	-0.075036
H	0.399682	1.097040	0.391190
O	-1.566958	2.383795	-1.582701
H	-1.041070	2.880017	-2.212820
H	-1.415356	1.454913	-1.797274
O	3.063595	-0.808658	1.068720
H	2.736642	-1.373502	1.774387
H	3.237890	-1.404439	0.332894
B	0.193125	-0.895498	-0.587452
F	-0.724657	-0.417637	-1.516413
F	1.108306	-1.763940	-1.131793
F	-0.478383	-1.500691	0.484731

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993303
O2	H6	0.982601
O2	H3	0.984433
O4	H5	0.966343
O4	H7	0.959165
O8	H9	1.074831
O8	B16	1.521418
O10	H12	0.965322
O10	H11	0.959085
O13	H15	0.962691
O13	H14	0.961204
B16	F19	1.402411
B16	F18	1.374065
B16	F17	1.390555

Total SCF energy

	Value	Units
Total Energy	-705.40090229	Eh
Nuclear Repulsion	563.40839366	Eh
Electronic Energy	-1268.80929595	Eh
One Electron Energy	-2100.84531586	Eh
Two Electron Energy	832.03601991	Eh
Potential Energy	-1406.57905769	Eh
Kinetic Energy	701.17815540	Eh
Virial Ratio	2.00602236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99059	1.27978	0.28919
y	10.44370	-10.21870	0.22500
z	5.97446	-5.80954	0.16492
μ [Debye]			1.02133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40090229	Eh
Dispersion correction	-0.00688754	Eh
Final Single Point Energy	-705.34008494	Eh
Nuclear Repulsion	563.40839366	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