/5H2O/5H2O-BF3/gas CONF1

Title:	/5H2O/5H2O-BF3/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495463
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 CONF1_orca
H	-0.842528	1.270707	-0.483616
O	2.165628	1.886675	-0.050537
H	2.744248	2.091641	-0.788040
O	-3.045485	-0.350608	1.179653
H	-2.359080	-0.526557	1.829963
H	2.605123	1.161002	0.452248
H	-2.834689	-0.961987	0.464772
O	-0.002672	0.764503	-0.763009
H	0.842209	1.266705	-0.491946
O	-2.161238	1.890912	-0.030577
H	-2.598045	1.164450	0.473671
H	-2.744204	2.097011	-0.764414
O	3.053905	-0.353488	1.158645
H	2.840398	-0.968537	0.447902
H	2.370899	-0.526526	1.813285
B	-0.006646	-0.730908	-0.438298
F	1.132871	-1.267295	-0.998097
F	0.001993	-0.894905	0.950571
F	-1.159435	-1.256778	-0.981864

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	1.019638
O2	H6	0.986179
O2	H3	0.959543
O4	H7	0.963989
O4	H5	0.961776
O8	H9	1.019562
O8	B16	1.530264
O10	H11	0.986313
O10	H12	0.959606
O13	H15	0.961765
O13	H14	0.963860
B16	F19	1.378741
B16	F18	1.398545
B16	F17	1.378254

Total SCF energy

	Value	Units
Total Energy	-705.40477610	Eh
Nuclear Repulsion	565.65994053	Eh
Electronic Energy	-1271.06471662	Eh
One Electron Energy	-2105.33447647	Eh
Two Electron Energy	834.26975985	Eh
Potential Energy	-1406.59135560	Eh
Kinetic Energy	701.18657950	Eh
Virial Ratio	2.00601580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06396	-0.04911	0.01485
y	9.66991	-8.90716	0.76275
z	3.98136	-3.99892	-0.01755
μ [Debye]			1.93964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4047761	Eh
Dispersion correction	-0.00696314	Eh
Final Single Point Energy	-705.34485299	Eh
Nuclear Repulsion	565.65994053	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.842827	1.269604	-0.488789
O	2.162696	1.887144	-0.048836
H	2.743835	2.095608	-0.783966
O	-3.049454	-0.351107	1.174299
H	-2.370116	-0.529427	1.831481
H	2.603134	1.162182	0.454535
H	-2.831432	-0.960718	0.460338
O	-0.002689	0.762512	-0.766792
H	0.842788	1.265292	-0.497646
O	-2.158339	1.891339	-0.029616
H	-2.595129	1.165622	0.476102
H	-2.743973	2.099156	-0.761333
O	3.058078	-0.353733	1.154058
H	2.839533	-0.967600	0.444102
H	2.381130	-0.529633	1.814337
B	-0.007101	-0.730929	-0.435895
F	1.131147	-1.271547	-0.994338
F	0.002593	-0.888196	0.954146
F	-1.160623	-1.259551	-0.975877

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	1.019931
O2	H6	0.986376
O2	H3	0.959998
O4	H7	0.963794
O4	H5	0.961866
O8	H9	1.019833
O8	B16	1.529666
O10	H11	0.986510
O10	H12	0.959982
O13	H15	0.961856
O13	H14	0.963656
B16	F19	1.378998
B16	F18	1.398943
B16	F17	1.378309

Total SCF energy

	Value	Units
Total Energy	-705.40482558	Eh
Nuclear Repulsion	565.66286997	Eh
Electronic Energy	-1271.06769555	Eh
One Electron Energy	-2105.34878913	Eh
Two Electron Energy	834.28109358	Eh
Potential Energy	-1406.58735481	Eh
Kinetic Energy	701.18252922	Eh
Virial Ratio	2.00602168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07054	-0.05213	0.01841
y	9.67349	-8.90548	0.76801
z	3.95901	-3.97202	-0.01301
μ [Debye]			1.95297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40482558	Eh
Dispersion correction	-0.00696161	Eh
Final Single Point Energy	-705.34487049	Eh
Nuclear Repulsion	565.66286997	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.842264	1.264530	-0.498995
O	2.153863	1.887377	-0.044606
H	2.742095	2.112796	-0.770144
O	-3.067486	-0.354270	1.156068
H	-2.413990	-0.539292	1.838367
H	2.598880	1.162119	0.455026
H	-2.817429	-0.952400	0.441896
O	-0.002381	0.755994	-0.778290
H	0.842960	1.259139	-0.506726
O	-2.149337	1.890409	-0.027519
H	-2.589529	1.163779	0.474680
H	-2.740819	2.110583	-0.751717
O	3.077389	-0.355591	1.137292
H	2.836102	-0.961501	0.427550
H	2.421806	-0.539230	1.817624
B	-0.009129	-0.730432	-0.425475
F	1.123936	-1.287020	-0.979659
F	0.004313	-0.862943	0.968023
F	-1.165727	-1.268012	-0.953100

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	1.020793
O2	H6	0.986748
O2	H3	0.960852
O4	H7	0.964536
O4	H5	0.962716
O8	H9	1.020541
O8	B16	1.527739
O10	H11	0.986896
O10	H12	0.960620
O13	H15	0.962478
O13	H14	0.963888
B16	F19	1.380253
B16	F18	1.399849
B16	F17	1.378676

Total SCF energy

	Value	Units
Total Energy	-705.40500969	Eh
Nuclear Repulsion	565.61366642	Eh
Electronic Energy	-1271.01867611	Eh
One Electron Energy	-2105.26295779	Eh
Two Electron Energy	834.24428168	Eh
Potential Energy	-1406.57680300	Eh
Kinetic Energy	701.17179331	Eh
Virial Ratio	2.00603735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09902	-0.06612	0.03290
y	9.68731	-8.89266	0.79465
z	3.86683	-3.86834	-0.00150
μ [Debye]			2.02156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40500969	Eh
Dispersion correction	-0.00695772	Eh
Final Single Point Energy	-705.34489318	Eh
Nuclear Repulsion	565.61366642	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.840594	1.262788	-0.501752
O	2.150576	1.886488	-0.041865
H	2.739867	2.122239	-0.762911
O	-3.077263	-0.356247	1.144619
H	-2.437627	-0.541744	1.839676
H	2.599994	1.161772	0.454444
H	-2.811424	-0.952175	0.433854
O	-0.001785	0.753296	-0.783558
H	0.842841	1.256692	-0.509590
O	-2.145750	1.888342	-0.027170
H	-2.589353	1.162879	0.473814
H	-2.738434	2.115483	-0.747949
O	3.087736	-0.356904	1.126628
H	2.835413	-0.961630	0.419405
H	2.443357	-0.541979	1.817056
B	-0.010321	-0.729747	-0.418608
F	1.119849	-1.294109	-0.971236
F	0.005492	-0.849661	0.975558
F	-1.169318	-1.269740	-0.940123

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	1.021077
O2	H6	0.986667
O2	H3	0.960599
O4	H7	0.964877
O4	H5	0.962625
O8	H9	1.020715
O8	B16	1.527311
O10	H11	0.986947
O10	H12	0.960411
O13	H15	0.962376
O13	H14	0.964119
B16	F19	1.380885
B16	F18	1.399403
B16	F17	1.378835

Total SCF energy

	Value	Units
Total Energy	-705.40512513	Eh
Nuclear Repulsion	565.68699402	Eh
Electronic Energy	-1271.09211915	Eh
One Electron Energy	-2105.41788710	Eh
Two Electron Energy	834.32576795	Eh
Potential Energy	-1406.57718912	Eh
Kinetic Energy	701.17206399	Eh
Virial Ratio	2.00603712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11581	-0.07498	0.04082
y	9.68785	-8.88164	0.80621
z	3.81529	-3.80549	0.00979
μ [Debye]			2.05200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40512513	Eh
Dispersion correction	-0.00695661	Eh
Final Single Point Energy	-705.34489873	Eh
Nuclear Repulsion	565.68699402	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.837981	1.260708	-0.505706
O	2.147401	1.885524	-0.036275
H	2.734723	2.138148	-0.752560
O	-3.092961	-0.359369	1.130484
H	-2.471030	-0.544447	1.840385
H	2.603761	1.158787	0.450443
H	-2.806793	-0.951703	0.424445
O	-0.000326	0.750084	-0.789975
H	0.842403	1.254107	-0.510979
O	-2.141753	1.884538	-0.025741
H	-2.591388	1.157242	0.467224
H	-2.732028	2.124138	-0.743937
O	3.104202	-0.359561	1.110931
H	2.836863	-0.962679	0.407628
H	2.474317	-0.544634	1.813833
B	-0.012082	-0.728671	-0.407499
F	1.114183	-1.304020	-0.957290
F	0.006308	-0.831418	0.986357
F	-1.174562	-1.270719	-0.921486

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	1.021377
O2	H6	0.986562
O2	H3	0.960120
O4	H7	0.965009
O4	H5	0.961775
O8	H9	1.020818
O8	B16	1.527463
O10	H11	0.986988
O10	H12	0.960020
O13	H15	0.961810
O13	H14	0.964291
B16	F19	1.381795
B16	F18	1.397759
B16	F17	1.379047

Total SCF energy

	Value	Units
Total Energy	-705.40525506	Eh
Nuclear Repulsion	565.73388655	Eh
Electronic Energy	-1271.13914161	Eh
One Electron Energy	-2105.51407186	Eh
Two Electron Energy	834.37493025	Eh
Potential Energy	-1406.58350784	Eh
Kinetic Energy	701.17825278	Eh
Virial Ratio	2.00602843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14054	-0.08906	0.05148
y	9.68741	-8.86663	0.82078
z	3.72563	-3.71044	0.01519
μ [Debye]			2.09071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40525506	Eh
Dispersion correction	-0.00695401	Eh
Final Single Point Energy	-705.34489824	Eh
Nuclear Repulsion	565.73388655	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.835674	1.259749	-0.503935
O	2.148310	1.886234	-0.032465
H	2.731215	2.148402	-0.748153
O	-3.101689	-0.359444	1.122451
H	-2.489829	-0.543169	1.840852
H	2.608358	1.156473	0.445929
H	-2.808140	-0.954551	0.422678
O	0.001384	0.749191	-0.789401
H	0.842292	1.253467	-0.506691
O	-2.141896	1.882777	-0.026923
H	-2.593528	1.154416	0.462447
H	-2.728955	2.126417	-0.745763
O	3.113083	-0.361092	1.100533
H	2.840131	-0.965650	0.401084
H	2.490235	-0.544830	1.809416
B	-0.012831	-0.729002	-0.400670
F	1.112182	-1.308115	-0.948879
F	0.005682	-0.826233	0.991326
F	-1.177069	-1.268977	-0.913555

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	1.021189
O2	H6	0.986436
O2	H3	0.959541
O4	H7	0.964368
O4	H5	0.961368
O8	H9	1.020463
O8	B16	1.528518
O10	H11	0.986896
O10	H12	0.959547
O13	H15	0.961361
O13	H14	0.963962
B16	F19	1.382054
B16	F18	1.395510
B16	F17	1.378970

Total SCF energy

	Value	Units
Total Energy	-705.40529479	Eh
Nuclear Repulsion	565.73258456	Eh
Electronic Energy	-1271.13787935	Eh
One Electron Energy	-2105.51366510	Eh
Two Electron Energy	834.37578575	Eh
Potential Energy	-1406.59324592	Eh
Kinetic Energy	701.18795113	Eh
Virial Ratio	2.00601457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15122	-0.09756	0.05366
y	9.68618	-8.86814	0.81804
z	3.68006	-3.65694	0.02311
μ [Debye]			2.08459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40529479	Eh
Dispersion correction	-0.00695093	Eh
Final Single Point Energy	-705.34490359	Eh
Nuclear Repulsion	565.73258456	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.834799	1.258370	-0.504522
O	2.148541	1.886962	-0.028778
H	2.728998	2.157715	-0.743586
O	-3.109593	-0.359678	1.117868
H	-2.505746	-0.541152	1.844122
H	2.612336	1.155522	0.443521
H	-2.805296	-0.953034	0.419958
O	0.002472	0.747609	-0.788398
H	0.842561	1.252565	-0.505515
O	-2.142134	1.881546	-0.027328
H	-2.596461	1.152276	0.458358
H	-2.726655	2.129003	-0.747124
O	3.120210	-0.362732	1.092320
H	2.839952	-0.966159	0.394250
H	2.503607	-0.545854	1.807360
B	-0.013172	-0.730612	-0.395922
F	1.111139	-1.312032	-0.943272
F	0.005288	-0.824195	0.995457
F	-1.177985	-1.270051	-0.908492

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	1.021022
O2	H6	0.986497
O2	H3	0.959785
O4	H7	0.965270
O4	H5	0.961774
O8	H9	1.020173
O8	B16	1.529516
O10	H11	0.986985
O10	H12	0.959691
O13	H15	0.961777
O13	H14	0.964350
B16	F19	1.382213
B16	F18	1.394645
B16	F17	1.379027

Total SCF energy

	Value	Units
Total Energy	-705.40531024	Eh
Nuclear Repulsion	565.57185225	Eh
Electronic Energy	-1270.97716248	Eh
One Electron Energy	-2105.19514757	Eh
Two Electron Energy	834.21798509	Eh
Potential Energy	-1406.58860433	Eh
Kinetic Energy	701.18329409	Eh
Virial Ratio	2.00602127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15745	-0.10047	0.05698
y	9.70289	-8.87779	0.82510
z	3.64533	-3.62152	0.02381
μ [Debye]			2.10309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40531024	Eh
Dispersion correction	-0.00694633	Eh
Final Single Point Energy	-705.344904	Eh
Nuclear Repulsion	565.57185225	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.835117	1.257808	-0.502242
O	2.150782	1.888363	-0.027562
H	2.729615	2.158981	-0.743595
O	-3.109405	-0.357039	1.121035
H	-2.503962	-0.537622	1.845327
H	2.615021	1.156627	0.443604
H	-2.808712	-0.952172	0.423766
O	0.002990	0.747482	-0.782972
H	0.843062	1.252773	-0.502094
O	-2.144984	1.882233	-0.029540
H	-2.599765	1.154060	0.457219
H	-2.727773	2.126471	-0.751950
O	3.119906	-0.363088	1.091692
H	2.839976	-0.965305	0.392538
H	2.501870	-0.545806	1.805284
B	-0.012297	-0.733158	-0.396521
F	1.113176	-1.310965	-0.945150
F	0.004711	-0.832793	0.994420
F	-1.175835	-1.270781	-0.912982

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	1.020620
O2	H6	0.986384
O2	H3	0.959680
O4	H7	0.964771
O4	H5	0.961130
O8	H9	1.019771
O8	B16	1.530318
O10	H11	0.986912
O10	H12	0.959777
O13	H15	0.961545
O13	H14	0.964283
B16	F19	1.381880
B16	F18	1.394609
B16	F17	1.378965

Total SCF energy

	Value	Units
Total Energy	-705.40521789	Eh
Nuclear Repulsion	565.37936550	Eh
Electronic Energy	-1270.78458338	Eh
One Electron Energy	-2104.80800916	Eh
Two Electron Energy	834.02342578	Eh
Potential Energy	-1406.59110613	Eh
Kinetic Energy	701.18588824	Eh
Virial Ratio	2.00601742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14678	-0.09610	0.05068
y	9.72281	-8.89823	0.82458
z	3.65501	-3.63350	0.02152
μ [Debye]			2.10057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40521789	Eh
Dispersion correction	-0.00694226	Eh
Final Single Point Energy	-705.34491918	Eh
Nuclear Repulsion	565.3793655	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.834820	1.256759	-0.500063
O	2.151295	1.890007	-0.025526
H	2.729861	2.163681	-0.740657
O	-3.112960	-0.354813	1.117730
H	-2.513980	-0.535692	1.848297
H	2.616805	1.158035	0.443912
H	-2.808593	-0.952440	0.424231
O	0.003462	0.746438	-0.779241
H	0.843369	1.251754	-0.498832
O	-2.146348	1.883323	-0.032985
H	-2.601057	1.156954	0.456324
H	-2.728825	2.124212	-0.756725
O	3.124362	-0.363853	1.086349
H	2.840631	-0.964167	0.387143
H	2.510471	-0.548928	1.803176
B	-0.012238	-0.735007	-0.394259
F	1.112592	-1.312779	-0.944633
F	0.005320	-0.835613	0.996777
F	-1.176087	-1.271801	-0.910743

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	1.020336
O2	H6	0.986334
O2	H3	0.959713
O4	H7	0.964748
O4	H5	0.961885
O8	H9	1.019518
O8	B16	1.530731
O10	H11	0.986811
O10	H12	0.959743
O13	H15	0.961746
O13	H14	0.964245
B16	F19	1.381828
B16	F18	1.394780
B16	F17	1.379121

Total SCF energy

	Value	Units
Total Energy	-705.40516420	Eh
Nuclear Repulsion	565.18516244	Eh
Electronic Energy	-1270.59032664	Eh
One Electron Energy	-2104.42448754	Eh
Two Electron Energy	833.83416089	Eh
Potential Energy	-1406.58666986	Eh
Kinetic Energy	701.18150566	Eh
Virial Ratio	2.00602363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14646	-0.09774	0.04872
y	9.73630	-8.91228	0.82402
z	3.64676	-3.61793	0.02883
μ [Debye]			2.09943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4051642	Eh
Dispersion correction	-0.00693725	Eh
Final Single Point Energy	-705.34492164	Eh
Nuclear Repulsion	565.18516244	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF1_orca
H	-0.834820	1.256759	-0.500063
O	2.151295	1.890007	-0.025526
H	2.729861	2.163681	-0.740657
O	-3.112960	-0.354813	1.117730
H	-2.513980	-0.535692	1.848297
H	2.616805	1.158035	0.443912
H	-2.808593	-0.952440	0.424231
O	0.003462	0.746438	-0.779241
H	0.843369	1.251754	-0.498832
O	-2.146348	1.883323	-0.032985
H	-2.601057	1.156954	0.456324
H	-2.728825	2.124212	-0.756725
O	3.124362	-0.363853	1.086349
H	2.840631	-0.964167	0.387143
H	2.510471	-0.548928	1.803176
B	-0.012238	-0.735007	-0.394259
F	1.112592	-1.312779	-0.944633
F	0.005320	-0.835613	0.996777
F	-1.176087	-1.271801	-0.910743

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	1.020336
O2	H6	0.986334
O2	H3	0.959713
O4	H7	0.964748
O4	H5	0.961885
O8	H9	1.019518
O8	B16	1.530731
O10	H11	0.986811
O10	H12	0.959743
O13	H15	0.961746
O13	H14	0.964245
B16	F19	1.381828
B16	F18	1.394780
B16	F17	1.379121

Total SCF energy

	Value	Units
Total Energy	-705.40517655	Eh
Nuclear Repulsion	565.18516244	Eh
Electronic Energy	-1270.59033899	Eh
One Electron Energy	-2104.42517013	Eh
Two Electron Energy	833.83483114	Eh
Potential Energy	-1406.58745438	Eh
Kinetic Energy	701.18227783	Eh
Virial Ratio	2.00602254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14646	-0.09768	0.04878
y	9.73630	-8.91229	0.82401
z	3.64676	-3.61800	0.02876
μ [Debye]			2.09941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40517655	Eh
Dispersion correction	-0.00693725	Eh
Final Single Point Energy	-705.34493399	Eh
Nuclear Repulsion	565.18516244	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