/6H2O/6Agua-BF3/acidity/gas CONF4

Title:	/6H2O/6Agua-BF3/acidity/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498572
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.821268	-0.216020	-0.211156
F	-3.062276	-0.852099	-0.111152
F	-1.466578	-0.086795	-1.570528
F	-1.906880	1.079429	0.337020
O	-0.805605	-1.001956	0.504035
H	-1.238846	-1.745724	0.924734
H	1.976233	-0.170576	2.011790
H	1.045954	1.677844	1.175152
H	3.732927	-0.006883	0.659674
O	1.286980	0.914397	-1.938755
H	0.361915	0.684454	-2.088417
O	1.702097	-1.593582	-0.848012
H	1.677547	-0.755176	-1.355200
H	1.246565	1.450835	-1.119858
H	0.833664	-1.586381	-0.412659
O	0.828849	2.295970	0.446293
H	-0.127295	2.194181	0.368509
O	1.159669	0.272828	2.303847
H	0.446527	-0.183138	1.830800
O	3.441352	-0.835145	1.046592
H	2.856987	-1.225621	0.350647

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410814
B1	O5	1.469954
B1	F2	1.398105
B1	F4	1.409260
O5	H6	0.958059
H7	O18	0.974003
H8	O16	0.980025
H9	O20	0.959552
O10	H14	0.979792
O10	H11	0.964893
O12	H15	0.971473
O12	H13	0.980187
O16	H17	0.964688
O18	H19	0.969665
O20	H21	0.989087

Total SCF energy

	Value	Units
Total Energy	-781.18357442	Eh
Nuclear Repulsion	662.91764777	Eh
Electronic Energy	-1444.10122219	Eh
One Electron Energy	-2418.90388111	Eh
Two Electron Energy	974.80265892	Eh
Potential Energy	-1557.75298773	Eh
Kinetic Energy	776.56941331	Eh
Virial Ratio	2.00594172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.75673	-19.73537	0.02137
y	0.28766	-0.63177	-0.34411
z	3.67689	-3.51310	0.16379
μ [Debye]			0.97021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18357442	Eh
Dispersion correction	-0.00841215	Eh
Final Single Point Energy	-781.11402771	Eh
Nuclear Repulsion	662.91764777	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.821904	-0.217610	-0.210993
F	-3.063548	-0.851609	-0.111092
F	-1.466230	-0.090241	-1.570411
F	-1.906812	1.079331	0.334510
O	-0.805740	-1.002886	0.506037
H	-1.238116	-1.746340	0.927519
H	1.975928	-0.166465	2.013743
H	1.051370	1.678001	1.170942
H	3.737154	-0.011611	0.661078
O	1.286667	0.915192	-1.938494
H	0.361570	0.686929	-2.089509
O	1.701598	-1.591484	-0.846466
H	1.680366	-0.753584	-1.354155
H	1.246133	1.450137	-1.118665
H	0.832460	-1.581778	-0.413232
O	0.827943	2.298243	0.445729
H	-0.127679	2.191911	0.371554
O	1.156677	0.274346	2.302357
H	0.446736	-0.187676	1.829802
O	3.435348	-0.835979	1.047942
H	2.858603	-1.225989	0.345157

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410937
B1	O5	1.470843
B1	F2	1.397718
B1	F4	1.409553
O5	H6	0.957768
H7	O18	0.974056
H8	O16	0.980078
H9	O20	0.959340
O10	H14	0.979760
O10	H11	0.964735
O12	H15	0.971178
O12	H13	0.979936
O16	H17	0.964376
O18	H19	0.969943
O20	H21	0.989267

Total SCF energy

	Value	Units
Total Energy	-781.18361563	Eh
Nuclear Repulsion	663.01457024	Eh
Electronic Energy	-1444.19818588	Eh
One Electron Energy	-2419.10910073	Eh
Two Electron Energy	974.91091485	Eh
Potential Energy	-1557.75384423	Eh
Kinetic Energy	776.57022859	Eh
Virial Ratio	2.00594072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.77667	-19.73620	0.04048
y	0.29137	-0.64512	-0.35375
z	3.67785	-3.51782	0.16004
μ [Debye]			0.99223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18361563	Eh
Dispersion correction	-0.00841386	Eh
Final Single Point Energy	-781.11404506	Eh
Nuclear Repulsion	663.01457024	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.822493	-0.219914	-0.210865
F	-3.064232	-0.852406	-0.110222
F	-1.465833	-0.095260	-1.570394
F	-1.906974	1.078562	0.331836
O	-0.805438	-1.004095	0.508133
H	-1.236401	-1.747522	0.930686
H	1.975397	-0.168689	2.010810
H	1.050779	1.678809	1.172610
H	3.739015	-0.016513	0.657993
O	1.287470	0.917347	-1.938695
H	0.362908	0.688474	-2.091218
O	1.702780	-1.587255	-0.845462
H	1.681029	-0.750617	-1.354658
H	1.244909	1.453165	-1.119571
H	0.833114	-1.577943	-0.413413
O	0.829318	2.297242	0.445386
H	-0.126392	2.193040	0.372071
O	1.157779	0.273990	2.301319
H	0.446270	-0.184984	1.827565
O	3.435499	-0.838279	1.048343
H	2.850025	-1.226323	0.351095

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.411051
B1	O5	1.471835
B1	F2	1.397172
B1	F4	1.409859
O5	H6	0.957582
H7	O18	0.974094
H8	O16	0.979979
H9	O20	0.959059
O10	H14	0.979733
O10	H11	0.964604
O12	H15	0.971119
O12	H13	0.979651
O16	H17	0.964165
O18	H19	0.970229
O20	H21	0.989703

Total SCF energy

	Value	Units
Total Energy	-781.18362539	Eh
Nuclear Repulsion	663.02950296	Eh
Electronic Energy	-1444.21312836	Eh
One Electron Energy	-2419.13567673	Eh
Two Electron Energy	974.92254838	Eh
Potential Energy	-1557.75537905	Eh
Kinetic Energy	776.57175366	Eh
Virial Ratio	2.00593876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.77162	-19.74307	0.02856
y	0.31079	-0.66090	-0.35011
z	3.67928	-3.52342	0.15585
μ [Debye]			0.97681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18362539	Eh
Dispersion correction	-0.00841558	Eh
Final Single Point Energy	-781.11406024	Eh
Nuclear Repulsion	663.02950296	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.822646	-0.221469	-0.210697
F	-3.063551	-0.854443	-0.108493
F	-1.465385	-0.099266	-1.570233
F	-1.906955	1.077471	0.330991
O	-0.805202	-1.004484	0.509539
H	-1.235024	-1.748335	0.932847
H	1.975136	-0.168062	2.009176
H	1.049611	1.678730	1.172219
H	3.742673	-0.021487	0.662100
O	1.288330	0.920748	-1.939918
H	0.364145	0.690136	-2.092032
O	1.701335	-1.584767	-0.845464
H	1.679332	-0.747052	-1.353213
H	1.245636	1.454892	-1.119490
H	0.832214	-1.576155	-0.411937
O	0.829677	2.297601	0.444812
H	-0.126081	2.193657	0.370165
O	1.157723	0.274832	2.300372
H	0.445884	-0.183003	1.825983
O	3.432511	-0.842432	1.049309
H	2.849171	-1.226292	0.347307

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410995
B1	O5	1.472089
B1	F2	1.396763
B1	F4	1.409886
O5	H6	0.957732
H7	O18	0.974225
H8	O16	0.980048
H9	O20	0.959209
O10	H14	0.979916
O10	H11	0.964592
O12	H15	0.971283
O12	H13	0.979826
O16	H17	0.964287
O18	H19	0.970244
O20	H21	0.990172

Total SCF energy

	Value	Units
Total Energy	-781.18365693	Eh
Nuclear Repulsion	663.06918296	Eh
Electronic Energy	-1444.25283989	Eh
One Electron Energy	-2419.21547068	Eh
Two Electron Energy	974.96263079	Eh
Potential Energy	-1557.75356556	Eh
Kinetic Energy	776.56990863	Eh
Virial Ratio	2.00594119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.77358	-19.74211	0.03147
y	0.32851	-0.67671	-0.34820
z	3.67680	-3.52232	0.15448
μ [Debye]			0.97155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18365693	Eh
Dispersion correction	-0.00841665	Eh
Final Single Point Energy	-781.11407068	Eh
Nuclear Repulsion	663.06918296	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.821773	-0.224523	-0.209880
F	-3.061488	-0.858581	-0.105982
F	-1.463983	-0.105276	-1.569282
F	-1.906654	1.075195	0.329593
O	-0.803469	-1.005064	0.512269
H	-1.231362	-1.749602	0.936649
H	1.974353	-0.167052	2.007545
H	1.051614	1.679156	1.167828
H	3.748785	-0.031359	0.666912
O	1.289566	0.925081	-1.940541
H	0.365375	0.696147	-2.095228
O	1.699131	-1.579664	-0.844773
H	1.677295	-0.741844	-1.352820
H	1.246074	1.459985	-1.120374
H	0.829197	-1.572551	-0.412239
O	0.828657	2.299933	0.442538
H	-0.127122	2.193762	0.369140
O	1.157025	0.278291	2.296163
H	0.444684	-0.184020	1.826868
O	3.428064	-0.849354	1.052349
H	2.844574	-1.227856	0.346599

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410747
B1	O5	1.472307
B1	F2	1.396323
B1	F4	1.409788
O5	H6	0.957877
H7	O18	0.974503
H8	O16	0.980367
H9	O20	0.959447
O10	H14	0.980147
O10	H11	0.964608
O12	H15	0.971556
O12	H13	0.980067
O16	H17	0.964455
O18	H19	0.970257
O20	H21	0.990862

Total SCF energy

	Value	Units
Total Energy	-781.18374442	Eh
Nuclear Repulsion	663.23987361	Eh
Electronic Energy	-1444.42361802	Eh
One Electron Energy	-2419.57258392	Eh
Two Electron Energy	975.14896590	Eh
Potential Energy	-1557.75256167	Eh
Kinetic Energy	776.56881725	Eh
Virial Ratio	2.00594272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.77025	-19.73446	0.03580
y	0.35511	-0.70565	-0.35054
z	3.67076	-3.51784	0.15293
μ [Debye]			0.97635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18374442	Eh
Dispersion correction	-0.00841878	Eh
Final Single Point Energy	-781.11408699	Eh
Nuclear Repulsion	663.23987361	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.820555	-0.226996	-0.208537
F	-3.059772	-0.862397	-0.105367
F	-1.462778	-0.107434	-1.567649
F	-1.907430	1.072790	0.329997
O	-0.801908	-1.006222	0.514396
H	-1.229162	-1.751312	0.938240
H	1.974236	-0.166272	2.006447
H	1.051450	1.679125	1.165284
H	3.751759	-0.039010	0.670243
O	1.289811	0.928352	-1.941891
H	0.365801	0.699663	-2.097480
O	1.697085	-1.576572	-0.845687
H	1.677462	-0.737331	-1.351628
H	1.246031	1.461867	-1.120701
H	0.827235	-1.568551	-0.412903
O	0.827986	2.300794	0.440623
H	-0.127841	2.195098	0.368020
O	1.157671	0.280850	2.294636
H	0.444563	-0.179941	1.825120
O	3.425716	-0.855289	1.054525
H	2.841195	-1.230422	0.347639

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.396437
B1	O5	1.472232
B1	F4	1.409613
B1	F3	1.410491
O5	H6	0.957783
H7	O18	0.974551
H8	O16	0.980583
H9	O20	0.959316
O10	H14	0.980259
O10	H11	0.964521
O12	H13	0.980146
O12	H15	0.971599
O16	H17	0.964390
O18	H19	0.970204
O20	H21	0.990998

Total SCF energy

	Value	Units
Total Energy	-781.18379272	Eh
Nuclear Repulsion	663.32248760	Eh
Electronic Energy	-1444.50628032	Eh
One Electron Energy	-2419.73749932	Eh
Two Electron Energy	975.23121900	Eh
Potential Energy	-1557.75455514	Eh
Kinetic Energy	776.57076242	Eh
Virial Ratio	2.00594026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.76617	-19.72706	0.03911
y	0.37772	-0.72494	-0.34721
z	3.66326	-3.50926	0.15401
μ [Debye]			0.97058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18379272	Eh
Dispersion correction	-0.00842064	Eh
Final Single Point Energy	-781.11409677	Eh
Nuclear Repulsion	663.3224876	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.819371	-0.228909	-0.206961
F	-3.058010	-0.866799	-0.105307
F	-1.461766	-0.107088	-1.565723
F	-1.908910	1.070115	0.332498
O	-0.800235	-1.007124	0.515720
H	-1.227128	-1.753028	0.938258
H	1.974397	-0.165707	2.006375
H	1.049309	1.681562	1.165250
H	3.754563	-0.046516	0.674125
O	1.290766	0.931367	-1.943101
H	0.367554	0.700637	-2.099792
O	1.695308	-1.573571	-0.846314
H	1.675061	-0.735082	-1.353350
H	1.244447	1.465634	-1.122530
H	0.825429	-1.565616	-0.413592
O	0.827466	2.301147	0.438299
H	-0.128467	2.197550	0.365935
O	1.158795	0.284152	2.292726
H	0.444840	-0.176777	1.824589
O	3.424275	-0.861277	1.057233
H	2.840240	-1.233895	0.348979

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.396948
B1	O5	1.471912
B1	F4	1.409431
B1	F3	1.410303
O5	H6	0.957679
H7	O18	0.974462
H8	O16	0.980590
H9	O20	0.959009
O10	H14	0.980267
O10	H11	0.964421
O12	H13	0.980081
O12	H15	0.971597
O16	H17	0.964249
O18	H19	0.970227
O20	H21	0.990740

Total SCF energy

	Value	Units
Total Energy	-781.18381602	Eh
Nuclear Repulsion	663.36511374	Eh
Electronic Energy	-1444.54892976	Eh
One Electron Energy	-2419.82948116	Eh
Two Electron Energy	975.28055139	Eh
Potential Energy	-1557.75696238	Eh
Kinetic Energy	776.57314635	Eh
Virial Ratio	2.00593720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.76037	-19.71924	0.04113
y	0.39479	-0.73936	-0.34457
z	3.65152	-3.49552	0.15600
μ [Debye]			0.96707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18381602	Eh
Dispersion correction	-0.00841905	Eh
Final Single Point Energy	-781.11410292	Eh
Nuclear Repulsion	663.36511374	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.819744	-0.228405	-0.207010
F	-3.058237	-0.867023	-0.105532
F	-1.462074	-0.105681	-1.565830
F	-1.909322	1.070077	0.333944
O	-0.800358	-1.006919	0.514891
H	-1.227224	-1.753047	0.937191
H	1.974416	-0.165051	2.006391
H	1.050439	1.681802	1.163492
H	3.754642	-0.047043	0.673725
O	1.290212	0.931648	-1.943615
H	0.366958	0.700486	-2.099392
O	1.695820	-1.574298	-0.847085
H	1.676120	-0.735124	-1.352816
H	1.244388	1.464986	-1.122380
H	0.826314	-1.565834	-0.413585
O	0.826457	2.302533	0.438200
H	-0.129248	2.196716	0.366116
O	1.158826	0.284892	2.292508
H	0.444949	-0.177731	1.825771
O	3.425507	-0.861919	1.057505
H	2.839727	-1.234292	0.350824

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.397138
B1	O5	1.471860
B1	F4	1.409507
B1	F3	1.410454
O5	H6	0.957736
H7	O18	0.974422
H8	O16	0.980573
H9	O20	0.958979
O10	H14	0.980294
O10	H11	0.964417
O12	H13	0.979982
O12	H15	0.971614
O16	H17	0.964243
O18	H19	0.970301
O20	H21	0.990554

Total SCF energy

	Value	Units
Total Energy	-781.18378548	Eh
Nuclear Repulsion	663.27103883	Eh
Electronic Energy	-1444.45482431	Eh
One Electron Energy	-2419.63515112	Eh
Two Electron Energy	975.18032682	Eh
Potential Energy	-1557.75627028	Eh
Kinetic Energy	776.57248480	Eh
Virial Ratio	2.00593802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.76345	-19.72196	0.04149
y	0.38892	-0.73677	-0.34785
z	3.65202	-3.49275	0.15927
μ [Debye]			0.97815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18378548	Eh
Dispersion correction	-0.00841758	Eh
Final Single Point Energy	-781.11410238	Eh
Nuclear Repulsion	663.27103883	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.820080	-0.228490	-0.206960
F	-3.058370	-0.867305	-0.105621
F	-1.462220	-0.105594	-1.565829
F	-1.909862	1.069957	0.334292
O	-0.800288	-1.006957	0.514879
H	-1.226732	-1.753402	0.937130
H	1.974033	-0.165191	2.006446
H	1.050556	1.681986	1.162716
H	3.757652	-0.049175	0.673875
O	1.289643	0.931040	-1.943438
H	0.365951	0.701954	-2.099997
O	1.696140	-1.574595	-0.846589
H	1.677746	-0.735466	-1.352326
H	1.244038	1.466187	-1.123382
H	0.826035	-1.565626	-0.414267
O	0.825686	2.302846	0.437836
H	-0.130154	2.197034	0.366897
O	1.158847	0.285326	2.292770
H	0.444736	-0.176661	1.825777
O	3.425159	-0.862703	1.058379
H	2.840051	-1.234397	0.350723

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410564
B1	O5	1.472086
B1	F2	1.397038
B1	F4	1.409602
O5	H6	0.957774
H7	O18	0.974410
H8	O16	0.980553
H9	O20	0.959282
O10	H14	0.980283
O10	H11	0.964468
O12	H15	0.971630
O12	H13	0.979921
O16	H17	0.964292
O18	H19	0.970293
O20	H21	0.990598

Total SCF energy

	Value	Units
Total Energy	-781.18377359	Eh
Nuclear Repulsion	663.23376422	Eh
Electronic Energy	-1444.41753780	Eh
One Electron Energy	-2419.56636010	Eh
Two Electron Energy	975.14882230	Eh
Potential Energy	-1557.75467756	Eh
Kinetic Energy	776.57090398	Eh
Virial Ratio	2.00594005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.76818	-19.72362	0.04457
y	0.39138	-0.73725	-0.34587
z	3.64908	-3.49325	0.15583
μ [Debye]			0.97086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18377359	Eh
Dispersion correction	-0.00841559	Eh
Final Single Point Energy	-781.11410293	Eh
Nuclear Repulsion	663.23376422	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF4_orca
B	-1.820080	-0.228490	-0.206960
F	-3.058370	-0.867305	-0.105621
F	-1.462220	-0.105594	-1.565829
F	-1.909862	1.069957	0.334292
O	-0.800288	-1.006957	0.514879
H	-1.226732	-1.753402	0.937130
H	1.974033	-0.165191	2.006446
H	1.050556	1.681986	1.162716
H	3.757652	-0.049175	0.673875
O	1.289643	0.931040	-1.943438
H	0.365951	0.701954	-2.099997
O	1.696140	-1.574595	-0.846589
H	1.677746	-0.735466	-1.352326
H	1.244038	1.466187	-1.123382
H	0.826035	-1.565626	-0.414267
O	0.825686	2.302846	0.437836
H	-0.130154	2.197034	0.366897
O	1.158847	0.285326	2.292770
H	0.444736	-0.176661	1.825777
O	3.425159	-0.862703	1.058379
H	2.840051	-1.234397	0.350723

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410564
B1	O5	1.472086
B1	F2	1.397038
B1	F4	1.409602
O5	H6	0.957774
H7	O18	0.974410
H8	O16	0.980553
H9	O20	0.959282
O10	H14	0.980283
O10	H11	0.964468
O12	H15	0.971630
O12	H13	0.979921
O16	H17	0.964292
O18	H19	0.970293
O20	H21	0.990598

Total SCF energy

	Value	Units
Total Energy	-781.18377255	Eh
Nuclear Repulsion	663.23376422	Eh
Electronic Energy	-1444.41753677	Eh
One Electron Energy	-2419.56617124	Eh
Two Electron Energy	975.14863447	Eh
Potential Energy	-1557.75460105	Eh
Kinetic Energy	776.57082850	Eh
Virial Ratio	2.00594015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.76818	-19.72364	0.04455
y	0.39138	-0.73728	-0.34590
z	3.64908	-3.49321	0.15587
μ [Debye]			0.97097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18377255	Eh
Dispersion correction	-0.00841559	Eh
Final Single Point Energy	-781.1141019	Eh
Nuclear Repulsion	663.23376422	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