/7H2O/7H2O-BF3/gas CONF27

Title:	/7H2O/7H2O-BF3/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496545
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.181108	1.956603	1.594127
H	0.899363	1.422072	2.116532
H	0.527135	2.115808	0.640197
H	2.131693	-0.167455	2.123238
O	2.262866	-0.134942	-1.539345
H	1.559058	-0.638688	-2.022733
O	-1.788647	0.495030	1.139448
H	-0.672125	1.378020	1.480842
H	3.007645	-0.068114	-2.141276
H	-2.683769	0.819044	1.260376
O	1.965148	0.616400	2.721857
H	1.776499	0.268466	3.595817
O	2.165385	-1.357401	1.031930
H	1.234032	-1.579571	0.909314
H	2.420071	-0.982905	0.171715
O	0.868121	2.152033	-0.840987
H	1.472764	1.417475	-1.075975
H	0.029755	1.897039	-1.245924
O	0.246860	-1.382511	-2.767476
H	-0.475152	-0.799251	-2.495313
H	0.056265	-2.207867	-2.313109
B	-1.666551	-0.398668	-0.012270
F	-0.552513	-1.227288	0.214839
F	-2.804221	-1.139174	-0.220764
F	-1.394312	0.361259	-1.199809

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	1.027163
O1	H8	1.037111
O1	H2	1.036591
H4	O11	1.000255
O5	H9	0.959939
O5	H6	0.991347
O7	H10	0.959610
O7	B22	1.462894
O11	H12	0.959402
O13	H14	0.965304
O13	H15	0.972153
O16	H17	0.979994
O16	H18	0.965326
O19	H21	0.961243
O19	H20	0.967247
B22	F25	1.435915
B22	F24	1.373358
B22	F23	1.406865

Total SCF energy

	Value	Units
Total Energy	-857.98572316	Eh
Nuclear Repulsion	823.00368287	Eh
Electronic Energy	-1680.98940603	Eh
One Electron Energy	-2829.38036284	Eh
Two Electron Energy	1148.39095682	Eh
Potential Energy	-1710.77770942	Eh
Kinetic Energy	852.79198627	Eh
Virial Ratio	2.00609027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.45965	-15.54820	0.91146
y	4.98973	-4.79762	0.19211
z	2.11771	-1.90953	0.20818
μ [Debye]			2.42605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98572316	Eh
Dispersion correction	-0.01032968	Eh
Final Single Point Energy	-857.90397651	Eh
Nuclear Repulsion	823.00368287	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.179037	1.957860	1.593845
H	0.901214	1.426098	2.113704
H	0.521881	2.118616	0.638621
H	2.128294	-0.170765	2.125563
O	2.264377	-0.135457	-1.539263
H	1.561273	-0.642182	-2.020549
O	-1.791052	0.492363	1.142233
H	-0.671543	1.374733	1.482024
H	3.010439	-0.071524	-2.139046
H	-2.685014	0.819890	1.260948
O	1.966014	0.617599	2.719466
H	1.782253	0.275700	3.596994
O	2.165728	-1.357536	1.030735
H	1.234869	-1.582434	0.908994
H	2.419361	-0.985646	0.169479
O	0.869203	2.151439	-0.841297
H	1.474394	1.417149	-1.075329
H	0.031759	1.896496	-1.248115
O	0.248903	-1.376284	-2.768522
H	-0.474780	-0.795497	-2.494564
H	0.056452	-2.204027	-2.319738
B	-1.669477	-0.401017	-0.010258
F	-0.556567	-1.230365	0.217014
F	-2.806506	-1.140267	-0.220993
F	-1.394037	0.360529	-1.196669

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	1.027539
O1	H8	1.037317
O1	H2	1.036612
H4	O11	1.000287
O5	H9	0.959393
O5	H6	0.991343
O7	H10	0.959445
O7	B22	1.463265
O11	H12	0.959541
O13	H14	0.965349
O13	H15	0.971799
O16	H17	0.979903
O16	H18	0.965303
O19	H21	0.961043
O19	H20	0.967514
B22	F25	1.436451
B22	F24	1.372492
B22	F23	1.406428

Total SCF energy

	Value	Units
Total Energy	-857.98568581	Eh
Nuclear Repulsion	822.84026451	Eh
Electronic Energy	-1680.82595031	Eh
One Electron Energy	-2829.06408808	Eh
Two Electron Energy	1148.23813777	Eh
Potential Energy	-1710.77833897	Eh
Kinetic Energy	852.79265317	Eh
Virial Ratio	2.00608944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.48052	-15.56549	0.91503
y	5.00048	-4.81193	0.18856
z	2.10322	-1.89717	0.20604
μ [Debye]			2.43174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98568581	Eh
Dispersion correction	-0.01032301	Eh
Final Single Point Energy	-857.9039951	Eh
Nuclear Repulsion	822.84026451	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.176780	1.958515	1.592408
H	0.896929	1.424477	2.112215
H	0.521551	2.116398	0.637097
H	2.131637	-0.167168	2.122968
O	2.266398	-0.139886	-1.537169
H	1.561991	-0.638536	-2.025192
O	-1.793809	0.488803	1.145784
H	-0.674498	1.376526	1.479715
H	3.015497	-0.074820	-2.132532
H	-2.686583	0.820306	1.261869
O	1.967372	0.620998	2.716642
H	1.790450	0.280140	3.596041
O	2.164916	-1.359276	1.032188
H	1.234343	-1.585596	0.911380
H	2.417593	-0.988060	0.170474
O	0.870464	2.150193	-0.842160
H	1.476419	1.416244	-1.075370
H	0.033972	1.895108	-1.250753
O	0.250192	-1.369615	-2.769827
H	-0.472628	-0.789158	-2.491940
H	0.055112	-2.199323	-2.326031
B	-1.672689	-0.404118	-0.007731
F	-0.560920	-1.234218	0.219263
F	-2.809173	-1.141868	-0.220828
F	-1.394856	0.359450	-1.193232

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	1.027820
O1	H8	1.037345
O1	H2	1.036345
H4	O11	1.000319
O5	H9	0.959083
O5	H6	0.991467
O7	H10	0.959383
O7	B22	1.463754
O11	H12	0.959598
O13	H14	0.965288
O13	H15	0.971699
O16	H17	0.979923
O16	H18	0.965264
O19	H21	0.960951
O19	H20	0.967791
B22	F25	1.437233
B22	F24	1.371598
B22	F23	1.405924

Total SCF energy

	Value	Units
Total Energy	-857.98566192	Eh
Nuclear Repulsion	822.65822904	Eh
Electronic Energy	-1680.64389096	Eh
One Electron Energy	-2828.70087661	Eh
Two Electron Energy	1148.05698565	Eh
Potential Energy	-1710.77755288	Eh
Kinetic Energy	852.79189096	Eh
Virial Ratio	2.00609031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50902	-15.58662	0.92240
y	5.02578	-4.82997	0.19580
z	2.08040	-1.88209	0.19831
μ [Debye]			2.44923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98566192	Eh
Dispersion correction	-0.01031755	Eh
Final Single Point Energy	-857.90402264	Eh
Nuclear Repulsion	822.65822904	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.174487	1.957849	1.590653
H	0.895235	1.426323	2.111610
H	0.520749	2.113600	0.635580
H	2.133036	-0.163857	2.119630
O	2.268008	-0.141381	-1.535035
H	1.563174	-0.640324	-2.022897
O	-1.795036	0.485498	1.147624
H	-0.675441	1.374127	1.479804
H	3.019063	-0.079216	-2.128800
H	-2.686945	0.820775	1.261281
O	1.969228	0.624485	2.712831
H	1.797865	0.285286	3.593818
O	2.164083	-1.361348	1.033928
H	1.233403	-1.588157	0.915994
H	2.414116	-0.989123	0.171472
O	0.869967	2.148883	-0.842852
H	1.477391	1.415313	-1.073354
H	0.034370	1.891800	-1.251954
O	0.249535	-1.361381	-2.771879
H	-0.471612	-0.781907	-2.487613
H	0.054690	-2.194379	-2.333564
B	-1.673703	-0.406402	-0.006858
F	-0.562923	-1.237520	0.219689
F	-2.810917	-1.142365	-0.221939
F	-1.395377	0.359022	-1.191861

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	1.027774
O1	H8	1.037013
O1	H2	1.036047
H4	O11	1.000102
O5	H9	0.959430
O5	H6	0.991839
O7	H10	0.959599
O7	B22	1.463911
O11	H12	0.959458
O13	H14	0.965151
O13	H15	0.972059
O16	H17	0.979908
O16	H18	0.965235
O19	H21	0.961234
O19	H20	0.967807
B22	F25	1.437905
B22	F24	1.371553
B22	F23	1.405672

Total SCF energy

	Value	Units
Total Energy	-857.98570834	Eh
Nuclear Repulsion	822.65258150	Eh
Electronic Energy	-1680.63828984	Eh
One Electron Energy	-2828.68316580	Eh
Two Electron Energy	1148.04487596	Eh
Potential Energy	-1710.77699621	Eh
Kinetic Energy	852.79128787	Eh
Virial Ratio	2.00609108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.52644	-15.59664	0.92980
y	5.03772	-4.84280	0.19492
z	2.08097	-1.87772	0.20324
μ [Debye]			2.46939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98570834	Eh
Dispersion correction	-0.0103193	Eh
Final Single Point Energy	-857.90403753	Eh
Nuclear Repulsion	822.6525815	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.171582	1.956286	1.588844
H	0.895031	1.428469	2.109257
H	0.516907	2.113773	0.633734
H	2.131744	-0.163456	2.118541
O	2.269532	-0.145419	-1.530050
H	1.563461	-0.637866	-2.023486
O	-1.795868	0.481375	1.148681
H	-0.676713	1.370374	1.480492
H	3.023018	-0.083426	-2.121357
H	-2.686993	0.820137	1.259603
O	1.973087	0.628887	2.707347
H	1.808272	0.295861	3.591830
O	2.163167	-1.363646	1.036382
H	1.232673	-1.592523	0.921781
H	2.410418	-0.992792	0.172103
O	0.870352	2.145934	-0.842617
H	1.478735	1.413001	-1.072182
H	0.035259	1.888332	-1.252503
O	0.247051	-1.351527	-2.772857
H	-0.472320	-0.772776	-2.482489
H	0.051871	-2.188482	-2.341887
B	-1.673767	-0.408903	-0.006867
F	-0.562893	-1.239652	0.218848
F	-2.811233	-1.144509	-0.224095
F	-1.395953	0.358254	-1.191711

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	1.027758
O1	H8	1.036647
O1	H2	1.035760
H4	O11	0.999836
O5	H9	0.959806
O5	H6	0.992230
O7	H10	0.959775
O7	B22	1.463829
O11	H12	0.959365
O13	H14	0.965058
O13	H15	0.972442
O16	H17	0.979806
O16	H18	0.965270
O19	H21	0.961418
O19	H20	0.967864
B22	F25	1.438599
B22	F24	1.371909
B22	F23	1.405394

Total SCF energy

	Value	Units
Total Energy	-857.98580153	Eh
Nuclear Repulsion	822.81836986	Eh
Electronic Energy	-1680.80417139	Eh
One Electron Energy	-2829.01517802	Eh
Two Electron Energy	1148.21100663	Eh
Potential Energy	-1710.77505669	Eh
Kinetic Energy	852.78925516	Eh
Virial Ratio	2.00609359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.53123	-15.59870	0.93253
y	5.05842	-4.85604	0.20239
z	2.08812	-1.88169	0.20643
μ [Debye]			2.48157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98580153	Eh
Dispersion correction	-0.01032358	Eh
Final Single Point Energy	-857.9040422	Eh
Nuclear Repulsion	822.81836986	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.168405	1.954314	1.586799
H	0.893301	1.428146	2.106415
H	0.513839	2.113055	0.631722
H	2.134090	-0.160822	2.116887
O	2.270149	-0.149124	-1.522785
H	1.563708	-0.639083	-2.018209
O	-1.797598	0.476351	1.149348
H	-0.679743	1.368064	1.478861
H	3.025430	-0.090468	-2.111905
H	-2.687844	0.818281	1.256725
O	1.978798	0.635619	2.701245
H	1.823914	0.308889	3.589979
O	2.161788	-1.365731	1.040867
H	1.232173	-1.599566	0.929112
H	2.405940	-0.998872	0.173830
O	0.870172	2.143445	-0.842921
H	1.480303	1.411238	-1.070073
H	0.036080	1.884087	-1.253835
O	0.244178	-1.337122	-2.775020
H	-0.474235	-0.760894	-2.476358
H	0.047928	-2.180142	-2.356629
B	-1.674307	-0.411905	-0.007218
F	-0.562314	-1.240581	0.217419
F	-2.810772	-1.148820	-0.227232
F	-1.396994	0.357518	-1.191611

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	1.027957
O1	H8	1.036675
O1	H2	1.035533
H4	O11	0.999954
O5	H9	0.959663
O5	H6	0.992252
O7	H10	0.959679
O7	B22	1.463504
O11	H12	0.959474
O13	H14	0.965066
O13	H15	0.972599
O16	H17	0.979788
O16	H18	0.965312
O19	H21	0.961378
O19	H20	0.968171
B22	F25	1.439340
B22	F24	1.372225
B22	F23	1.404882

Total SCF energy

	Value	Units
Total Energy	-857.98590854	Eh
Nuclear Repulsion	823.03867003	Eh
Electronic Energy	-1681.02457857	Eh
One Electron Energy	-2829.46021574	Eh
Two Electron Energy	1148.43563716	Eh
Potential Energy	-1710.77604567	Eh
Kinetic Energy	852.79013713	Eh
Virial Ratio	2.00609267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.53743	-15.60032	0.93710
y	5.07185	-4.87396	0.19789
z	2.09828	-1.88869	0.20959
μ [Debye]			2.49207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98590854	Eh
Dispersion correction	-0.01032847	Eh
Final Single Point Energy	-857.90403644	Eh
Nuclear Repulsion	823.03867003	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.167306	1.953040	1.586262
H	0.895674	1.430838	2.105402
H	0.511856	2.111833	0.630633
H	2.136279	-0.159576	2.116578
O	2.269215	-0.151979	-1.518220
H	1.561847	-0.638255	-2.015658
O	-1.799110	0.474355	1.148018
H	-0.678728	1.363000	1.478990
H	3.024946	-0.094515	-2.106369
H	-2.688952	0.817496	1.253734
O	1.982356	0.639064	2.698821
H	1.832712	0.315620	3.589593
O	2.162248	-1.367705	1.044800
H	1.232652	-1.602082	0.934401
H	2.404272	-0.999912	0.177745
O	0.869537	2.142763	-0.843644
H	1.480264	1.409852	-1.067327
H	0.036367	1.882188	-1.255590
O	0.242655	-1.330231	-2.777675
H	-0.474705	-0.755000	-2.473928
H	0.044455	-2.176227	-2.367061
B	-1.675141	-0.413470	-0.008384
F	-0.562345	-1.240685	0.215989
F	-2.810878	-1.151326	-0.229068
F	-1.398407	0.356900	-1.192569

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	1.028181
O1	H8	1.037028
O1	H2	1.035723
H4	O11	1.000262
O5	H9	0.959349
O5	H6	0.992108
O7	H10	0.959552
O7	B22	1.463170
O11	H12	0.959419
O13	H14	0.965023
O13	H15	0.972436
O16	H17	0.979888
O16	H18	0.965283
O19	H21	0.961039
O19	H20	0.968379
B22	F25	1.439564
B22	F24	1.372236
B22	F23	1.404615

Total SCF energy

	Value	Units
Total Energy	-857.98593666	Eh
Nuclear Repulsion	823.05772902	Eh
Electronic Energy	-1681.04366567	Eh
One Electron Energy	-2829.49595543	Eh
Two Electron Energy	1148.45228975	Eh
Potential Energy	-1710.77755070	Eh
Kinetic Energy	852.79161404	Eh
Virial Ratio	2.00609096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.54634	-15.60458	0.94176
y	5.08168	-4.88379	0.19790
z	2.11117	-1.89692	0.21425
μ [Debye]			2.50593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98593666	Eh
Dispersion correction	-0.01032934	Eh
Final Single Point Energy	-857.90403505	Eh
Nuclear Repulsion	823.05772902	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.168893	1.952485	1.587519
H	0.895763	1.427813	2.106594
H	0.513586	2.111021	0.631966
H	2.137053	-0.160377	2.118401
O	2.267268	-0.151093	-1.518578
H	1.560260	-0.639345	-2.014227
O	-1.798820	0.476504	1.145999
H	-0.678455	1.364568	1.478371
H	3.021941	-0.093115	-2.108076
H	-2.689264	0.817654	1.253052
O	1.982700	0.638188	2.700776
H	1.831593	0.314306	3.590915
O	2.164104	-1.367286	1.046079
H	1.234187	-1.600004	0.935061
H	2.406636	-0.998921	0.179513
O	0.869129	2.144141	-0.843365
H	1.478446	1.410566	-1.068559
H	0.035436	1.885249	-1.255224
O	0.243071	-1.333498	-2.779201
H	-0.474914	-0.758238	-2.477589
H	0.043946	-2.178464	-2.367539
B	-1.674839	-0.412516	-0.009419
F	-0.561787	-1.239605	0.215461
F	-2.810597	-1.150631	-0.228221
F	-1.398955	0.356578	-1.194222

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	1.028119
O1	H8	1.037091
O1	H2	1.035886
H4	O11	1.000346
O5	H9	0.959375
O5	H6	0.991927
O7	H10	0.959549
O7	B22	1.463119
O11	H12	0.959208
O13	H14	0.965002
O13	H15	0.972343
O16	H17	0.979853
O16	H18	0.965244
O19	H21	0.960773
O19	H20	0.968192
B22	F25	1.439227
B22	F24	1.372091
B22	F23	1.404825

Total SCF energy

	Value	Units
Total Energy	-857.98587660	Eh
Nuclear Repulsion	822.95030510	Eh
Electronic Energy	-1680.93618169	Eh
One Electron Energy	-2829.28141970	Eh
Two Electron Energy	1148.34523800	Eh
Potential Energy	-1710.77937376	Eh
Kinetic Energy	852.79349716	Eh
Virial Ratio	2.00608867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.54130	-15.60203	0.93927
y	5.07535	-4.87994	0.19540
z	2.11568	-1.90169	0.21399
μ [Debye]			2.49848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9858766	Eh
Dispersion correction	-0.010326	Eh
Final Single Point Energy	-857.90403739	Eh
Nuclear Repulsion	822.9503051	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF27_orca
O	0.168893	1.952485	1.587519
H	0.895763	1.427813	2.106594
H	0.513586	2.111021	0.631966
H	2.137053	-0.160377	2.118401
O	2.267268	-0.151093	-1.518578
H	1.560260	-0.639345	-2.014227
O	-1.798820	0.476504	1.145999
H	-0.678455	1.364568	1.478371
H	3.021941	-0.093115	-2.108076
H	-2.689264	0.817654	1.253052
O	1.982700	0.638188	2.700776
H	1.831593	0.314306	3.590915
O	2.164104	-1.367286	1.046079
H	1.234187	-1.600004	0.935061
H	2.406636	-0.998921	0.179513
O	0.869129	2.144141	-0.843365
H	1.478446	1.410566	-1.068559
H	0.035436	1.885249	-1.255224
O	0.243071	-1.333498	-2.779201
H	-0.474914	-0.758238	-2.477589
H	0.043946	-2.178464	-2.367539
B	-1.674839	-0.412516	-0.009419
F	-0.561787	-1.239605	0.215461
F	-2.810597	-1.150631	-0.228221
F	-1.398955	0.356578	-1.194222

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	1.028119
O1	H8	1.037091
O1	H2	1.035886
H4	O11	1.000346
O5	H9	0.959375
O5	H6	0.991927
O7	H10	0.959549
O7	B22	1.463119
O11	H12	0.959208
O13	H14	0.965002
O13	H15	0.972343
O16	H17	0.979853
O16	H18	0.965244
O19	H21	0.960773
O19	H20	0.968192
B22	F25	1.439227
B22	F24	1.372091
B22	F23	1.404825

Total SCF energy

	Value	Units
Total Energy	-857.98587711	Eh
Nuclear Repulsion	822.95030510	Eh
Electronic Energy	-1680.93618221	Eh
One Electron Energy	-2829.28157444	Eh
Two Electron Energy	1148.34539223	Eh
Potential Energy	-1710.77940326	Eh
Kinetic Energy	852.79352615	Eh
Virial Ratio	2.00608864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.54130	-15.60199	0.93931
y	5.07535	-4.87992	0.19543
z	2.11568	-1.90168	0.21400
μ [Debye]			2.49859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98587711	Eh
Dispersion correction	-0.010326	Eh
Final Single Point Energy	-857.90403791	Eh
Nuclear Repulsion	822.9503051	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