/9H2O/9Agua-BF3/gas CONF59

Title:	/9H2O/9Agua-BF3/gas CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498102
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.857888	-1.677980	-0.145429
F	2.189239	-1.950859	-0.327177
F	0.033856	-2.748134	-0.426715
F	0.616728	-1.229974	1.165836
O	0.510185	-0.561955	-1.122715
H	-0.341749	0.015092	-1.001711
H	1.297559	0.008988	-1.411705
H	-2.700418	1.756252	2.069266
H	2.328103	3.517024	0.430143
H	-2.073803	-2.353988	-0.881132
O	2.522026	0.902363	-1.694690
H	2.470815	1.618577	-1.024713
O	-1.506116	0.912344	-0.941263
H	-1.190172	1.760835	-1.334702
H	3.276034	0.350294	-1.470666
H	-1.748890	1.113638	-0.010913
O	1.808514	2.794594	0.071737
H	1.394173	2.321842	0.856460
O	-1.988646	1.223615	1.708325
H	-2.218874	0.262104	1.892490
O	-2.865567	-1.839224	-0.690071
H	-2.724375	-0.992436	-1.126821
O	-0.242192	3.120547	-1.795718
H	0.476205	3.163044	-1.138108
H	0.192584	2.981832	-2.639989
O	-2.521577	-1.291484	1.950632
H	-2.754592	-1.555485	1.031079
H	-1.696584	-1.750222	2.134519
O	0.744635	1.514856	2.046651
H	-0.231273	1.541648	2.043913
H	0.950804	0.578761	1.937160

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	F3	1.379630
B1	F2	1.371128
B1	F4	1.406515
B1	O5	1.523646
O5	H7	1.014618
O5	H6	1.036058
H8	O19	0.959479
H9	O17	0.959340
H10	O21	0.963523
O11	H12	0.982066
O11	H15	0.960986
O13	H16	0.982349
O13	H14	0.987194
O17	H18	1.005467
O19	H20	1.005696
O21	H22	0.963190
O23	H24	0.974860
O23	H25	0.959722
O26	H28	0.961701
O26	H27	0.984668
O29	H31	0.964763
O29	H30	0.976280

Total SCF energy

	Value	Units
Total Energy	-1010.55920214	Eh
Nuclear Repulsion	1100.13972371	Eh
Electronic Energy	-2110.69892586	Eh
One Electron Energy	-3592.65037699	Eh
Two Electron Energy	1481.95145114	Eh
Potential Energy	-2014.99242276	Eh
Kinetic Energy	1004.43322061	Eh
Virial Ratio	2.00609894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37378	8.93601	0.56223
y	20.77805	-18.31421	2.46384
z	0.10455	-0.07143	0.03312
μ [Debye]			6.42413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55920214	Eh
Dispersion correction	-0.01382142	Eh
Final Single Point Energy	-1010.4628882	Eh
Nuclear Repulsion	1100.13972371	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.855859	-1.680425	-0.144934
F	2.187383	-1.955376	-0.327394
F	0.030143	-2.750117	-0.427038
F	0.615213	-1.231668	1.166829
O	0.509223	-0.565637	-1.123811
H	-0.339576	0.014667	-0.999507
H	1.297512	0.004753	-1.410922
H	-2.699083	1.758204	2.068240
H	2.331806	3.517367	0.428981
H	-2.072202	-2.354973	-0.882901
O	2.520845	0.902163	-1.693193
H	2.468624	1.616941	-1.022378
O	-1.506798	0.911432	-0.943517
H	-1.191999	1.761015	-1.335390
H	3.278181	0.353344	-1.471407
H	-1.751445	1.111690	-0.013360
O	1.806821	2.797898	0.072194
H	1.394653	2.323868	0.857943
O	-1.987841	1.224102	1.708401
H	-2.219454	0.262551	1.891596
O	-2.863428	-1.839594	-0.692038
H	-2.718882	-0.991762	-1.126253
O	-0.245246	3.121941	-1.796439
H	0.471738	3.165769	-1.137185
H	0.191696	2.986875	-2.640103
O	-2.520825	-1.290351	1.950861
H	-2.752592	-1.553961	1.031019
H	-1.695505	-1.748223	2.134878
O	0.746643	1.514980	2.046461
H	-0.229211	1.541818	2.044473
H	0.952158	0.577911	1.939614

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	F3	1.380446
B1	F2	1.371804
B1	F4	1.407130
B1	O5	1.523519
O5	H7	1.014484
O5	H6	1.035695
H8	O19	0.959486
H9	O17	0.959449
H10	O21	0.963371
O11	H12	0.981645
O11	H15	0.961223
O13	H16	0.982419
O13	H14	0.987144
O17	H18	1.005976
O19	H20	1.005875
O21	H22	0.963460
O23	H24	0.974989
O23	H25	0.959651
O26	H28	0.961594
O26	H27	0.984538
O29	H31	0.965273
O29	H30	0.976225

Total SCF energy

	Value	Units
Total Energy	-1010.55921633	Eh
Nuclear Repulsion	1099.89750220	Eh
Electronic Energy	-2110.45671854	Eh
One Electron Energy	-3592.16184359	Eh
Two Electron Energy	1481.70512505	Eh
Potential Energy	-2014.98428554	Eh
Kinetic Energy	1004.42506920	Eh
Virial Ratio	2.00610712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.34523	8.92251	0.57728
y	20.80582	-18.33618	2.46965
z	0.10904	-0.06936	0.03967
μ [Debye]			6.44734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55921633	Eh
Dispersion correction	-0.01381606	Eh
Final Single Point Energy	-1010.46292562	Eh
Nuclear Repulsion	1099.8975022	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.850984	-1.688907	-0.143336
F	2.183587	-1.966426	-0.323459
F	0.024285	-2.760209	-0.424958
F	0.608323	-1.235770	1.167746
O	0.506054	-0.579184	-1.128207
H	-0.338929	0.004169	-1.002289
H	1.294511	-0.006590	-1.408765
H	-2.696133	1.763092	2.066376
H	2.340387	3.517722	0.426674
H	-2.070692	-2.358599	-0.887841
O	2.516331	0.899548	-1.688499
H	2.461067	1.616541	-1.021359
O	-1.506670	0.909573	-0.946222
H	-1.193984	1.757380	-1.343393
H	3.283285	0.362335	-1.469651
H	-1.747896	1.115282	-0.016681
O	1.802539	2.804977	0.074901
H	1.393825	2.330118	0.863065
O	-1.985682	1.226527	1.708804
H	-2.217475	0.264574	1.891932
O	-2.858004	-1.837339	-0.697273
H	-2.703370	-0.990013	-1.130128
O	-0.254875	3.127956	-1.795108
H	0.460905	3.175506	-1.134814
H	0.184784	3.003793	-2.639030
O	-2.518472	-1.285961	1.949785
H	-2.747788	-1.552581	1.030598
H	-1.693083	-1.742574	2.136118
O	0.752544	1.515509	2.047781
H	-0.223249	1.542391	2.045297
H	0.956863	0.577089	1.944671

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	F3	1.382183
B1	F2	1.373059
B1	F4	1.408245
B1	O5	1.523297
O5	H7	1.014022
O5	H6	1.034482
H8	O19	0.959427
H9	O17	0.959703
H10	O21	0.963270
O11	H12	0.980922
O11	H15	0.961619
O13	H16	0.982116
O13	H14	0.987063
O17	H18	1.006847
O19	H20	1.006289
O21	H22	0.963969
O23	H24	0.974982
O23	H25	0.959646
O26	H28	0.961500
O26	H27	0.984163
O29	H31	0.965924
O29	H30	0.976166

Total SCF energy

	Value	Units
Total Energy	-1010.55914027	Eh
Nuclear Repulsion	1099.29367612	Eh
Electronic Energy	-2109.85281639	Eh
One Electron Energy	-3590.96492062	Eh
Two Electron Energy	1481.11210423	Eh
Potential Energy	-2014.97022106	Eh
Kinetic Energy	1004.41108079	Eh
Virial Ratio	2.00612106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27610	8.88870	0.61260
y	20.89275	-18.40811	2.48464
z	0.08963	-0.05441	0.03522
μ [Debye]			6.50519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55914027	Eh
Dispersion correction	-0.01379793	Eh
Final Single Point Energy	-1010.46296273	Eh
Nuclear Repulsion	1099.29367612	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.850932	-1.691163	-0.143209
F	2.183332	-1.968432	-0.321844
F	0.024623	-2.762756	-0.423190
F	0.607661	-1.235889	1.166623
O	0.506743	-0.581718	-1.128940
H	-0.337734	0.001919	-1.003419
H	1.295280	-0.009104	-1.408779
H	-2.693861	1.764797	2.065561
H	2.339616	3.518156	0.426610
H	-2.070903	-2.359129	-0.888165
O	2.514645	0.899738	-1.687845
H	2.458197	1.617010	-1.020863
O	-1.505110	0.908824	-0.946900
H	-1.192931	1.757940	-1.341433
H	3.281535	0.363252	-1.468392
H	-1.748824	1.112169	-0.017518
O	1.801730	2.805509	0.075318
H	1.394885	2.330026	0.863815
O	-1.983900	1.227392	1.708337
H	-2.217911	0.265811	1.890527
O	-2.857958	-1.837296	-0.697713
H	-2.703150	-0.990037	-1.130325
O	-0.256268	3.130213	-1.794559
H	0.459675	3.177100	-1.134648
H	0.183016	3.007663	-2.638883
O	-2.517839	-1.285131	1.949267
H	-2.748123	-1.550622	1.029980
H	-1.692297	-1.742042	2.134515
O	0.753274	1.515832	2.048806
H	-0.222541	1.542511	2.045939
H	0.958058	0.578123	1.943800

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	F3	1.381842
B1	F2	1.372617
B1	F4	1.407876
B1	O5	1.523483
O5	H7	1.013897
O5	H6	1.034180
H8	O19	0.959405
H9	O17	0.959475
H10	O21	0.963347
O11	H12	0.981086
O11	H15	0.961300
O13	H16	0.982088
O13	H14	0.986970
O17	H18	1.006645
O19	H20	1.006276
O21	H22	0.963829
O23	H24	0.974810
O23	H25	0.959621
O26	H28	0.961563
O26	H27	0.984177
O29	H31	0.965537
O29	H30	0.976184

Total SCF energy

	Value	Units
Total Energy	-1010.55914458	Eh
Nuclear Repulsion	1099.27243817	Eh
Electronic Energy	-2109.83158275	Eh
One Electron Energy	-3590.91753154	Eh
Two Electron Energy	1481.08594879	Eh
Potential Energy	-2014.97462446	Eh
Kinetic Energy	1004.41547988	Eh
Virial Ratio	2.00611666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27719	8.88796	0.61076
y	20.90899	-18.42369	2.48530
z	0.08286	-0.05045	0.03241
μ [Debye]			6.50560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55914458	Eh
Dispersion correction	-0.01379654	Eh
Final Single Point Energy	-1010.46297612	Eh
Nuclear Repulsion	1099.27243817	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.851991	-1.698363	-0.142267
F	2.183614	-1.974114	-0.317681
F	0.027468	-2.770698	-0.417923
F	0.606949	-1.236810	1.163812
O	0.508859	-0.590248	-1.131398
H	-0.333922	-0.005772	-1.006140
H	1.297086	-0.016669	-1.409736
H	-2.688094	1.768324	2.063610
H	2.336755	3.518647	0.427265
H	-2.073784	-2.360640	-0.888422
O	2.509190	0.899577	-1.685074
H	2.448672	1.618001	-1.018831
O	-1.500310	0.905360	-0.948768
H	-1.188723	1.755485	-1.341097
H	3.276538	0.365757	-1.463664
H	-1.744531	1.107170	-0.019339
O	1.800450	2.805826	0.075321
H	1.392676	2.331432	0.863144
O	-1.978690	1.230859	1.705498
H	-2.212809	0.269838	1.889578
O	-2.859329	-1.835805	-0.699287
H	-2.703824	-0.989837	-1.133286
O	-0.261805	3.137804	-1.791180
H	0.455024	3.182291	-1.132690
H	0.175781	3.021683	-2.637261
O	-2.517442	-1.281383	1.946440
H	-2.749432	-1.545656	1.027214
H	-1.691824	-1.739090	2.130260
O	0.755286	1.517042	2.051765
H	-0.220723	1.542367	2.048487
H	0.962299	0.581139	1.943101

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	F3	1.380481
B1	F2	1.371141
B1	F4	1.406741
B1	O5	1.524480
O5	H7	1.013788
O5	H6	1.033238
H8	O19	0.959358
H9	O17	0.958959
H10	O21	0.963486
O11	H12	0.981670
O11	H15	0.960630
O13	H16	0.981942
O13	H14	0.986773
O17	H18	1.005979
O19	H20	1.006111
O21	H22	0.963431
O23	H24	0.974388
O23	H25	0.959593
O26	H28	0.961733
O26	H27	0.984193
O29	H31	0.964664
O29	H30	0.976343

Total SCF energy

	Value	Units
Total Energy	-1010.55911642	Eh
Nuclear Repulsion	1099.19599398	Eh
Electronic Energy	-2109.75511040	Eh
One Electron Energy	-3590.75686899	Eh
Two Electron Energy	1481.00175858	Eh
Potential Energy	-2014.98948311	Eh
Kinetic Energy	1004.43036669	Eh
Virial Ratio	2.00610172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28866	8.89519	0.60653
y	20.96009	-18.47136	2.48873
z	0.06492	-0.03639	0.02853
μ [Debye]			6.51141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55911642	Eh
Dispersion correction	-0.01379232	Eh
Final Single Point Energy	-1010.46298933	Eh
Nuclear Repulsion	1099.19599398	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.852671	-1.702344	-0.140930
F	2.184574	-1.977488	-0.315244
F	0.029281	-2.775570	-0.415819
F	0.605977	-1.238081	1.163970
O	0.508977	-0.596673	-1.133685
H	-0.333369	-0.012387	-1.008728
H	1.296435	-0.020750	-1.410270
H	-2.683986	1.772163	2.061497
H	2.337581	3.518414	0.424856
H	-2.076184	-2.361869	-0.889799
O	2.506701	0.898350	-1.682295
H	2.443427	1.618850	-1.018325
O	-1.498225	0.903740	-0.949239
H	-1.188475	1.753439	-1.343662
H	3.277068	0.368794	-1.459751
H	-1.740191	1.107710	-0.019742
O	1.797744	2.806800	0.074948
H	1.395695	2.331213	0.865091
O	-1.975284	1.232099	1.705704
H	-2.214659	0.272025	1.887505
O	-2.859789	-1.834487	-0.700352
H	-2.702354	-0.989272	-1.135431
O	-0.266717	3.141690	-1.788933
H	0.451071	3.186577	-1.131581
H	0.169940	3.031767	-2.636375
O	-2.516577	-1.279639	1.945166
H	-2.749203	-1.544127	1.026169
H	-1.690813	-1.737211	2.128244
O	0.756718	1.517484	2.053409
H	-0.219312	1.542630	2.048478
H	0.964398	0.581369	1.945969

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	F3	1.380344
B1	F2	1.371151
B1	F4	1.406827
B1	O5	1.525187
O5	H7	1.014040
O5	H6	1.032740
H8	O19	0.959435
H9	O17	0.959299
H10	O21	0.963358
O11	H12	0.981825
O11	H15	0.960948
O13	H16	0.981894
O13	H14	0.986663
O17	H18	1.006058
O19	H20	1.006029
O21	H22	0.963570
O23	H24	0.974344
O23	H25	0.959641
O26	H28	0.961653
O26	H27	0.984187
O29	H31	0.964876
O29	H30	0.976366

Total SCF energy

	Value	Units
Total Energy	-1010.55906282	Eh
Nuclear Repulsion	1098.99655385	Eh
Electronic Energy	-2109.55561667	Eh
One Electron Energy	-3590.36867272	Eh
Two Electron Energy	1480.81305605	Eh
Potential Energy	-2014.98567945	Eh
Kinetic Energy	1004.42661664	Eh
Virial Ratio	2.00610542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29091	8.90091	0.61001
y	20.99780	-18.50013	2.49767
z	0.04510	-0.02542	0.01968
μ [Debye]			6.53537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55906282	Eh
Dispersion correction	-0.0137847	Eh
Final Single Point Energy	-1010.46299172	Eh
Nuclear Repulsion	1098.99655385	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.853156	-1.705036	-0.140053
F	2.185509	-1.980783	-0.313960
F	0.029546	-2.778506	-0.414677
F	0.605973	-1.239110	1.164562
O	0.509370	-0.601158	-1.135626
H	-0.331783	-0.015937	-1.009694
H	1.296827	-0.023827	-1.410451
H	-2.681445	1.774086	2.059824
H	2.338619	3.517157	0.423842
H	-2.077796	-2.362577	-0.891519
O	2.506034	0.897003	-1.680215
H	2.440456	1.618709	-1.017835
O	-1.497286	0.902423	-0.950767
H	-1.189202	1.752601	-1.345241
H	3.278470	0.370581	-1.456198
H	-1.738846	1.107003	-0.021308
O	1.796421	2.806877	0.074046
H	1.391932	2.333001	0.864274
O	-1.972612	1.233492	1.705020
H	-2.211291	0.273453	1.887908
O	-2.860103	-1.833782	-0.701486
H	-2.700574	-0.988436	-1.136056
O	-0.271014	3.144801	-1.787490
H	0.447365	3.188480	-1.130517
H	0.165025	3.040431	-2.635909
O	-2.517039	-1.277511	1.943994
H	-2.749455	-1.542674	1.025152
H	-1.691544	-1.735332	2.127270
O	0.758649	1.517908	2.054566
H	-0.217502	1.542029	2.049246
H	0.967029	0.581292	1.949620

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	F3	1.380612
B1	F2	1.371658
B1	F4	1.407198
B1	O5	1.525746
O5	H7	1.014361
O5	H6	1.032415
H8	O19	0.959464
H9	O17	0.959601
H10	O21	0.963193
O11	H12	0.981788
O11	H15	0.961229
O13	H16	0.981885
O13	H14	0.986574
O17	H18	1.006295
O19	H20	1.006027
O21	H22	0.963800
O23	H24	0.974469
O23	H25	0.959603
O26	H28	0.961578
O26	H27	0.984174
O29	H31	0.965239
O29	H30	0.976463

Total SCF energy

	Value	Units
Total Energy	-1010.55900950	Eh
Nuclear Repulsion	1098.75378078	Eh
Electronic Energy	-2109.31279028	Eh
One Electron Energy	-3589.88710746	Eh
Two Electron Energy	1480.57431718	Eh
Potential Energy	-2014.97926222	Eh
Kinetic Energy	1004.42025272	Eh
Virial Ratio	2.00611174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29367	8.90538	0.61171
y	21.02513	-18.52081	2.50432
z	0.03867	-0.01784	0.02083
μ [Debye]			6.55283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5590095	Eh
Dispersion correction	-0.01377838	Eh
Final Single Point Energy	-1010.46299346	Eh
Nuclear Repulsion	1098.75378078	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF59_orca
B	0.853156	-1.705036	-0.140053
F	2.185509	-1.980783	-0.313960
F	0.029546	-2.778506	-0.414677
F	0.605973	-1.239110	1.164562
O	0.509370	-0.601158	-1.135626
H	-0.331783	-0.015937	-1.009694
H	1.296827	-0.023827	-1.410451
H	-2.681445	1.774086	2.059824
H	2.338619	3.517157	0.423842
H	-2.077796	-2.362577	-0.891519
O	2.506034	0.897003	-1.680215
H	2.440456	1.618709	-1.017835
O	-1.497286	0.902423	-0.950767
H	-1.189202	1.752601	-1.345241
H	3.278470	0.370581	-1.456198
H	-1.738846	1.107003	-0.021308
O	1.796421	2.806877	0.074046
H	1.391932	2.333001	0.864274
O	-1.972612	1.233492	1.705020
H	-2.211291	0.273453	1.887908
O	-2.860103	-1.833782	-0.701486
H	-2.700574	-0.988436	-1.136056
O	-0.271014	3.144801	-1.787490
H	0.447365	3.188480	-1.130517
H	0.165025	3.040431	-2.635909
O	-2.517039	-1.277511	1.943994
H	-2.749455	-1.542674	1.025152
H	-1.691544	-1.735332	2.127270
O	0.758649	1.517908	2.054566
H	-0.217502	1.542029	2.049246
H	0.967029	0.581292	1.949620

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	F3	1.380612
B1	F2	1.371658
B1	F4	1.407198
B1	O5	1.525746
O5	H7	1.014361
O5	H6	1.032415
H8	O19	0.959464
H9	O17	0.959601
H10	O21	0.963193
O11	H12	0.981788
O11	H15	0.961229
O13	H16	0.981885
O13	H14	0.986574
O17	H18	1.006295
O19	H20	1.006027
O21	H22	0.963800
O23	H24	0.974469
O23	H25	0.959603
O26	H28	0.961578
O26	H27	0.984174
O29	H31	0.965239
O29	H30	0.976463

Total SCF energy

	Value	Units
Total Energy	-1010.55902375	Eh
Nuclear Repulsion	1098.75378078	Eh
Electronic Energy	-2109.31280453	Eh
One Electron Energy	-3589.88788933	Eh
Two Electron Energy	1480.57508480	Eh
Potential Energy	-2014.98021030	Eh
Kinetic Energy	1004.42118655	Eh
Virial Ratio	2.00611082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29367	8.90537	0.61171
y	21.02513	-18.52079	2.50434
z	0.03867	-0.01781	0.02086
μ [Debye]			6.55288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55902375	Eh
Dispersion correction	-0.01377838	Eh
Final Single Point Energy	-1010.46300771	Eh
Nuclear Repulsion	1098.75378078	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