/9H2O/9Agua-BF3/gas CONF35

Title:	/9H2O/9Agua-BF3/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498082
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 CONF35_orca
B	-0.794043	-0.895247	1.044417
F	-1.781288	-1.622781	0.368713
F	-1.057002	-0.903213	2.408301
F	0.465371	-1.461771	0.802786
O	-0.807865	0.507591	0.540093
H	-1.395038	0.746329	-0.281708
H	0.126448	1.009880	0.459055
H	0.055262	0.001746	3.658363
H	-0.024652	3.364260	-2.354982
H	0.986094	-1.766587	-1.213567
O	1.357977	1.654316	0.312032
H	1.724809	1.429456	-0.563030
O	1.887120	0.884196	-2.313848
H	1.549120	-0.055041	-2.309256
H	1.959912	1.259347	1.000182
H	2.716864	0.879412	-2.794842
O	-0.224888	2.561403	-2.847418
H	0.577326	2.006443	-2.780268
O	0.703016	0.603544	4.050379
H	0.282014	1.466132	4.025932
O	0.971706	-1.554561	-2.154076
H	0.035302	-1.633093	-2.406598
O	-2.069278	1.136349	-1.532922
H	-1.460406	1.704976	-2.065650
H	-2.224447	0.340763	-2.060149
O	-1.842039	-1.660852	-2.360676
H	-1.959047	-1.820102	-1.410225
H	-2.365901	-2.321173	-2.818220
O	2.710151	0.427083	2.212386
H	2.657545	-0.503367	1.979363
H	2.089871	0.521830	2.967861

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	1.389025
B1	F2	1.400191
B1	O5	1.490801
B1	F4	1.401948
O5	H7	1.063862
O5	H6	1.037846
H8	O19	0.967172
H9	O17	0.962895
H10	O21	0.964219
O11	H12	0.975121
O11	H15	0.995930
O13	H16	0.959090
O13	H14	0.998214
O17	H18	0.977771
O19	H20	0.960155
O21	H22	0.973030
O23	H25	0.966955
O23	H24	0.988868
O26	H27	0.970777
O26	H28	0.959063
O29	H30	0.960627
O29	H31	0.982073

Total SCF energy

	Value	Units
Total Energy	-1010.55674004	Eh
Nuclear Repulsion	1092.08138160	Eh
Electronic Energy	-2102.63812164	Eh
One Electron Energy	-3576.69134048	Eh
Two Electron Energy	1474.05321884	Eh
Potential Energy	-2014.97940870	Eh
Kinetic Energy	1004.42266866	Eh
Virial Ratio	2.00610706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15201	-7.86614	0.28587
y	11.00113	-10.98741	0.01372
z	-12.85932	11.20527	-1.65406
μ [Debye]			4.26676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55674004	Eh
Dispersion correction	-0.01339379	Eh
Final Single Point Energy	-1010.45930488	Eh
Nuclear Repulsion	1092.0813816	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.794180	-0.895017	1.043584
F	-1.783052	-1.621442	0.368434
F	-1.055727	-0.903556	2.407613
F	0.464322	-1.462622	0.799692
O	-0.807528	0.508246	0.540298
H	-1.394636	0.746363	-0.281425
H	0.126661	1.010217	0.459860
H	0.054696	0.004690	3.659105
H	-0.026502	3.361253	-2.358232
H	0.987552	-1.768818	-1.216202
O	1.358539	1.654233	0.313424
H	1.725705	1.429133	-0.561178
O	1.886895	0.884824	-2.312669
H	1.549926	-0.054783	-2.308804
H	1.960237	1.258886	1.001288
H	2.717496	0.881346	-2.792337
O	-0.226094	2.560315	-2.848151
H	0.576346	2.007112	-2.781321
O	0.702929	0.605044	4.051959
H	0.285105	1.468194	4.025402
O	0.972512	-1.554575	-2.156148
H	0.035851	-1.632437	-2.408033
O	-2.070017	1.135210	-1.532506
H	-1.462161	1.703228	-2.066414
H	-2.225004	0.338889	-2.057921
O	-1.841790	-1.659715	-2.360454
H	-1.958171	-1.821204	-1.410326
H	-2.367207	-2.317623	-2.819741
O	2.710661	0.425329	2.214014
H	2.656497	-0.504944	1.980629
H	2.090172	0.521441	2.969030

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	1.388904
B1	F2	1.400496
B1	O5	1.490846
B1	F4	1.401958
O5	H7	1.063557
O5	H6	1.037605
H8	O19	0.966936
H9	O17	0.959875
H10	O21	0.964170
O11	H12	0.974890
O11	H15	0.995739
O13	H16	0.959162
O13	H14	0.998211
O17	H18	0.976939
O19	H20	0.959328
O21	H22	0.973058
O23	H25	0.966545
O23	H24	0.988530
O26	H27	0.970756
O26	H28	0.959088
O29	H30	0.960630
O29	H31	0.981984

Total SCF energy

	Value	Units
Total Energy	-1010.55673223	Eh
Nuclear Repulsion	1092.05357221	Eh
Electronic Energy	-2102.61030444	Eh
One Electron Energy	-3576.62946019	Eh
Two Electron Energy	1474.01915575	Eh
Potential Energy	-2014.99090216	Eh
Kinetic Energy	1004.43416994	Eh
Virial Ratio	2.00609553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15645	-7.86978	0.28667
y	11.00042	-10.98580	0.01462
z	-12.85243	11.19613	-1.65629
μ [Debye]			4.27272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55673223	Eh
Dispersion correction	-0.01339162	Eh
Final Single Point Energy	-1010.4593307	Eh
Nuclear Repulsion	1092.05357221	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.794780	-0.894463	1.042015
F	-1.787099	-1.618145	0.367915
F	-1.052774	-0.904513	2.406467
F	0.461950	-1.463769	0.793173
O	-0.807461	0.509807	0.541225
H	-1.394561	0.747301	-0.280313
H	0.126593	1.011238	0.461963
H	0.053828	0.010516	3.661807
H	-0.031059	3.357976	-2.365270
H	0.990520	-1.772096	-1.222245
O	1.359688	1.654392	0.317330
H	1.726512	1.430036	-0.557472
O	1.888487	0.886187	-2.309014
H	1.551011	-0.053242	-2.308540
H	1.961456	1.257443	1.003679
H	2.719964	0.884218	-2.787173
O	-0.229239	2.556963	-2.852042
H	0.573075	2.005210	-2.783331
O	0.703464	0.609317	4.054175
H	0.290141	1.473984	4.024763
O	0.974996	-1.554643	-2.161383
H	0.037957	-1.630660	-2.412418
O	-2.072375	1.132352	-1.531679
H	-1.466200	1.700204	-2.066751
H	-2.225066	0.333958	-2.054270
O	-1.840282	-1.658536	-2.360286
H	-1.958033	-1.821646	-1.410586
H	-2.369773	-2.311226	-2.822363
O	2.711548	0.420532	2.217161
H	2.655193	-0.509432	1.983139
H	2.092417	0.517820	2.972898

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	1.388665
B1	F2	1.401008
B1	O5	1.490948
B1	F4	1.401928
O5	H7	1.063096
O5	H6	1.037311
H8	O19	0.966717
H9	O17	0.958042
H10	O21	0.964109
O11	H12	0.974769
O11	H15	0.995373
O13	H16	0.959163
O13	H14	0.998207
O17	H18	0.976146
O19	H20	0.958827
O21	H22	0.973057
O23	H25	0.966359
O23	H24	0.988031
O26	H27	0.970773
O26	H28	0.959104
O29	H30	0.960612
O29	H31	0.981798

Total SCF energy

	Value	Units
Total Energy	-1010.55669065	Eh
Nuclear Repulsion	1091.87877862	Eh
Electronic Energy	-2102.43546927	Eh
One Electron Energy	-3576.27803970	Eh
Two Electron Energy	1473.84257042	Eh
Potential Energy	-2014.99705913	Eh
Kinetic Energy	1004.44036848	Eh
Virial Ratio	2.00608928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.16309	-7.87851	0.28459
y	11.00015	-10.98145	0.01869
z	-12.83519	11.17856	-1.65663
μ [Debye]			4.27277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55669065	Eh
Dispersion correction	-0.01338419	Eh
Final Single Point Energy	-1010.45934753	Eh
Nuclear Repulsion	1091.87877862	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.795763	-0.893813	1.040819
F	-1.791353	-1.614587	0.367687
F	-1.050117	-0.905650	2.405730
F	0.459330	-1.464434	0.787168
O	-0.807962	0.511475	0.542477
H	-1.394814	0.748412	-0.279188
H	0.126216	1.012219	0.464452
H	0.053705	0.015881	3.664454
H	-0.036680	3.357130	-2.373566
H	0.993015	-1.774772	-1.228514
O	1.360799	1.654361	0.321223
H	1.727402	1.430111	-0.553744
O	1.889757	0.887520	-2.305671
H	1.555199	-0.052852	-2.306989
H	1.962069	1.256105	1.006888
H	2.722518	0.888448	-2.781598
O	-0.232552	2.553116	-2.856426
H	0.571081	2.004052	-2.785043
O	0.704593	0.613165	4.056786
H	0.295509	1.479744	4.023794
O	0.976834	-1.554473	-2.166950
H	0.039509	-1.629384	-2.417016
O	-2.074771	1.129775	-1.531066
H	-1.470031	1.696765	-2.068048
H	-2.225422	0.328918	-2.050684
O	-1.839908	-1.656586	-2.360021
H	-1.955984	-1.823305	-1.410691
H	-2.372169	-2.305440	-2.824278
O	2.712953	0.414805	2.219637
H	2.652790	-0.514933	1.985721
H	2.094403	0.515177	2.975338

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	1.388459
B1	F2	1.401364
B1	O5	1.491083
B1	F4	1.401858
O5	H7	1.062789
O5	H6	1.037144
H8	O19	0.966606
H9	O17	0.958101
H10	O21	0.964083
O11	H12	0.974809
O11	H15	0.995123
O13	H16	0.959165
O13	H14	0.998113
O17	H18	0.975906
O19	H20	0.958852
O21	H22	0.972997
O23	H25	0.966473
O23	H24	0.987693
O26	H27	0.970822
O26	H28	0.959087
O29	H30	0.960598
O29	H31	0.981714

Total SCF energy

	Value	Units
Total Energy	-1010.55666019	Eh
Nuclear Repulsion	1091.65938981	Eh
Electronic Energy	-2102.21605000	Eh
One Electron Energy	-3575.84239935	Eh
Two Electron Energy	1473.62634935	Eh
Potential Energy	-2014.99688016	Eh
Kinetic Energy	1004.44021998	Eh
Virial Ratio	2.00608940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17603	-7.88910	0.28694
y	10.99921	-10.97635	0.02286
z	-12.82015	11.16299	-1.65716
μ [Debye]			4.27524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55666019	Eh
Dispersion correction	-0.0133757	Eh
Final Single Point Energy	-1010.45936063	Eh
Nuclear Repulsion	1091.65938981	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.797497	-0.892531	1.039297
F	-1.797509	-1.609427	0.367807
F	-1.046071	-0.907247	2.404970
F	0.455501	-1.464236	0.778479
O	-0.809721	0.514346	0.544672
H	-1.395780	0.750204	-0.277740
H	0.124640	1.014196	0.468697
H	0.054411	0.023884	3.669204
H	-0.046098	3.356655	-2.388288
H	0.996839	-1.777326	-1.237710
O	1.362390	1.653990	0.328488
H	1.727351	1.432195	-0.547941
O	1.892983	0.890512	-2.298685
H	1.557101	-0.049249	-2.306855
H	1.963449	1.251293	1.011213
H	2.726712	0.893415	-2.772826
O	-0.237462	2.546649	-2.864857
H	0.568522	2.001718	-2.787186
O	0.707140	0.619793	4.060354
H	0.302958	1.488733	4.022404
O	0.981148	-1.553899	-2.175354
H	0.043761	-1.627485	-2.425217
O	-2.078294	1.126030	-1.530550
H	-1.475033	1.691108	-2.070594
H	-2.225651	0.321116	-2.045569
O	-1.837855	-1.655202	-2.359662
H	-1.955092	-1.823030	-1.410614
H	-2.375307	-2.298348	-2.825822
O	2.715030	0.404714	2.223391
H	2.649359	-0.524656	1.989471
H	2.098330	0.508820	2.979881

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	1.388189
B1	F2	1.401736
B1	O5	1.491344
B1	F4	1.401741
O5	H7	1.062381
O5	H6	1.037042
H8	O19	0.966520
H9	O17	0.959087
H10	O21	0.964024
O11	H12	0.974945
O11	H15	0.994761
O13	H16	0.959126
O13	H14	0.998015
O17	H18	0.976009
O19	H20	0.959093
O21	H22	0.972903
O23	H25	0.966874
O23	H24	0.987362
O26	H27	0.970877
O26	H28	0.959060
O29	H30	0.960604
O29	H31	0.981547

Total SCF energy

	Value	Units
Total Energy	-1010.55660589	Eh
Nuclear Repulsion	1091.29032096	Eh
Electronic Energy	-2101.84692685	Eh
One Electron Energy	-3575.10987975	Eh
Two Electron Energy	1473.26295290	Eh
Potential Energy	-2014.99239991	Eh
Kinetic Energy	1004.43579403	Eh
Virial Ratio	2.00609378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18727	-7.90516	0.28211
y	10.99636	-10.96581	0.03055
z	-12.80337	11.14234	-1.66104
μ [Debye]			4.28318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55660589	Eh
Dispersion correction	-0.0133625	Eh
Final Single Point Energy	-1010.45937274	Eh
Nuclear Repulsion	1091.29032096	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.800069	-0.890381	1.037921
F	-1.804951	-1.603104	0.368986
F	-1.040971	-0.908835	2.404650
F	0.450812	-1.462299	0.768066
O	-0.813377	0.518578	0.547978
H	-1.397733	0.753600	-0.275957
H	0.121507	1.016803	0.474742
H	0.056348	0.032781	3.676020
H	-0.059719	3.356902	-2.412144
H	1.001003	-1.778659	-1.248391
O	1.363767	1.652624	0.337858
H	1.726479	1.433086	-0.540244
O	1.895292	0.896036	-2.290580
H	1.563788	-0.044959	-2.304037
H	1.964121	1.244302	1.017416
H	2.731827	0.903522	-2.759855
O	-0.243680	2.537600	-2.878002
H	0.566263	1.999530	-2.789659
O	0.711702	0.627426	4.064487
H	0.312986	1.498885	4.019206
O	0.985964	-1.551822	-2.185196
H	0.048670	-1.624207	-2.434924
O	-2.081528	1.121588	-1.530911
H	-1.479919	1.685211	-2.074000
H	-2.224165	0.312536	-2.041572
O	-1.836601	-1.653896	-2.358402
H	-1.951682	-1.824561	-1.409529
H	-2.379665	-2.291680	-2.825273
O	2.717183	0.389503	2.226329
H	2.642287	-0.539385	1.993111
H	2.104453	0.499718	2.985016

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	1.387920
B1	F2	1.401869
B1	O5	1.491773
B1	F4	1.401647
O5	H7	1.061885
O5	H6	1.037100
H8	O19	0.966436
H9	O17	0.960271
H10	O21	0.963994
O11	H12	0.975100
O11	H15	0.994460
O13	H16	0.959201
O13	H14	0.997771
O17	H18	0.976387
O19	H20	0.959409
O21	H22	0.972689
O23	H25	0.967308
O23	H24	0.987193
O26	H27	0.970943
O26	H28	0.958987
O29	H30	0.960642
O29	H31	0.981423

Total SCF energy

	Value	Units
Total Energy	-1010.55655108	Eh
Nuclear Repulsion	1090.91158188	Eh
Electronic Energy	-2101.46813295	Eh
One Electron Energy	-3574.36134119	Eh
Two Electron Energy	1472.89320823	Eh
Potential Energy	-2014.98689325	Eh
Kinetic Energy	1004.43034218	Eh
Virial Ratio	2.00609919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.20769	-7.92466	0.28304
y	10.98850	-10.94730	0.04120
z	-12.78252	11.12148	-1.66104
μ [Debye]			4.28417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55655108	Eh
Dispersion correction	-0.01334815	Eh
Final Single Point Energy	-1010.45937249	Eh
Nuclear Repulsion	1090.91158188	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.800147	-0.889842	1.038868
F	-1.803320	-1.604333	0.370157
F	-1.041677	-0.907833	2.405509
F	0.451774	-1.460157	0.770246
O	-0.814821	0.518828	0.548095
H	-1.397973	0.753499	-0.277044
H	0.120252	1.016832	0.475062
H	0.058011	0.030296	3.676066
H	-0.058565	3.357615	-2.414960
H	1.000481	-1.775892	-1.245560
O	1.362800	1.651931	0.338211
H	1.725300	1.433084	-0.540117
O	1.893895	0.898095	-2.290606
H	1.562243	-0.042783	-2.303964
H	1.962986	1.242712	1.017610
H	2.730779	0.904996	-2.759226
O	-0.242736	2.538076	-2.879678
H	0.567084	1.999851	-2.790726
O	0.712905	0.625556	4.064399
H	0.313013	1.496353	4.018021
O	0.986007	-1.550082	-2.182633
H	0.049165	-1.624462	-2.433317
O	-2.079327	1.123052	-1.532212
H	-1.476996	1.685770	-2.075871
H	-2.224024	0.314891	-2.043430
O	-1.836823	-1.655458	-2.357664
H	-1.951218	-1.824566	-1.408477
H	-2.379050	-2.295431	-2.822333
O	2.716768	0.387580	2.224309
H	2.639279	-0.541122	1.991337
H	2.104328	0.499399	2.983032

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	1.387937
B1	F2	1.401438
B1	O5	1.491786
B1	F4	1.401686
O5	H7	1.061934
O5	H6	1.037300
H8	O19	0.966449
H9	O17	0.959961
H10	O21	0.964005
O11	H12	0.975069
O11	H15	0.994619
O13	H16	0.959180
O13	H14	0.997709
O17	H18	0.976426
O19	H20	0.959350
O21	H22	0.972650
O23	H25	0.967164
O23	H24	0.987431
O26	H27	0.970896
O26	H28	0.958902
O29	H30	0.960608
O29	H31	0.981451

Total SCF energy

	Value	Units
Total Energy	-1010.55658745	Eh
Nuclear Repulsion	1091.05285194	Eh
Electronic Energy	-2101.60943938	Eh
One Electron Energy	-3574.63786026	Eh
Two Electron Energy	1473.02842088	Eh
Potential Energy	-2014.98924390	Eh
Kinetic Energy	1004.43265646	Eh
Virial Ratio	2.00609691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.20246	-7.92135	0.28111
y	10.98180	-10.94211	0.03969
z	-12.79455	11.13047	-1.66408
μ [Debye]			4.29087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55658745	Eh
Dispersion correction	-0.01335332	Eh
Final Single Point Energy	-1010.45937478	Eh
Nuclear Repulsion	1091.05285194	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF35_orca
B	-0.800147	-0.889842	1.038868
F	-1.803320	-1.604333	0.370157
F	-1.041677	-0.907833	2.405509
F	0.451774	-1.460157	0.770246
O	-0.814821	0.518828	0.548095
H	-1.397973	0.753499	-0.277044
H	0.120252	1.016832	0.475062
H	0.058011	0.030296	3.676066
H	-0.058565	3.357615	-2.414960
H	1.000481	-1.775892	-1.245560
O	1.362800	1.651931	0.338211
H	1.725300	1.433084	-0.540117
O	1.893895	0.898095	-2.290606
H	1.562243	-0.042783	-2.303964
H	1.962986	1.242712	1.017610
H	2.730779	0.904996	-2.759226
O	-0.242736	2.538076	-2.879678
H	0.567084	1.999851	-2.790726
O	0.712905	0.625556	4.064399
H	0.313013	1.496353	4.018021
O	0.986007	-1.550082	-2.182633
H	0.049165	-1.624462	-2.433317
O	-2.079327	1.123052	-1.532212
H	-1.476996	1.685770	-2.075871
H	-2.224024	0.314891	-2.043430
O	-1.836823	-1.655458	-2.357664
H	-1.951218	-1.824566	-1.408477
H	-2.379050	-2.295431	-2.822333
O	2.716768	0.387580	2.224309
H	2.639279	-0.541122	1.991337
H	2.104328	0.499399	2.983032

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	1.387937
B1	F2	1.401438
B1	O5	1.491786
B1	F4	1.401686
O5	H7	1.061934
O5	H6	1.037300
H8	O19	0.966449
H9	O17	0.959961
H10	O21	0.964005
O11	H12	0.975069
O11	H15	0.994619
O13	H16	0.959180
O13	H14	0.997709
O17	H18	0.976426
O19	H20	0.959350
O21	H22	0.972650
O23	H25	0.967164
O23	H24	0.987431
O26	H27	0.970896
O26	H28	0.958902
O29	H30	0.960608
O29	H31	0.981451

Total SCF energy

	Value	Units
Total Energy	-1010.55659052	Eh
Nuclear Repulsion	1091.05285194	Eh
Electronic Energy	-2101.60944246	Eh
One Electron Energy	-3574.63812057	Eh
Two Electron Energy	1473.02867811	Eh
Potential Energy	-2014.98947172	Eh
Kinetic Energy	1004.43288120	Eh
Virial Ratio	2.00609668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.20246	-7.92133	0.28113
y	10.98180	-10.94207	0.03973
z	-12.79455	11.13050	-1.66406
μ [Debye]			4.29082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55659052	Eh
Dispersion correction	-0.01335332	Eh
Final Single Point Energy	-1010.45937785	Eh
Nuclear Repulsion	1091.05285194	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