/9H2O/7H2O-OH-H3O-BF3/gas CONF40

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497724
Program:	Orca 5.0.4 - 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/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.559711	-1.841838	-0.248871
F	0.264189	-0.804376	0.683720
F	0.890183	-2.991869	0.435986
F	-0.578834	-2.065214	-1.040080
O	1.680197	-1.332775	-1.043342
H	1.996603	-1.994624	-1.663674
H	1.949879	1.699368	-1.038380
H	2.937424	-0.828870	0.202766
O	1.492135	1.345224	-1.820403
H	0.071387	1.765763	-1.588834
O	-1.678370	0.017280	2.245306
H	-1.022534	-0.446823	1.689307
H	1.547803	0.375354	-1.709490
H	-1.672343	-0.428854	3.095223
O	3.383950	-0.437057	0.978353
H	3.091563	-0.983366	1.712730
O	-2.375262	0.100445	-1.569276
H	-3.031337	0.051128	-0.830487
H	-1.858575	-0.717979	-1.527562
O	-3.905781	0.069917	0.613776
H	-3.216057	0.024474	1.302475
H	-4.380480	0.889196	0.765581
O	-0.411791	2.449009	1.221823
H	0.552102	2.298680	1.256642
H	-0.819915	1.765019	1.772059
O	-0.872082	2.029577	-1.264507
H	-1.528166	1.207058	-1.404040
H	-0.772567	2.232998	-0.270955
O	2.319518	1.983276	0.842009
H	2.716283	1.087789	1.000987
H	2.995427	2.626328	1.063792

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	O5	1.464861
B1	F3	1.378699
B1	F2	1.425969
B1	F4	1.404348
O5	H6	0.960713
H7	O9	0.972886
H8	O15	0.976953
O9	H13	0.977777
H10	O26	1.031949
O11	H14	0.959912
O11	H12	0.977061
O15	H16	0.960861
O17	H19	0.968774
O17	H18	0.989280
O20	H22	0.958959
O20	H21	0.975751
O23	H25	0.968074
O23	H24	0.976166
O26	H28	1.019033
O26	H27	1.061345
O29	H30	0.992267
O29	H31	0.958935

Total SCF energy

	Value	Units
Total Energy	-1010.56217493	Eh
Nuclear Repulsion	1102.62049511	Eh
Electronic Energy	-2113.18267004	Eh
One Electron Energy	-3598.00430457	Eh
Two Electron Energy	1484.82163453	Eh
Potential Energy	-2014.99042926	Eh
Kinetic Energy	1004.42825434	Eh
Virial Ratio	2.00610688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00295	2.40458	0.40163
y	18.11079	-17.23213	0.87866
z	3.36045	-1.65042	1.71004
μ [Debye]			4.99227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56217493	Eh
Dispersion correction	-0.01351984	Eh
Final Single Point Energy	-1010.46291813	Eh
Nuclear Repulsion	1102.62049511	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.559305	-1.841693	-0.251755
F	0.260623	-0.802152	0.678362
F	0.887723	-2.990869	0.437182
F	-0.578203	-2.066098	-1.044815
O	1.681641	-1.333723	-1.044938
H	1.995159	-1.994103	-1.668115
H	1.950008	1.698631	-1.035660
H	2.938006	-0.831593	0.202525
O	1.492210	1.345561	-1.818120
H	0.070770	1.761857	-1.587258
O	-1.678646	0.021253	2.247457
H	-1.024137	-0.443288	1.689741
H	1.549342	0.375601	-1.709117
H	-1.671449	-0.424149	3.097222
O	3.383620	-0.437145	0.977252
H	3.096971	-0.985529	1.711494
O	-2.373578	0.097643	-1.567819
H	-3.030811	0.046734	-0.830583
H	-1.854656	-0.719577	-1.525673
O	-3.907723	0.068374	0.613955
H	-3.217343	0.024698	1.301717
H	-4.382415	0.887974	0.763360
O	-0.412216	2.451518	1.222416
H	0.552035	2.301914	1.257079
H	-0.818751	1.765825	1.771597
O	-0.872271	2.028817	-1.263566
H	-1.529731	1.208018	-1.402450
H	-0.773002	2.232372	-0.269815
O	2.319360	1.983709	0.844377
H	2.715762	1.087780	1.001911
H	2.996649	2.625885	1.064664

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	O5	1.465200
B1	F3	1.379528
B1	F2	1.426525
B1	F4	1.404716
O5	H6	0.960596
H7	O9	0.972873
H8	O15	0.976915
O9	H13	0.977736
H10	O26	1.032168
O11	H14	0.959445
O11	H12	0.977357
O15	H16	0.960210
O17	H19	0.968971
O17	H18	0.988971
O20	H22	0.958853
O20	H21	0.975474
O23	H25	0.968011
O23	H24	0.976403
O26	H28	1.019230
O26	H27	1.060780
O29	H30	0.992290
O29	H31	0.958977

Total SCF energy

	Value	Units
Total Energy	-1010.56217341	Eh
Nuclear Repulsion	1102.52299579	Eh
Electronic Energy	-2113.08516920	Eh
One Electron Energy	-3597.80920666	Eh
Two Electron Energy	1484.72403746	Eh
Potential Energy	-2014.98710056	Eh
Kinetic Energy	1004.42492715	Eh
Virial Ratio	2.00611021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98607	2.39860	0.41253
y	18.10163	-17.22771	0.87392
z	3.37986	-1.67368	1.70618
μ [Debye]			4.98410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56217341	Eh
Dispersion correction	-0.01351919	Eh
Final Single Point Energy	-1010.46294367	Eh
Nuclear Repulsion	1102.52299579	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.556131	-1.840996	-0.263848
F	0.242676	-0.790947	0.652259
F	0.879753	-2.982723	0.444856
F	-0.574608	-2.075867	-1.066098
O	1.685627	-1.339103	-1.051985
H	1.986838	-1.993554	-1.687383
H	1.947621	1.696567	-1.025328
H	2.939626	-0.836592	0.198132
O	1.491449	1.345317	-1.809638
H	0.073730	1.763618	-1.580423
O	-1.678527	0.038960	2.253245
H	-1.029691	-0.430396	1.692607
H	1.550297	0.375358	-1.703632
H	-1.667461	-0.399592	3.105441
O	3.385918	-0.439267	0.970889
H	3.118423	-0.996604	1.704055
O	-2.363209	0.083271	-1.560878
H	-3.026603	0.030913	-0.830971
H	-1.838546	-0.730854	-1.514155
O	-3.915480	0.060196	0.614941
H	-3.226669	0.026879	1.303378
H	-4.394005	0.879474	0.752102
O	-0.413985	2.461542	1.224785
H	0.551060	2.312917	1.260047
H	-0.816577	1.773639	1.774227
O	-0.872355	2.026834	-1.259195
H	-1.524432	1.205511	-1.401446
H	-0.776893	2.230192	-0.264288
O	2.319498	1.982896	0.853251
H	2.713084	1.085186	1.007620
H	3.001517	2.621508	1.070034

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	O5	1.465885
B1	F3	1.382220
B1	F2	1.428324
B1	F4	1.406179
O5	H6	0.960606
H7	O9	0.972940
H8	O15	0.976830
O9	H13	0.977507
H10	O26	1.033222
O11	H14	0.958482
O11	H12	0.977547
O15	H16	0.959015
O17	H19	0.969667
O17	H18	0.987723
O20	H22	0.958653
O20	H21	0.974431
O23	H25	0.968079
O23	H24	0.977059
O26	H28	1.019955
O26	H27	1.058306
O29	H30	0.992282
O29	H31	0.959151

Total SCF energy

	Value	Units
Total Energy	-1010.56216133	Eh
Nuclear Repulsion	1102.25481845	Eh
Electronic Energy	-2112.81697978	Eh
One Electron Energy	-3597.28741556	Eh
Two Electron Energy	1484.47043577	Eh
Potential Energy	-2014.97360873	Eh
Kinetic Energy	1004.41144740	Eh
Virial Ratio	2.00612370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92552	2.36619	0.44067
y	18.08177	-17.20682	0.87494
z	3.47923	-1.77309	1.70614
μ [Debye]			5.00072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56216133	Eh
Dispersion correction	-0.01351751	Eh
Final Single Point Energy	-1010.4629926	Eh
Nuclear Repulsion	1102.25481845	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.554018	-1.840659	-0.265983
F	0.234575	-0.787263	0.643680
F	0.880153	-2.977101	0.449628
F	-0.573276	-2.084179	-1.070876
O	1.683418	-1.339368	-1.053978
H	1.981640	-1.991668	-1.693120
H	1.947877	1.697584	-1.021043
H	2.940109	-0.837439	0.194002
O	1.492456	1.347453	-1.806359
H	0.073554	1.758579	-1.578889
O	-1.677848	0.045466	2.254358
H	-1.032980	-0.426773	1.692402
H	1.552243	0.377171	-1.702623
H	-1.664368	-0.390920	3.108004
O	3.387004	-0.441115	0.966855
H	3.125491	-1.002765	1.699499
O	-2.358406	0.078094	-1.559199
H	-3.023444	0.022908	-0.831446
H	-1.831371	-0.734573	-1.512434
O	-3.918087	0.056455	0.614853
H	-3.230791	0.029523	1.304968
H	-4.399495	0.875060	0.746406
O	-0.414141	2.464757	1.225018
H	0.550205	2.313671	1.262385
H	-0.819667	1.778026	1.774119
O	-0.871633	2.026490	-1.258169
H	-1.524626	1.205648	-1.392879
H	-0.773994	2.237433	-0.264897
O	2.319688	1.981236	0.856674
H	2.713185	1.083402	1.009447
H	3.002701	2.619170	1.072189

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	O5	1.465528
B1	F3	1.382014
B1	F2	1.427996
B1	F4	1.406395
O5	H6	0.960695
H7	O9	0.972996
H8	O15	0.976775
O9	H13	0.977641
H10	O26	1.033449
O11	H14	0.958815
O11	H12	0.977067
O15	H16	0.959483
O17	H19	0.969732
O17	H18	0.987393
O20	H22	0.958736
O20	H21	0.974351
O23	H25	0.968278
O23	H24	0.976825
O26	H28	1.020108
O26	H27	1.057510
O29	H30	0.992112
O29	H31	0.959121

Total SCF energy

	Value	Units
Total Energy	-1010.56218617	Eh
Nuclear Repulsion	1102.28971945	Eh
Electronic Energy	-2112.85190562	Eh
One Electron Energy	-3597.36435175	Eh
Two Electron Energy	1484.51244613	Eh
Potential Energy	-2014.97207721	Eh
Kinetic Energy	1004.40989104	Eh
Virial Ratio	2.00612528

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90848	2.35199	0.44351
y	18.08024	-17.20238	0.87786
z	3.50078	-1.79293	1.70785
μ [Debye]			5.00940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56218617	Eh
Dispersion correction	-0.01351867	Eh
Final Single Point Energy	-1010.46301262	Eh
Nuclear Repulsion	1102.28971945	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.550898	-1.840899	-0.265984
F	0.223077	-0.784706	0.635301
F	0.883382	-2.969102	0.457446
F	-0.571898	-2.098851	-1.072554
O	1.677345	-1.337587	-1.055670
H	1.973293	-1.986904	-1.698878
H	1.949413	1.699384	-1.015884
H	2.940138	-0.838600	0.187045
O	1.494182	1.352017	-1.802650
H	0.075919	1.761996	-1.576535
O	-1.677126	0.054514	2.255634
H	-1.038304	-0.421323	1.690939
H	1.551163	0.381085	-1.701340
H	-1.658930	-0.380347	3.110689
O	3.388373	-0.444407	0.960116
H	3.133593	-1.011740	1.691761
O	-2.351557	0.071956	-1.557857
H	-3.017054	0.015762	-0.831118
H	-1.824866	-0.740769	-1.511538
O	-3.920903	0.050981	0.614281
H	-3.236110	0.032720	1.307272
H	-4.406927	0.868024	0.739329
O	-0.414032	2.469462	1.225589
H	0.549047	2.314588	1.265125
H	-0.824533	1.785152	1.774632
O	-0.870565	2.026871	-1.256149
H	-1.517913	1.202435	-1.390050
H	-0.773283	2.238778	-0.263144
O	2.320356	1.978203	0.860567
H	2.713883	1.080229	1.010764
H	3.004105	2.615407	1.075445

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	O5	1.464858
B1	F3	1.380847
B1	F2	1.426648
B1	F4	1.406330
O5	H6	0.960684
H7	O9	0.973088
H8	O15	0.976699
O9	H13	0.977865
H10	O26	1.033749
O11	H14	0.959455
O11	H12	0.976419
O15	H16	0.960252
O17	H19	0.969572
O17	H18	0.987012
O20	H21	0.974429
O20	H22	0.958862
O23	H25	0.968628
O23	H24	0.976253
O26	H28	1.020013
O26	H27	1.056733
O29	H30	0.991857
O29	H31	0.959017

Total SCF energy

	Value	Units
Total Energy	-1010.56221109	Eh
Nuclear Repulsion	1102.37456269	Eh
Electronic Energy	-2112.93677378	Eh
One Electron Energy	-3597.53847860	Eh
Two Electron Energy	1484.60170483	Eh
Potential Energy	-2014.97722934	Eh
Kinetic Energy	1004.41501826	Eh
Virial Ratio	2.00612017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88784	2.33240	0.44456
y	18.08825	-17.20632	0.88192
z	3.50044	-1.79504	1.70540
μ [Debye]			5.00922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56221109	Eh
Dispersion correction	-0.01352041	Eh
Final Single Point Energy	-1010.46302633	Eh
Nuclear Repulsion	1102.37456269	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.546979	-1.842798	-0.263110
F	0.207375	-0.785435	0.629192
F	0.888722	-2.961090	0.468654
F	-0.570482	-2.119443	-1.070467
O	1.668043	-1.333418	-1.056428
H	1.962121	-1.978904	-1.704195
H	1.949625	1.704897	-1.010956
H	2.937342	-0.838154	0.177742
O	1.496715	1.358806	-1.799804
H	0.080201	1.771489	-1.574584
O	-1.678865	0.066292	2.256818
H	-1.043281	-0.411990	1.691116
H	1.548499	0.387698	-1.697390
H	-1.653482	-0.365346	3.113672
O	3.391885	-0.450203	0.950352
H	3.140138	-1.021311	1.679972
O	-2.341748	0.065382	-1.557195
H	-3.009071	0.009134	-0.832536
H	-1.819842	-0.750201	-1.512638
O	-3.922027	0.043414	0.611125
H	-3.243171	0.031399	1.309757
H	-4.414444	0.857283	0.731637
O	-0.414242	2.472791	1.226725
H	0.548205	2.317426	1.267905
H	-0.827543	1.790271	1.776202
O	-0.868835	2.028815	-1.254164
H	-1.507695	1.198611	-1.387531
H	-0.772163	2.242058	-0.261304
O	2.322994	1.973290	0.862954
H	2.715089	1.074414	1.010736
H	3.007103	2.609177	1.080322

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	O5	1.464789
B1	F3	1.379436
B1	F2	1.424623
B1	F4	1.406086
O5	H6	0.960592
H7	O9	0.973236
H8	O15	0.976750
O9	H13	0.977866
H10	O26	1.034193
O11	H14	0.959768
O11	H12	0.976084
O15	H16	0.960149
O17	H19	0.969302
O17	H18	0.986719
O20	H21	0.974206
O20	H22	0.958843
O23	H25	0.968801
O23	H24	0.975776
O26	H28	1.020093
O26	H27	1.056015
O29	H30	0.991744
O29	H31	0.958961

Total SCF energy

	Value	Units
Total Energy	-1010.56220635	Eh
Nuclear Repulsion	1102.39820520	Eh
Electronic Energy	-2112.96041156	Eh
One Electron Energy	-3597.58392384	Eh
Two Electron Energy	1484.62351228	Eh
Potential Energy	-2014.98621824	Eh
Kinetic Energy	1004.42401188	Eh
Virial Ratio	2.00611116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86699	2.30201	0.43503
y	18.12574	-17.22891	0.89683
z	3.47921	-1.77362	1.70558
μ [Debye]			5.02130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56220635	Eh
Dispersion correction	-0.01352017	Eh
Final Single Point Energy	-1010.46301169	Eh
Nuclear Repulsion	1102.3982052	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.546823	-1.843536	-0.261513
F	0.207657	-0.788709	0.634420
F	0.888900	-2.963964	0.467413
F	-0.570575	-2.117253	-1.069280
O	1.668329	-1.331849	-1.053943
H	1.962910	-1.977102	-1.701807
H	1.951229	1.705547	-1.012104
H	2.936825	-0.839293	0.177884
O	1.496498	1.359535	-1.799989
H	0.079357	1.771928	-1.575059
O	-1.679380	0.066788	2.257635
H	-1.043710	-0.412018	1.691602
H	1.548337	0.388554	-1.697099
H	-1.654279	-0.364995	3.114003
O	3.390815	-0.450200	0.950342
H	3.137866	-1.020760	1.679785
O	-2.343015	0.067140	-1.558271
H	-3.009722	0.010964	-0.832890
H	-1.821603	-0.748819	-1.514440
O	-3.920315	0.042599	0.610215
H	-3.240732	0.029684	1.307926
H	-4.413164	0.855847	0.732447
O	-0.413425	2.471965	1.226770
H	0.548930	2.314830	1.267769
H	-0.827488	1.790068	1.776327
O	-0.869557	2.029097	-1.254431
H	-1.509036	1.199670	-1.389945
H	-0.773506	2.239546	-0.260845
O	2.324111	1.974027	0.861797
H	2.716786	1.075113	1.008722
H	3.008287	2.609939	1.079143

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	O5	1.465450
B1	F3	1.379750
B1	F2	1.424917
B1	F4	1.405698
O5	H6	0.960655
H7	O9	0.973277
H8	O15	0.976827
O9	H13	0.977792
H10	O26	1.034106
O11	H14	0.959392
O11	H12	0.976588
O15	H16	0.960005
O17	H19	0.969320
O17	H18	0.986829
O20	H21	0.974064
O20	H22	0.958756
O23	H25	0.968733
O23	H24	0.975961
O26	H28	1.020161
O26	H27	1.056052
O29	H30	0.991881
O29	H31	0.959020

Total SCF energy

	Value	Units
Total Energy	-1010.56220640	Eh
Nuclear Repulsion	1102.33398520	Eh
Electronic Energy	-2112.89619160	Eh
One Electron Energy	-3597.45128408	Eh
Two Electron Energy	1484.55509248	Eh
Potential Energy	-2014.98547020	Eh
Kinetic Energy	1004.42326380	Eh
Virial Ratio	2.00611191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86795	2.29915	0.43120
y	18.13187	-17.23846	0.89341
z	3.46095	-1.76163	1.69932
μ [Debye]			5.00147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5622064	Eh
Dispersion correction	-0.01351877	Eh
Final Single Point Energy	-1010.46301186	Eh
Nuclear Repulsion	1102.3339852	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF40_orca
B	0.546823	-1.843536	-0.261513
F	0.207657	-0.788709	0.634420
F	0.888900	-2.963964	0.467413
F	-0.570575	-2.117253	-1.069280
O	1.668329	-1.331849	-1.053943
H	1.962910	-1.977102	-1.701807
H	1.951229	1.705547	-1.012104
H	2.936825	-0.839293	0.177884
O	1.496498	1.359535	-1.799989
H	0.079357	1.771928	-1.575059
O	-1.679380	0.066788	2.257635
H	-1.043710	-0.412018	1.691602
H	1.548337	0.388554	-1.697099
H	-1.654279	-0.364995	3.114003
O	3.390815	-0.450200	0.950342
H	3.137866	-1.020760	1.679785
O	-2.343015	0.067140	-1.558271
H	-3.009722	0.010964	-0.832890
H	-1.821603	-0.748819	-1.514440
O	-3.920315	0.042599	0.610215
H	-3.240732	0.029684	1.307926
H	-4.413164	0.855847	0.732447
O	-0.413425	2.471965	1.226770
H	0.548930	2.314830	1.267769
H	-0.827488	1.790068	1.776327
O	-0.869557	2.029097	-1.254431
H	-1.509036	1.199670	-1.389945
H	-0.773506	2.239546	-0.260845
O	2.324111	1.974027	0.861797
H	2.716786	1.075113	1.008722
H	3.008287	2.609939	1.079143

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	O5	1.465450
B1	F3	1.379750
B1	F2	1.424917
B1	F4	1.405698
O5	H6	0.960655
H7	O9	0.973277
H8	O15	0.976827
O9	H13	0.977792
H10	O26	1.034106
O11	H14	0.959392
O11	H12	0.976588
O15	H16	0.960005
O17	H19	0.969320
O17	H18	0.986829
O20	H21	0.974064
O20	H22	0.958756
O23	H25	0.968733
O23	H24	0.975961
O26	H28	1.020161
O26	H27	1.056052
O29	H30	0.991881
O29	H31	0.959020

Total SCF energy

	Value	Units
Total Energy	-1010.56220365	Eh
Nuclear Repulsion	1102.33398520	Eh
Electronic Energy	-2112.89618885	Eh
One Electron Energy	-3597.45098112	Eh
Two Electron Energy	1484.55479227	Eh
Potential Energy	-2014.98527871	Eh
Kinetic Energy	1004.42307506	Eh
Virial Ratio	2.00611209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86795	2.29915	0.43120
y	18.13187	-17.23837	0.89350
z	3.46095	-1.76154	1.69941
μ [Debye]			5.00177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56220365	Eh
Dispersion correction	-0.01351877	Eh
Final Single Point Energy	-1010.4630091	Eh
Nuclear Repulsion	1102.3339852	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