/7H2O/7H2O-BF3/gas CONF21

Title:	/7H2O/7H2O-BF3/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496535
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 CONF21_orca
O	0.826274	1.437930	1.437698
H	1.703491	0.905966	1.052013
H	0.606241	2.184924	0.786664
H	2.651619	0.473200	-0.477993
O	1.497177	1.076908	-2.008100
H	0.758732	0.467296	-1.825767
O	-1.180727	-0.109682	1.048013
H	0.032028	0.809578	1.374496
H	1.701275	0.980563	-2.941096
H	-1.927541	0.056935	1.632994
O	2.720009	0.258886	0.466424
H	2.612744	-0.735823	0.538071
O	-0.217129	-2.782371	1.278892
H	-0.587013	-1.887063	1.356640
H	-0.721895	-3.179805	0.564042
O	0.162773	3.062943	-0.451315
H	0.673980	2.664211	-1.174592
H	-0.747940	2.790899	-0.624847
O	2.326077	-2.304828	0.600312
H	2.875768	-2.813333	1.197655
H	1.390169	-2.530780	0.819419
B	-1.631961	-0.156803	-0.372352
F	-0.492007	-0.517117	-1.125715
F	-2.624398	-1.094268	-0.523726
F	-2.076602	1.104948	-0.784896

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	1.015017
O1	H2	1.096015
O1	H8	1.014715
H2	O11	1.339752
H4	O11	0.970840
O5	H9	0.959906
O5	H6	0.974768
O7	H10	0.963169
O7	B22	1.491063
O11	H12	1.003038
O13	H15	0.961121
O13	H14	0.971821
O16	H18	0.966188
O16	H17	0.971313
O19	H20	0.957892
O19	H21	0.987414
B22	F23	1.413109
B22	F24	1.373567
B22	F25	1.399969

Total SCF energy

	Value	Units
Total Energy	-857.98507034	Eh
Nuclear Repulsion	823.01161369	Eh
Electronic Energy	-1680.99668404	Eh
One Electron Energy	-2829.26457595	Eh
Two Electron Energy	1148.26789191	Eh
Potential Energy	-1710.77286571	Eh
Kinetic Energy	852.78779537	Eh
Virial Ratio	2.00609445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82863	-15.79219	1.03644
y	0.81709	-1.07352	-0.25642
z	5.21073	-5.29806	-0.08733
μ [Debye]			2.72291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98507034	Eh
Dispersion correction	-0.0105131	Eh
Final Single Point Energy	-857.90385035	Eh
Nuclear Repulsion	823.01161369	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.826759	1.436539	1.439858
H	1.702220	0.902913	1.051657
H	0.608452	2.185228	0.790242
H	2.646326	0.470853	-0.482842
O	1.496826	1.077387	-2.010119
H	0.760647	0.465786	-1.829231
O	-1.186649	-0.111951	1.049239
H	0.031314	0.810339	1.375439
H	1.701176	0.986195	-2.942755
H	-1.933100	0.053614	1.633474
O	2.719425	0.257776	0.461585
H	2.613397	-0.736824	0.534994
O	-0.212848	-2.780481	1.280996
H	-0.585667	-1.886218	1.353503
H	-0.718861	-3.182974	0.570440
O	0.169288	3.062414	-0.450995
H	0.677278	2.659093	-1.174003
H	-0.742640	2.794015	-0.622322
O	2.328891	-2.305622	0.600397
H	2.874496	-2.808633	1.206813
H	1.391688	-2.527282	0.818678
B	-1.637035	-0.156152	-0.373069
F	-0.493607	-0.511695	-1.126569
F	-2.626348	-1.097454	-0.530827
F	-2.080263	1.106430	-0.781568

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	1.014985
O1	H2	1.096307
O1	H8	1.014401
H4	O11	0.970921
O5	H9	0.959106
O5	H6	0.974031
O7	H10	0.962253
O7	B22	1.492569
O11	H12	1.002926
O13	H15	0.960697
O13	H14	0.971575
O16	H18	0.965921
O16	H17	0.971320
O19	H20	0.958355
O19	H21	0.987486
B22	F23	1.414779
B22	F24	1.374655
B22	F25	1.399084

Total SCF energy

	Value	Units
Total Energy	-857.98508314	Eh
Nuclear Repulsion	822.65815963	Eh
Electronic Energy	-1680.64324277	Eh
One Electron Energy	-2828.55236336	Eh
Two Electron Energy	1147.90912059	Eh
Potential Energy	-1710.76881903	Eh
Kinetic Energy	852.78373589	Eh
Virial Ratio	2.00609926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.84756	-15.81937	1.02819
y	0.81161	-1.05980	-0.24819
z	5.22677	-5.30697	-0.08020
μ [Debye]			2.69624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98508314	Eh
Dispersion correction	-0.01050684	Eh
Final Single Point Energy	-857.90393195	Eh
Nuclear Repulsion	822.65815963	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.826951	1.431899	1.444088
H	1.700589	0.898822	1.050549
H	0.611542	2.183303	0.796730
H	2.637617	0.469021	-0.491776
O	1.497051	1.076620	-2.012984
H	0.756318	0.469443	-1.838623
O	-1.196295	-0.117036	1.049373
H	0.031101	0.808594	1.377819
H	1.701699	0.997681	-2.946186
H	-1.942644	0.046999	1.633222
O	2.716421	0.255519	0.452351
H	2.614005	-0.739366	0.526257
O	-0.205734	-2.774223	1.285106
H	-0.585525	-1.882132	1.349391
H	-0.712570	-3.187353	0.581476
O	0.182381	3.060954	-0.448700
H	0.686843	2.648638	-1.169678
H	-0.731990	2.802197	-0.620097
O	2.333398	-2.307028	0.602743
H	2.874059	-2.798620	1.223804
H	1.395168	-2.524942	0.821107
B	-1.644990	-0.155441	-0.375509
F	-0.496500	-0.504652	-1.129537
F	-2.628980	-1.102829	-0.540668
F	-2.088714	1.107198	-0.777077

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	1.014929
O1	H2	1.096489
O1	H8	1.013054
H4	O11	0.971169
O5	H6	0.973525
O5	H9	0.958633
O7	H10	0.961678
O7	B22	1.494353
O11	H12	1.002870
O13	H15	0.960549
O13	H14	0.971700
O16	H18	0.965612
O16	H17	0.971749
O19	H20	0.959007
O19	H21	0.987646
B22	F23	1.417581
B22	F24	1.375884
B22	F25	1.397285

Total SCF energy

	Value	Units
Total Energy	-857.98504860	Eh
Nuclear Repulsion	822.19409824	Eh
Electronic Energy	-1680.17914683	Eh
One Electron Energy	-2827.63011656	Eh
Two Electron Energy	1147.45096973	Eh
Potential Energy	-1710.76177150	Eh
Kinetic Energy	852.77672291	Eh
Virial Ratio	2.00610749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88273	-15.86466	1.01807
y	0.81895	-1.04077	-0.22182
z	5.25355	-5.32925	-0.07570
μ [Debye]			2.65541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9850486	Eh
Dispersion correction	-0.01049754	Eh
Final Single Point Energy	-857.90397013	Eh
Nuclear Repulsion	822.19409824	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.827260	1.426410	1.447060
H	1.698496	0.892260	1.049354
H	0.614630	2.179533	0.800768
H	2.627817	0.466686	-0.499466
O	1.492066	1.080595	-2.015862
H	0.755547	0.466791	-1.845625
O	-1.201451	-0.121362	1.047649
H	0.030467	0.806378	1.380861
H	1.701558	1.008524	-2.948642
H	-1.948168	0.041667	1.631604
O	2.712987	0.253906	0.444448
H	2.613872	-0.741361	0.520489
O	-0.201003	-2.767640	1.289147
H	-0.584831	-1.876246	1.345214
H	-0.707447	-3.190549	0.590826
O	0.192573	3.059469	-0.445145
H	0.694583	2.642438	-1.165514
H	-0.724123	2.810454	-0.618341
O	2.337512	-2.308462	0.605478
H	2.873634	-2.789580	1.238907
H	1.397872	-2.522904	0.822946
B	-1.649288	-0.155114	-0.378007
F	-0.498804	-0.500959	-1.132900
F	-2.630495	-1.104990	-0.546891
F	-2.094020	1.107287	-0.774996

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	1.014938
O1	H2	1.096603
O1	H8	1.011781
H4	O11	0.971341
O5	H6	0.973754
O5	H9	0.958728
O7	H10	0.961857
O7	B22	1.494721
O11	H12	1.003076
O13	H15	0.960724
O13	H14	0.972137
O16	H18	0.965576
O16	H17	0.972039
O19	H20	0.959236
O19	H21	0.988029
B22	F23	1.418832
B22	F24	1.376064
B22	F25	1.396081

Total SCF energy

	Value	Units
Total Energy	-857.98507365	Eh
Nuclear Repulsion	822.07542643	Eh
Electronic Energy	-1680.06050008	Eh
One Electron Energy	-2827.39939273	Eh
Two Electron Energy	1147.33889265	Eh
Potential Energy	-1710.75855031	Eh
Kinetic Energy	852.77347666	Eh
Virial Ratio	2.00611135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90773	-15.89008	1.01765
y	0.82007	-1.02900	-0.20893
z	5.27858	-5.35073	-0.07215
μ [Debye]			2.64697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98507365	Eh
Dispersion correction	-0.0104957	Eh
Final Single Point Energy	-857.90397992	Eh
Nuclear Repulsion	822.07542643	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.827473	1.420598	1.449451
H	1.697959	0.887826	1.047322
H	0.615315	2.175223	0.804562
H	2.619538	0.464424	-0.505926
O	1.488850	1.082117	-2.017406
H	0.748003	0.471112	-1.853353
O	-1.203834	-0.125910	1.044544
H	0.031082	0.801847	1.383098
H	1.699210	1.018919	-2.950897
H	-1.951165	0.036309	1.628419
O	2.709132	0.251789	0.437659
H	2.612601	-0.743897	0.515595
O	-0.197616	-2.760409	1.293028
H	-0.584108	-1.869124	1.340774
H	-0.703099	-3.192846	0.599750
O	0.202226	3.057654	-0.441398
H	0.700650	2.635004	-1.161473
H	-0.717040	2.818847	-0.615147
O	2.340859	-2.309980	0.609519
H	2.873818	-2.780771	1.253067
H	1.400125	-2.521563	0.826743
B	-1.651108	-0.155567	-0.381033
F	-0.500057	-0.499966	-1.136426
F	-2.631486	-1.105379	-0.552184
F	-2.096040	1.106930	-0.774721

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	1.015062
O1	H2	1.096950
O1	H8	1.010690
H4	O11	0.971387
O5	H6	0.974215
O5	H9	0.958984
O7	H10	0.962148
O7	B22	1.494391
O11	H12	1.003386
O13	H15	0.960807
O13	H14	0.972648
O16	H18	0.965540
O16	H17	0.972403
O19	H20	0.959085
O19	H21	0.988400
B22	F23	1.419207
B22	F24	1.375709
B22	F25	1.395297

Total SCF energy

	Value	Units
Total Energy	-857.98516582	Eh
Nuclear Repulsion	822.20224313	Eh
Electronic Energy	-1680.18740895	Eh
One Electron Energy	-2827.65689301	Eh
Two Electron Energy	1147.46948405	Eh
Potential Energy	-1710.76105352	Eh
Kinetic Energy	852.77588769	Eh
Virial Ratio	2.00610861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91157	-15.90165	1.00992
y	0.83214	-1.02395	-0.19181
z	5.30460	-5.37676	-0.07215
μ [Debye]			2.61934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98516582	Eh
Dispersion correction	-0.01049955	Eh
Final Single Point Energy	-857.9039864	Eh
Nuclear Repulsion	822.20224313	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.828145	1.415639	1.450598
H	1.698214	0.882703	1.045368
H	0.616928	2.171370	0.806338
H	2.612970	0.462435	-0.510641
O	1.482792	1.086049	-2.018922
H	0.742134	0.473375	-1.858025
O	-1.202834	-0.129759	1.040375
H	0.031531	0.798003	1.383552
H	1.694626	1.026800	-2.952384
H	-1.950825	0.031540	1.624073
O	2.705661	0.249390	0.432573
H	2.611506	-0.746769	0.511566
O	-0.196095	-2.753863	1.296154
H	-0.583788	-1.862327	1.337127
H	-0.700118	-3.193707	0.606704
O	0.206912	3.056510	-0.436815
H	0.703780	2.631444	-1.156858
H	-0.713400	2.823670	-0.611547
O	2.342845	-2.311102	0.615129
H	2.874863	-2.773857	1.264431
H	1.401655	-2.521500	0.832351
B	-1.649989	-0.156170	-0.384480
F	-0.500356	-0.501719	-1.140324
F	-2.632657	-1.102559	-0.556217
F	-2.093163	1.107547	-0.776341

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	1.015290
O1	H2	1.097840
O1	H8	1.010229
H2	O11	1.338489
H4	O11	0.971407
O5	H6	0.974593
O5	H9	0.959028
O7	H10	0.962399
O7	B22	1.493605
O11	H12	1.003712
O13	H15	0.960647
O13	H14	0.973047
O16	H18	0.965256
O16	H17	0.972636
O19	H20	0.958529
O19	H21	0.988580
B22	F23	1.418577
B22	F24	1.375057
B22	F25	1.395328

Total SCF energy

	Value	Units
Total Energy	-857.98530498	Eh
Nuclear Repulsion	822.53442546	Eh
Electronic Energy	-1680.51973045	Eh
One Electron Energy	-2828.32108411	Eh
Two Electron Energy	1147.80135367	Eh
Potential Energy	-1710.76944074	Eh
Kinetic Energy	852.78413575	Eh
Virial Ratio	2.00609905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90472	-15.89478	1.00994
y	0.83378	-1.02390	-0.19013
z	5.33255	-5.40515	-0.07260
μ [Debye]			2.61867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98530498	Eh
Dispersion correction	-0.01050814	Eh
Final Single Point Energy	-857.90399419	Eh
Nuclear Repulsion	822.53442546	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.829803	1.410152	1.451404
H	1.700712	0.877732	1.041815
H	0.617809	2.168229	0.809613
H	2.607039	0.457513	-0.515994
O	1.475243	1.090441	-2.020531
H	0.734276	0.477481	-1.861509
O	-1.200376	-0.133880	1.034258
H	0.033387	0.792532	1.381720
H	1.684898	1.035793	-2.954773
H	-1.948867	0.025549	1.617856
O	2.702341	0.245281	0.427131
H	2.609246	-0.751216	0.509257
O	-0.194144	-2.747392	1.300147
H	-0.582196	-1.855183	1.332546
H	-0.696750	-3.195234	0.615149
O	0.211110	3.056347	-0.430745
H	0.704555	2.630244	-1.152848
H	-0.710402	2.828240	-0.604224
O	2.345198	-2.312962	0.622986
H	2.876451	-2.765765	1.279968
H	1.403182	-2.521215	0.839681
B	-1.647857	-0.156845	-0.389985
F	-0.500806	-0.505224	-1.146537
F	-2.635697	-1.097115	-0.562085
F	-2.086748	1.109578	-0.780209

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	1.015637
O1	H2	1.099871
O1	H8	1.010242
H2	O11	1.334575
H4	O11	0.971396
O5	H6	0.974700
O5	H9	0.959036
O7	H10	0.962415
O7	B22	1.493062
O11	H12	1.004200
O13	H15	0.960415
O13	H14	0.973484
O16	H18	0.965045
O16	H17	0.972874
O19	H20	0.958585
O19	H21	0.988797
B22	F23	1.417556
B22	F24	1.374610
B22	F25	1.395968

Total SCF energy

	Value	Units
Total Energy	-857.98543594	Eh
Nuclear Repulsion	822.84520210	Eh
Electronic Energy	-1680.83063804	Eh
One Electron Energy	-2828.93679170	Eh
Two Electron Energy	1148.10615366	Eh
Potential Energy	-1710.77343837	Eh
Kinetic Energy	852.78800243	Eh
Virial Ratio	2.00609464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88911	-15.88177	1.00734
y	0.83238	-1.02474	-0.19235
z	5.37964	-5.44913	-0.06948
μ [Debye]			2.61270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98543594	Eh
Dispersion correction	-0.01051769	Eh
Final Single Point Energy	-857.90399841	Eh
Nuclear Repulsion	822.8452021	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.831475	1.408873	1.450916
H	1.701721	0.873275	1.040305
H	0.621355	2.168352	0.810168
H	2.606929	0.455238	-0.517478
O	1.472521	1.091553	-2.021446
H	0.731593	0.479069	-1.861541
O	-1.199586	-0.134526	1.031079
H	0.033411	0.793217	1.379407
H	1.678527	1.038849	-2.956552
H	-1.947826	0.023106	1.615185
O	2.702170	0.242891	0.425584
H	2.609968	-0.753969	0.508158
O	-0.192645	-2.746467	1.301937
H	-0.581766	-1.854566	1.330541
H	-0.694853	-3.197559	0.618797
O	0.210365	3.058620	-0.427600
H	0.703329	2.632793	-1.150172
H	-0.710906	2.828754	-0.600023
O	2.346390	-2.313606	0.627923
H	2.877711	-2.763503	1.286809
H	1.404265	-2.521810	0.844402
B	-1.648019	-0.156391	-0.393363
F	-0.502084	-0.506658	-1.150485
F	-2.638655	-1.094084	-0.565337
F	-2.083955	1.111601	-0.782976

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	1.015636
O1	H2	1.101270
O1	H8	1.010471
H2	O11	1.332728
H4	O11	0.971354
O5	H6	0.974516
O5	H9	0.958978
O7	H10	0.962232
O7	B22	1.493521
O11	H12	1.004515
O13	H15	0.960405
O13	H14	0.973509
O16	H18	0.965043
O16	H17	0.972858
O19	H20	0.958561
O19	H21	0.988844
B22	F23	1.417423
B22	F24	1.374847
B22	F25	1.396296

Total SCF energy

	Value	Units
Total Energy	-857.98540703	Eh
Nuclear Repulsion	822.72796212	Eh
Electronic Energy	-1680.71336915	Eh
One Electron Energy	-2828.69986735	Eh
Two Electron Energy	1147.98649819	Eh
Potential Energy	-1710.77232312	Eh
Kinetic Energy	852.78691608	Eh
Virial Ratio	2.00609588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89095	-15.88254	1.00840
y	0.82244	-1.02297	-0.20053
z	5.40845	-5.47407	-0.06562
μ [Debye]			2.61866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98540703	Eh
Dispersion correction	-0.01051576	Eh
Final Single Point Energy	-857.90400029	Eh
Nuclear Repulsion	822.72796212	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF21_orca
O	0.831475	1.408873	1.450916
H	1.701721	0.873275	1.040305
H	0.621355	2.168352	0.810168
H	2.606929	0.455238	-0.517478
O	1.472521	1.091553	-2.021446
H	0.731593	0.479069	-1.861541
O	-1.199586	-0.134526	1.031079
H	0.033411	0.793217	1.379407
H	1.678527	1.038849	-2.956552
H	-1.947826	0.023106	1.615185
O	2.702170	0.242891	0.425584
H	2.609968	-0.753969	0.508158
O	-0.192645	-2.746467	1.301937
H	-0.581766	-1.854566	1.330541
H	-0.694853	-3.197559	0.618797
O	0.210365	3.058620	-0.427600
H	0.703329	2.632793	-1.150172
H	-0.710906	2.828754	-0.600023
O	2.346390	-2.313606	0.627923
H	2.877711	-2.763503	1.286809
H	1.404265	-2.521810	0.844402
B	-1.648019	-0.156391	-0.393363
F	-0.502084	-0.506658	-1.150485
F	-2.638655	-1.094084	-0.565337
F	-2.083955	1.111601	-0.782976

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	1.015636
O1	H2	1.101270
O1	H8	1.010471
H2	O11	1.332728
H4	O11	0.971354
O5	H6	0.974516
O5	H9	0.958978
O7	H10	0.962232
O7	B22	1.493521
O11	H12	1.004515
O13	H15	0.960405
O13	H14	0.973509
O16	H18	0.965043
O16	H17	0.972858
O19	H20	0.958561
O19	H21	0.988844
B22	F23	1.417423
B22	F24	1.374847
B22	F25	1.396296

Total SCF energy

	Value	Units
Total Energy	-857.98540341	Eh
Nuclear Repulsion	822.72796212	Eh
Electronic Energy	-1680.71336553	Eh
One Electron Energy	-2828.69963572	Eh
Two Electron Energy	1147.98627020	Eh
Potential Energy	-1710.77208446	Eh
Kinetic Energy	852.78668105	Eh
Virial Ratio	2.00609616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89095	-15.88251	1.00844
y	0.82244	-1.02299	-0.20055
z	5.40845	-5.47401	-0.06556
μ [Debye]			2.61876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98540341	Eh
Dispersion correction	-0.01051576	Eh
Final Single Point Energy	-857.90399666	Eh
Nuclear Repulsion	822.72796212	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