/7H2O/7H2O-BF3/gas CONF28

Title:	/7H2O/7H2O-BF3/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496547
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 CONF28_orca
O	0.357534	2.173223	1.134266
H	0.970335	1.409975	1.443276
H	0.745903	2.579707	0.264913
H	2.053274	-0.302534	0.996930
O	1.107679	0.694552	-2.247268
H	0.216835	0.374705	-2.057164
O	-1.761384	0.981382	0.611914
H	-0.557940	1.723469	0.923817
H	1.685682	0.066490	-1.781744
H	-2.526938	1.202113	1.146243
O	1.686173	0.118071	1.802927
H	0.960431	-0.462159	2.061336
O	0.511317	-3.064510	-0.415062
H	-0.029019	-3.031812	-1.209432
H	-0.054685	-2.659200	0.258256
O	1.325100	2.983021	-1.026083
H	1.287480	2.158656	-1.590391
H	0.864191	3.677243	-1.500532
O	2.369156	-1.173403	-0.534118
H	3.241249	-1.557306	-0.646938
H	1.723222	-1.927757	-0.533713
B	-1.760007	-0.441357	0.247771
F	-0.907076	-1.170063	1.138730
F	-3.026062	-0.969528	0.311309
F	-1.213909	-0.567591	-1.043222

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	1.035294
O1	H8	1.041470
O1	H2	1.026431
H4	O11	0.980461
O5	H9	0.972246
O5	H6	0.965425
O7	B22	1.468601
O7	H10	0.959324
O11	H12	0.964439
O13	H15	0.968500
O13	H14	0.961278
O16	H18	0.958897
O16	H17	0.999718
O19	H21	0.993117
O19	H20	0.959508
B22	F25	1.407416
B22	F23	1.432589
B22	F24	1.373280

Total SCF energy

	Value	Units
Total Energy	-857.98565854	Eh
Nuclear Repulsion	819.83128822	Eh
Electronic Energy	-1677.81694676	Eh
One Electron Energy	-2823.02219313	Eh
Two Electron Energy	1145.20524637	Eh
Potential Energy	-1710.77570167	Eh
Kinetic Energy	852.79004313	Eh
Virial Ratio	2.00609249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93978	-15.91564	1.02415
y	6.40946	-5.91358	0.49588
z	-2.53119	2.23045	-0.30074
μ [Debye]			2.99158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98565854	Eh
Dispersion correction	-0.01028175	Eh
Final Single Point Energy	-857.90456237	Eh
Nuclear Repulsion	819.83128822	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.357648	2.172826	1.135194
H	0.970340	1.409772	1.444739
H	0.747046	2.578804	0.266495
H	2.053666	-0.302897	0.996098
O	1.107145	0.692217	-2.246505
H	0.216189	0.372137	-2.055024
O	-1.763176	0.982751	0.612139
H	-0.558088	1.723206	0.923192
H	1.685718	0.064843	-1.780512
H	-2.529819	1.205456	1.145260
O	1.688545	0.117931	1.802738
H	0.964358	-0.462717	2.063214
O	0.512626	-3.062672	-0.413334
H	-0.025315	-3.033467	-1.209421
H	-0.056236	-2.656183	0.256715
O	1.324811	2.981052	-1.025887
H	1.281924	2.157344	-1.591027
H	0.864707	3.677468	-1.499032
O	2.372074	-1.173523	-0.533409
H	3.243272	-1.559471	-0.646357
H	1.723112	-1.925420	-0.539325
B	-1.762157	-0.439641	0.246360
F	-0.907830	-1.167514	1.137157
F	-3.026910	-0.970447	0.310785
F	-1.215110	-0.566468	-1.044228

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	1.034933
O1	H8	1.041957
O1	H2	1.026382
H4	O11	0.980346
O5	H9	0.972365
O5	H6	0.965877
O7	B22	1.468671
O7	H10	0.959978
O11	H12	0.964078
O13	H15	0.968402
O13	H14	0.961243
O16	H18	0.959457
O16	H17	0.999859
O19	H21	0.993245
O19	H20	0.959531
B22	F25	1.407467
B22	F23	1.432897
B22	F24	1.373137

Total SCF energy

	Value	Units
Total Energy	-857.98564680	Eh
Nuclear Repulsion	819.77509097	Eh
Electronic Energy	-1677.76073776	Eh
One Electron Energy	-2822.91294557	Eh
Two Electron Energy	1145.15220781	Eh
Potential Energy	-1710.77134592	Eh
Kinetic Energy	852.78569913	Eh
Virial Ratio	2.00609760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.94536	-15.92830	1.01706
y	6.40104	-5.90428	0.49676
z	-2.52682	2.22324	-0.30358
μ [Debye]			2.97873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9856468	Eh
Dispersion correction	-0.01028049	Eh
Final Single Point Energy	-857.90457248	Eh
Nuclear Repulsion	819.77509097	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.357413	2.171528	1.136823
H	0.971120	1.408832	1.444824
H	0.745318	2.577380	0.267812
H	2.055520	-0.303976	0.994472
O	1.104587	0.690234	-2.245732
H	0.214357	0.368824	-2.051634
O	-1.765406	0.984672	0.611873
H	-0.558968	1.722036	0.925641
H	1.685380	0.064075	-1.780600
H	-2.533342	1.209799	1.142742
O	1.692303	0.117490	1.801661
H	0.970344	-0.464101	2.065398
O	0.513273	-3.060235	-0.413510
H	-0.022943	-3.034146	-1.210800
H	-0.056928	-2.651313	0.253964
O	1.323421	2.979013	-1.025096
H	1.282014	2.154908	-1.590069
H	0.863502	3.675114	-1.499502
O	2.374147	-1.173543	-0.535924
H	3.246246	-1.558294	-0.646197
H	1.727027	-1.927005	-0.534159
B	-1.764749	-0.437397	0.244891
F	-0.908846	-1.164875	1.135109
F	-3.028622	-0.969743	0.309800
F	-1.217635	-0.563883	-1.045772

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	1.034585
O1	H8	1.042303
O1	H2	1.026258
H4	O11	0.980364
O5	H9	0.972493
O5	H6	0.966172
O7	B22	1.468658
O7	H10	0.960328
O11	H12	0.963862
O13	H15	0.968436
O13	H14	0.961187
O16	H18	0.959762
O16	H17	1.000029
O19	H21	0.993213
O19	H20	0.959557
B22	F25	1.407531
B22	F23	1.433277
B22	F24	1.372946

Total SCF energy

	Value	Units
Total Energy	-857.98563983	Eh
Nuclear Repulsion	819.73304178	Eh
Electronic Energy	-1677.71868161	Eh
One Electron Energy	-2822.83470170	Eh
Two Electron Energy	1145.11602009	Eh
Potential Energy	-1710.76960787	Eh
Kinetic Energy	852.78396804	Eh
Virial Ratio	2.00609964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.96544	-15.94581	1.01963
y	6.38214	-5.88941	0.49273
z	-2.50955	2.21467	-0.29489
μ [Debye]			2.97443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98563983	Eh
Dispersion correction	-0.01027897	Eh
Final Single Point Energy	-857.90458619	Eh
Nuclear Repulsion	819.73304178	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.356529	2.169222	1.138720
H	0.971233	1.406892	1.444852
H	0.742857	2.575299	0.269154
H	2.059693	-0.303443	0.993861
O	1.101854	0.687966	-2.243858
H	0.212580	0.365284	-2.048042
O	-1.767324	0.986952	0.610661
H	-0.560397	1.720573	0.928630
H	1.684721	0.061913	-1.781205
H	-2.536162	1.214124	1.138548
O	1.696337	0.116977	1.801668
H	0.976218	-0.466402	2.066882
O	0.514684	-3.057276	-0.412856
H	-0.019804	-3.035071	-1.211443
H	-0.056625	-2.645131	0.251964
O	1.321372	2.976734	-1.024203
H	1.283075	2.151652	-1.588033
H	0.861118	3.670985	-1.500265
O	2.377048	-1.173463	-0.535232
H	3.249246	-1.557624	-0.646586
H	1.729888	-1.926900	-0.535350
B	-1.766930	-0.434998	0.243936
F	-0.909427	-1.162682	1.132885
F	-3.031107	-0.966103	0.309250
F	-1.222151	-0.560084	-1.047926

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	1.034550
O1	H8	1.042198
O1	H2	1.026024
H4	O11	0.980476
O5	H9	0.972483
O5	H6	0.966062
O7	B22	1.468479
O7	H10	0.959887
O11	H12	0.963971
O13	H15	0.968629
O13	H14	0.961203
O16	H18	0.959403
O16	H17	1.000066
O19	H21	0.993219
O19	H20	0.959536
B22	F25	1.407600
B22	F23	1.433550
B22	F24	1.372764

Total SCF energy

	Value	Units
Total Energy	-857.98564570	Eh
Nuclear Repulsion	819.73845090	Eh
Electronic Energy	-1677.72409660	Eh
One Electron Energy	-2822.84436346	Eh
Two Electron Energy	1145.12026686	Eh
Potential Energy	-1710.77090666	Eh
Kinetic Energy	852.78526096	Eh
Virial Ratio	2.00609812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.98989	-15.96568	1.02420
y	6.35369	-5.86944	0.48425
z	-2.50189	2.20497	-0.29692
μ [Debye]			2.97689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9856457	Eh
Dispersion correction	-0.01027876	Eh
Final Single Point Energy	-857.90460214	Eh
Nuclear Repulsion	819.7384509	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.355624	2.166217	1.140816
H	0.970056	1.404219	1.447309
H	0.743294	2.572219	0.271689
H	2.065050	-0.303354	0.992709
O	1.099300	0.683806	-2.242048
H	0.210846	0.361146	-2.043017
O	-1.769074	0.989986	0.608671
H	-0.561645	1.719467	0.928890
H	1.684253	0.059291	-1.780465
H	-2.539334	1.219493	1.132559
O	1.702052	0.116523	1.801128
H	0.985092	-0.469322	2.069892
O	0.515805	-3.052474	-0.412380
H	-0.016449	-3.035359	-1.212573
H	-0.056820	-2.636297	0.249109
O	1.319143	2.972741	-1.023825
H	1.275667	2.147704	-1.587166
H	0.858696	3.667496	-1.498146
O	2.381629	-1.173676	-0.535014
H	3.254061	-1.557009	-0.647092
H	1.734854	-1.927514	-0.533827
B	-1.769913	-0.431780	0.242033
F	-0.910655	-1.159794	1.128888
F	-3.034539	-0.961301	0.309300
F	-1.228477	-0.557023	-1.051430

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	1.034653
O1	H8	1.042056
O1	H2	1.025722
H4	O11	0.980615
O5	H9	0.972239
O5	H6	0.965957
O7	B22	1.468279
O7	H10	0.959392
O11	H12	0.964095
O13	H15	0.968850
O13	H14	0.961195
O16	H18	0.958998
O16	H17	0.999965
O19	H21	0.993273
O19	H20	0.959502
B22	F25	1.407794
B22	F23	1.433471
B22	F24	1.372660

Total SCF energy

	Value	Units
Total Energy	-857.98564734	Eh
Nuclear Repulsion	819.75506698	Eh
Electronic Energy	-1677.74071433	Eh
One Electron Energy	-2822.87520316	Eh
Two Electron Energy	1145.13448884	Eh
Potential Energy	-1710.77401174	Eh
Kinetic Energy	852.78836439	Eh
Virial Ratio	2.00609446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02011	-15.99292	1.02719
y	6.32362	-5.84484	0.47879
z	-2.48123	2.19104	-0.29019
μ [Debye]			2.97354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98564734	Eh
Dispersion correction	-0.0102787	Eh
Final Single Point Energy	-857.90461732	Eh
Nuclear Repulsion	819.75506698	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.356042	2.164830	1.141992
H	0.971314	1.402994	1.446853
H	0.742166	2.571298	0.272421
H	2.067356	-0.304417	0.993415
O	1.097457	0.682266	-2.240855
H	0.209204	0.359113	-2.041258
O	-1.769134	0.991505	0.607354
H	-0.561823	1.718562	0.930654
H	1.683457	0.058275	-1.779981
H	-2.540924	1.221881	1.128971
O	1.704640	0.116092	1.801648
H	0.989405	-0.470565	2.072570
O	0.516105	-3.049383	-0.411616
H	-0.014528	-3.034929	-1.212887
H	-0.057875	-2.631517	0.247608
O	1.317434	2.971257	-1.023191
H	1.275655	2.145677	-1.585964
H	0.855697	3.665034	-1.498056
O	2.384446	-1.173496	-0.534292
H	3.256445	-1.557497	-0.647532
H	1.736438	-1.926390	-0.534877
B	-1.771465	-0.430219	0.240403
F	-0.911549	-1.157971	1.126188
F	-3.036110	-0.959672	0.310019
F	-1.231342	-0.557317	-1.053581

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	1.034631
O1	H8	1.042255
O1	H2	1.025619
H4	O11	0.980628
O5	H9	0.972196
O5	H6	0.966054
O7	B22	1.468318
O7	H10	0.959592
O11	H12	0.963912
O13	H15	0.968835
O13	H14	0.961153
O16	H18	0.959179
O16	H17	1.000021
O19	H21	0.993360
O19	H20	0.959512
B22	F25	1.407935
B22	F23	1.433071
B22	F24	1.372769

Total SCF energy

	Value	Units
Total Energy	-857.98565420	Eh
Nuclear Repulsion	819.77691051	Eh
Electronic Energy	-1677.76256471	Eh
One Electron Energy	-2822.92048048	Eh
Two Electron Energy	1145.15791578	Eh
Potential Energy	-1710.77440864	Eh
Kinetic Energy	852.78875444	Eh
Virial Ratio	2.00609401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03403	-16.00629	1.02774
y	6.31157	-5.83586	0.47571
z	-2.47243	2.18060	-0.29183
μ [Debye]			2.97262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9856542	Eh
Dispersion correction	-0.01027875	Eh
Final Single Point Energy	-857.90462373	Eh
Nuclear Repulsion	819.77691051	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.356920	2.163234	1.143360
H	0.972240	1.401597	1.448452
H	0.743099	2.569730	0.273755
H	2.069822	-0.304882	0.993892
O	1.095251	0.680432	-2.239316
H	0.207366	0.355805	-2.039836
O	-1.768805	0.992973	0.604942
H	-0.561339	1.717324	0.931230
H	1.682762	0.057216	-1.779240
H	-2.542653	1.224627	1.123415
O	1.708185	0.115686	1.802561
H	0.995255	-0.472106	2.076348
O	0.516229	-3.046152	-0.410945
H	-0.012315	-3.033928	-1.213542
H	-0.058968	-2.625283	0.245333
O	1.315283	2.969706	-1.022712
H	1.273807	2.143806	-1.585250
H	0.851429	3.662762	-1.497012
O	2.386999	-1.173531	-0.533445
H	3.258777	-1.557714	-0.647970
H	1.738377	-1.925931	-0.534410
B	-1.773120	-0.429031	0.238643
F	-0.911897	-1.156264	1.122890
F	-3.038251	-0.957338	0.311477
F	-1.235951	-0.557325	-1.056614

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	1.034691
O1	H8	1.042609
O1	H2	1.025569
H4	O11	0.980614
O5	H9	0.972233
O5	H6	0.966186
O7	B22	1.468431
O7	H10	0.959853
O11	H12	0.963705
O13	H15	0.968857
O13	H14	0.961078
O16	H18	0.959400
O16	H17	1.000140
O19	H21	0.993387
O19	H20	0.959536
B22	F25	1.408084
B22	F23	1.432643
B22	F24	1.372942

Total SCF energy

	Value	Units
Total Energy	-857.98565934	Eh
Nuclear Repulsion	819.77866202	Eh
Electronic Energy	-1677.76432136	Eh
One Electron Energy	-2822.92446447	Eh
Two Electron Energy	1145.16014311	Eh
Potential Energy	-1710.77377674	Eh
Kinetic Energy	852.78811740	Eh
Virial Ratio	2.00609476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05212	-16.02213	1.02999
y	6.29904	-5.82650	0.47254
z	-2.46080	2.16904	-0.29176
μ [Debye]			2.97433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98565934	Eh
Dispersion correction	-0.01027845	Eh
Final Single Point Energy	-857.90462899	Eh
Nuclear Repulsion	819.77866202	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.357954	2.162345	1.143718
H	0.973720	1.400828	1.448106
H	0.742704	2.568994	0.273376
H	2.071345	-0.305759	0.995367
O	1.094512	0.679713	-2.238771
H	0.206605	0.354938	-2.039591
O	-1.767848	0.993514	0.603024
H	-0.560524	1.716257	0.932233
H	1.682122	0.056960	-1.778258
H	-2.542803	1.225872	1.119450
O	1.710224	0.115547	1.803884
H	0.998448	-0.472638	2.079671
O	0.515949	-3.044572	-0.411075
H	-0.012044	-3.033036	-1.214026
H	-0.059639	-2.622745	0.244308
O	1.314357	2.969398	-1.022682
H	1.271607	2.143507	-1.585224
H	0.849090	3.662232	-1.495872
O	2.387474	-1.173377	-0.532714
H	3.259186	-1.557526	-0.647796
H	1.738830	-1.925751	-0.533645
B	-1.773505	-0.428882	0.237549
F	-0.911554	-1.155896	1.120883
F	-3.039043	-0.956145	0.312719
F	-1.238662	-0.558362	-1.058621

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	1.034839
O1	H8	1.042747
O1	H2	1.025538
H4	O11	0.980616
O5	H9	0.972203
O5	H6	0.966194
O7	B22	1.468610
O7	H10	0.959813
O11	H12	0.963662
O13	H15	0.968900
O13	H14	0.961062
O16	H18	0.959375
O16	H17	1.000188
O19	H21	0.993381
O19	H20	0.959529
B22	F25	1.408147
B22	F23	1.432406
B22	F24	1.373042

Total SCF energy

	Value	Units
Total Energy	-857.98565632	Eh
Nuclear Repulsion	819.77692831	Eh
Electronic Energy	-1677.76258463	Eh
One Electron Energy	-2822.91993167	Eh
Two Electron Energy	1145.15734704	Eh
Potential Energy	-1710.77400279	Eh
Kinetic Energy	852.78834647	Eh
Virial Ratio	2.00609449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05742	-16.02772	1.02969
y	6.29690	-5.82514	0.47176
z	-2.45231	2.16207	-0.29024
μ [Debye]			2.97191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98565632	Eh
Dispersion correction	-0.01027824	Eh
Final Single Point Energy	-857.90462994	Eh
Nuclear Repulsion	819.77692831	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF28_orca
O	0.357954	2.162345	1.143718
H	0.973720	1.400828	1.448106
H	0.742704	2.568994	0.273376
H	2.071345	-0.305759	0.995367
O	1.094512	0.679713	-2.238771
H	0.206605	0.354938	-2.039591
O	-1.767848	0.993514	0.603024
H	-0.560524	1.716257	0.932233
H	1.682122	0.056960	-1.778258
H	-2.542803	1.225872	1.119450
O	1.710224	0.115547	1.803884
H	0.998448	-0.472638	2.079671
O	0.515949	-3.044572	-0.411075
H	-0.012044	-3.033036	-1.214026
H	-0.059639	-2.622745	0.244308
O	1.314357	2.969398	-1.022682
H	1.271607	2.143507	-1.585224
H	0.849090	3.662232	-1.495872
O	2.387474	-1.173377	-0.532714
H	3.259186	-1.557526	-0.647796
H	1.738830	-1.925751	-0.533645
B	-1.773505	-0.428882	0.237549
F	-0.911554	-1.155896	1.120883
F	-3.039043	-0.956145	0.312719
F	-1.238662	-0.558362	-1.058621

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	1.034839
O1	H8	1.042747
O1	H2	1.025538
H4	O11	0.980616
O5	H9	0.972203
O5	H6	0.966194
O7	B22	1.468610
O7	H10	0.959813
O11	H12	0.963662
O13	H15	0.968900
O13	H14	0.961062
O16	H18	0.959375
O16	H17	1.000188
O19	H21	0.993381
O19	H20	0.959529
B22	F25	1.408147
B22	F23	1.432406
B22	F24	1.373042

Total SCF energy

	Value	Units
Total Energy	-857.98565265	Eh
Nuclear Repulsion	819.77692831	Eh
Electronic Energy	-1677.76258097	Eh
One Electron Energy	-2822.91971363	Eh
Two Electron Energy	1145.15713266	Eh
Potential Energy	-1710.77376186	Eh
Kinetic Energy	852.78810921	Eh
Virial Ratio	2.00609477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05742	-16.02770	1.02972
y	6.29690	-5.82512	0.47178
z	-2.45231	2.16209	-0.29023
μ [Debye]			2.97197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98565265	Eh
Dispersion correction	-0.01027824	Eh
Final Single Point Energy	-857.90462628	Eh
Nuclear Repulsion	819.77692831	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