/7H2O/7H2O-BF3/gas CONF34

Title:	/7H2O/7H2O-BF3/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496559
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 CONF34_orca
O	0.664825	1.850865	1.022732
H	1.380094	1.242616	1.460965
H	0.994169	2.068128	0.034816
H	1.723249	-0.522242	2.317388
O	2.321662	-0.510004	-0.989094
H	2.807161	-1.102481	-1.565722
O	-1.296982	0.190422	0.849223
H	-0.158041	1.269961	0.939903
H	1.441338	-0.904343	-0.861543
H	-2.158023	0.519707	1.121305
O	2.306567	0.166328	1.923686
H	2.655997	-0.212415	1.105639
O	0.358371	-1.527569	2.792712
H	0.309907	-2.350790	2.298751
H	-0.391477	-1.017737	2.460838
O	1.431906	2.148220	-1.302903
H	1.898357	1.305040	-1.438245
H	0.626122	2.117523	-1.876073
O	-0.873466	1.876126	-2.589915
H	-1.309435	1.107269	-2.189414
H	-0.955718	1.767515	-3.538047
B	-1.437055	-0.890637	-0.143214
F	-0.139776	-1.438476	-0.332543
F	-2.300986	-1.857809	0.317575
F	-1.890139	-0.387790	-1.378671

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	H2	1.036159
O1	H3	1.063790
O1	H8	1.010653
H4	O11	0.984576
O5	H6	0.958769
O5	H9	0.973007
O7	H10	0.961171
O7	B22	1.474191
O11	H12	0.966824
O13	H14	0.961269
O13	H15	0.965578
O16	H17	0.973060
O16	H18	0.989320
O19	H20	0.970366
O19	H21	0.957871
B22	F24	1.376272
B22	F23	1.420882
B22	F25	1.408721

Total SCF energy

	Value	Units
Total Energy	-857.98138567	Eh
Nuclear Repulsion	820.33913423	Eh
Electronic Energy	-1678.32051990	Eh
One Electron Energy	-2823.75740143	Eh
Two Electron Energy	1145.43688152	Eh
Potential Energy	-1710.77065362	Eh
Kinetic Energy	852.78926795	Eh
Virial Ratio	2.00608839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00172	-13.27414	0.72758
y	9.46895	-9.69480	-0.22585
z	1.70113	-2.80011	-1.09898
μ [Debye]			3.39892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98138567	Eh
Dispersion correction	-0.01047526	Eh
Final Single Point Energy	-857.90121725	Eh
Nuclear Repulsion	820.33913423	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.664487	1.850595	1.024447
H	1.379318	1.241574	1.462744
H	0.993837	2.066970	0.036267
H	1.724366	-0.520943	2.317855
O	2.322470	-0.510633	-0.989110
H	2.807396	-1.103821	-1.565425
O	-1.299723	0.193470	0.853117
H	-0.160043	1.271358	0.943032
H	1.442485	-0.904317	-0.860959
H	-2.162068	0.521305	1.122450
O	2.308092	0.166693	1.923175
H	2.656328	-0.213785	1.105509
O	0.359834	-1.528902	2.787800
H	0.313181	-2.353179	2.296905
H	-0.391998	-1.023082	2.455347
O	1.430006	2.147910	-1.302197
H	1.897947	1.305852	-1.438454
H	0.625150	2.116536	-1.876347
O	-0.874200	1.874694	-2.594199
H	-1.311076	1.108313	-2.189760
H	-0.952795	1.759433	-3.542117
B	-1.436833	-0.887424	-0.140870
F	-0.139507	-1.432844	-0.328622
F	-2.299772	-1.855706	0.316360
F	-1.888259	-0.382604	-1.376652

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	H2	1.036337
O1	H3	1.063856
O1	H8	1.010937
H4	O11	0.984557
O5	H6	0.958731
O5	H9	0.972514
O7	H10	0.961070
O7	B22	1.474836
O11	H12	0.966752
O13	H14	0.960514
O13	H15	0.965210
O16	H17	0.972932
O16	H18	0.989154
O19	H20	0.970449
O19	H21	0.958129
B22	F24	1.375243
B22	F23	1.419785
B22	F25	1.409179

Total SCF energy

	Value	Units
Total Energy	-857.98145831	Eh
Nuclear Repulsion	820.52688811	Eh
Electronic Energy	-1678.50834642	Eh
One Electron Energy	-2824.13355437	Eh
Two Electron Energy	1145.62520796	Eh
Potential Energy	-1710.77657615	Eh
Kinetic Energy	852.79511784	Eh
Virial Ratio	2.00608158

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.99514	-13.26813	0.72701
y	9.42718	-9.67070	-0.24352
z	1.68878	-2.78307	-1.09430
μ [Debye]			3.39625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98145831	Eh
Dispersion correction	-0.01047639	Eh
Final Single Point Energy	-857.90123424	Eh
Nuclear Repulsion	820.52688811	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.663042	1.849339	1.031630
H	1.381890	1.239121	1.462792
H	0.983381	2.064233	0.040450
H	1.726079	-0.523875	2.313315
O	2.328419	-0.514105	-0.988289
H	2.809495	-1.109711	-1.565188
O	-1.308890	0.203950	0.868509
H	-0.166732	1.274727	0.960167
H	1.446624	-0.901545	-0.861197
H	-2.175304	0.527602	1.129725
O	2.310691	0.166554	1.925200
H	2.661204	-0.211390	1.107452
O	0.363887	-1.538043	2.775895
H	0.326501	-2.362917	2.287493
H	-0.390012	-1.039455	2.438566
O	1.421488	2.147124	-1.298448
H	1.893777	1.308398	-1.437521
H	0.620602	2.115083	-1.877282
O	-0.875269	1.868087	-2.612730
H	-1.315225	1.110990	-2.193078
H	-0.938082	1.725111	-3.559091
B	-1.436758	-0.873728	-0.133276
F	-0.139759	-1.412709	-0.317133
F	-2.298518	-1.844304	0.312233
F	-1.883930	-0.360922	-1.369287

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	H2	1.036826
O1	H3	1.063595
O1	H8	1.011835
H4	O11	0.984427
O5	H6	0.958641
O5	H9	0.971506
O7	H10	0.961071
O7	B22	1.476927
O11	H12	0.966650
O13	H14	0.959349
O13	H15	0.964751
O16	H17	0.972553
O16	H18	0.988683
O19	H20	0.971012
O19	H21	0.959159
B22	F24	1.372271
B22	F23	1.416513
B22	F25	1.410906

Total SCF energy

	Value	Units
Total Energy	-857.98160851	Eh
Nuclear Repulsion	820.90897957	Eh
Electronic Energy	-1678.89058808	Eh
One Electron Energy	-2824.88270836	Eh
Two Electron Energy	1145.99212029	Eh
Potential Energy	-1710.78573323	Eh
Kinetic Energy	852.80412472	Eh
Virial Ratio	2.00607113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.99293	-13.25910	0.73383
y	9.26852	-9.56482	-0.29630
z	1.63413	-2.72912	-1.09499
μ [Debye]			3.43407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98160851	Eh
Dispersion correction	-0.01047651	Eh
Final Single Point Energy	-857.90125659	Eh
Nuclear Repulsion	820.90897957	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.661799	1.849421	1.032496
H	1.378303	1.238993	1.467040
H	0.986413	2.063955	0.043041
H	1.727486	-0.523911	2.313465
O	2.328946	-0.513327	-0.988974
H	2.810872	-1.109201	-1.564939
O	-1.308866	0.204223	0.869605
H	-0.167521	1.274896	0.957741
H	1.447663	-0.902149	-0.860741
H	-2.174617	0.528266	1.132648
O	2.310749	0.167080	1.924058
H	2.661403	-0.210842	1.106240
O	0.366647	-1.540442	2.775317
H	0.327231	-2.364585	2.284843
H	-0.388681	-1.040255	2.442822
O	1.419512	2.147328	-1.298043
H	1.893246	1.309571	-1.437933
H	0.618716	2.114905	-1.877087
O	-0.874382	1.866571	-2.615497
H	-1.314730	1.110041	-2.195384
H	-0.934582	1.720847	-3.561137
B	-1.438264	-0.871864	-0.133337
F	-0.141431	-1.411774	-0.318594
F	-2.301317	-1.841937	0.312089
F	-1.885997	-0.358178	-1.368754

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	H2	1.036740
O1	H3	1.063212
O1	H8	1.011652
H4	O11	0.984531
O5	H6	0.958673
O5	H9	0.971744
O7	H10	0.961104
O7	B22	1.476685
O11	H12	0.966752
O13	H14	0.959859
O13	H15	0.965018
O16	H17	0.972538
O16	H18	0.988745
O19	H20	0.970947
O19	H21	0.958694
B22	F24	1.372700
B22	F23	1.416898
B22	F25	1.410884

Total SCF energy

	Value	Units
Total Energy	-857.98157725	Eh
Nuclear Repulsion	820.81523157	Eh
Electronic Energy	-1678.79680882	Eh
One Electron Energy	-2824.70110194	Eh
Two Electron Energy	1145.90429312	Eh
Potential Energy	-1710.78265822	Eh
Kinetic Energy	852.80108097	Eh
Virial Ratio	2.00607468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01256	-13.27312	0.73944
y	9.25119	-9.55074	-0.29955
z	1.64199	-2.72840	-1.08641
μ [Debye]			3.42605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98157725	Eh
Dispersion correction	-0.01047336	Eh
Final Single Point Energy	-857.90126771	Eh
Nuclear Repulsion	820.81523157	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.660148	1.849897	1.033965
H	1.377019	1.239837	1.467954
H	0.982923	2.064707	0.044671
H	1.729104	-0.524642	2.313481
O	2.330021	-0.512279	-0.988353
H	2.812685	-1.107481	-1.564492
O	-1.308131	0.204084	0.870721
H	-0.168557	1.274527	0.959438
H	1.448444	-0.901625	-0.861112
H	-2.172149	0.529128	1.138288
O	2.310409	0.167366	1.922648
H	2.661691	-0.209701	1.104595
O	0.371462	-1.545190	2.775242
H	0.328350	-2.366897	2.279683
H	-0.386017	-1.041789	2.451680
O	1.416992	2.148082	-1.297100
H	1.892918	1.311642	-1.436932
H	0.617146	2.114717	-1.877751
O	-0.871220	1.863953	-2.620208
H	-1.313269	1.109138	-2.198954
H	-0.926762	1.713089	-3.564644
B	-1.441649	-0.869128	-0.133697
F	-0.145206	-1.411444	-0.322294
F	-2.307294	-1.838270	0.312150
F	-1.890463	-0.354061	-1.367848

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	H2	1.036544
O1	H3	1.062558
O1	H8	1.011611
H4	O11	0.984653
O5	H6	0.958732
O5	H9	0.972090
O7	H10	0.961131
O7	B22	1.475963
O11	H12	0.966845
O13	H14	0.960541
O13	H15	0.965339
O16	H17	0.972466
O16	H18	0.988950
O19	H20	0.970880
O19	H21	0.958021
B22	F24	1.373811
B22	F23	1.417900
B22	F25	1.410623

Total SCF energy

	Value	Units
Total Energy	-857.98148653	Eh
Nuclear Repulsion	820.57678163	Eh
Electronic Energy	-1678.55826815	Eh
One Electron Energy	-2824.23301001	Eh
Two Electron Energy	1145.67474186	Eh
Potential Energy	-1710.77860030	Eh
Kinetic Energy	852.79711378	Eh
Virial Ratio	2.00607926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.05044	-13.30466	0.74578
y	9.23107	-9.52941	-0.29834
z	1.65389	-2.73077	-1.07688
μ [Debye]			3.41480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98148653	Eh
Dispersion correction	-0.01046713	Eh
Final Single Point Energy	-857.9012768	Eh
Nuclear Repulsion	820.57678163	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.657184	1.850213	1.038102
H	1.374771	1.239915	1.470230
H	0.978884	2.066280	0.049926
H	1.732012	-0.529373	2.309124
O	2.331784	-0.510868	-0.986861
H	2.814939	-1.105937	-1.562787
O	-1.310196	0.206869	0.876639
H	-0.171085	1.273709	0.962313
H	1.449518	-0.899283	-0.861637
H	-2.172292	0.532460	1.149757
O	2.310045	0.167340	1.921832
H	2.663497	-0.203739	1.101901
O	0.379126	-1.555756	2.773510
H	0.336274	-2.372017	2.268264
H	-0.379763	-1.049620	2.457931
O	1.410854	2.150816	-1.294663
H	1.891124	1.317106	-1.434218
H	0.612755	2.114480	-1.877962
O	-0.865512	1.857582	-2.633118
H	-1.311919	1.108747	-2.205262
H	-0.907057	1.689365	-3.575818
B	-1.448320	-0.861530	-0.131194
F	-0.152872	-1.406655	-0.324185
F	-2.317408	-1.829632	0.313151
F	-1.897763	-0.342708	-1.363394

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	H2	1.036402
O1	H3	1.061446
O1	H8	1.011993
H4	O11	0.984645
O5	H6	0.958768
O5	H9	0.972081
O7	H10	0.961152
O7	B22	1.475223
O11	H12	0.966910
O13	H14	0.960933
O13	H15	0.965234
O16	H17	0.972218
O16	H18	0.989202
O19	H20	0.971130
O19	H21	0.958492
B22	F24	1.374765
B22	F23	1.418659
B22	F25	1.410494

Total SCF energy

	Value	Units
Total Energy	-857.98136841	Eh
Nuclear Repulsion	820.23030205	Eh
Electronic Energy	-1678.21167046	Eh
One Electron Energy	-2823.53675294	Eh
Two Electron Energy	1145.32508248	Eh
Potential Energy	-1710.77314323	Eh
Kinetic Energy	852.79177481	Eh
Virial Ratio	2.00608542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12831	-13.36170	0.76661
y	9.16231	-9.47055	-0.30824
z	1.64143	-2.71367	-1.07223
μ [Debye]			3.44072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98136841	Eh
Dispersion correction	-0.01045797	Eh
Final Single Point Energy	-857.90128095	Eh
Nuclear Repulsion	820.23030205	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.652587	1.850920	1.044974
H	1.372786	1.240132	1.472024
H	0.967698	2.068296	0.056338
H	1.737740	-0.531620	2.305226
O	2.332811	-0.509046	-0.982907
H	2.816727	-1.103946	-1.558375
O	-1.315418	0.213455	0.886279
H	-0.177104	1.274126	0.973145
H	1.449520	-0.895324	-0.861901
H	-2.175634	0.538029	1.166460
O	2.311794	0.168308	1.918169
H	2.664581	-0.199403	1.096439
O	0.393485	-1.572281	2.764014
H	0.349429	-2.380447	2.246214
H	-0.372000	-1.065807	2.465229
O	1.403140	2.155338	-1.290306
H	1.889830	1.325850	-1.430318
H	0.608625	2.114759	-1.878739
O	-0.855397	1.846280	-2.653667
H	-1.310833	1.108442	-2.215223
H	-0.874430	1.650852	-3.593109
B	-1.458305	-0.849728	-0.125619
F	-0.164576	-1.397533	-0.322916
F	-2.330445	-1.816434	0.316305
F	-1.908054	-0.325275	-1.355385

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	H2	1.036398
O1	H3	1.060164
O1	H8	1.013034
H4	O11	0.984505
O5	H6	0.958772
O5	H9	0.971626
O7	H10	0.961156
O7	B22	1.474691
O11	H12	0.966908
O13	H14	0.960828
O13	H15	0.965275
O16	H17	0.971865
O16	H18	0.989522
O19	H20	0.971628
O19	H21	0.959742
B22	F24	1.374935
B22	F23	1.418715
B22	F25	1.410549

Total SCF energy

	Value	Units
Total Energy	-857.98123819	Eh
Nuclear Repulsion	819.92444376	Eh
Electronic Energy	-1677.90568196	Eh
One Electron Energy	-2822.93340207	Eh
Two Electron Energy	1145.02772011	Eh
Potential Energy	-1710.77032408	Eh
Kinetic Energy	852.78908588	Eh
Virial Ratio	2.00608844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23070	-13.44303	0.78767
y	9.04890	-9.38000	-0.33110
z	1.61043	-2.67101	-1.06058
μ [Debye]			3.46178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98123819	Eh
Dispersion correction	-0.01044638	Eh
Final Single Point Energy	-857.90127765	Eh
Nuclear Repulsion	819.92444376	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.651600	1.851115	1.045841
H	1.372623	1.240264	1.471510
H	0.966285	2.069509	0.057448
H	1.738837	-0.532356	2.303215
O	2.331230	-0.508757	-0.981613
H	2.815197	-1.104286	-1.556337
O	-1.317252	0.215266	0.887804
H	-0.178307	1.274034	0.974201
H	1.447556	-0.893938	-0.861574
H	-2.177222	0.539177	1.169243
O	2.312068	0.168822	1.917542
H	2.664225	-0.197249	1.094794
O	0.395847	-1.575644	2.761763
H	0.353517	-2.380616	2.239375
H	-0.370157	-1.069710	2.464826
O	1.403208	2.157538	-1.289314
H	1.891022	1.328680	-1.428267
H	0.609608	2.114791	-1.878796
O	-0.851560	1.842503	-2.656811
H	-1.309454	1.106403	-2.218823
H	-0.868542	1.646359	-3.594793
B	-1.460863	-0.848427	-0.123496
F	-0.167636	-1.396549	-0.321282
F	-2.332348	-1.814998	0.319086
F	-1.910929	-0.323950	-1.353039

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	H2	1.036440
O1	H3	1.060020
O1	H8	1.013361
H4	O11	0.984372
O5	H6	0.958742
O5	H9	0.971418
O7	H10	0.961080
O7	B22	1.474718
O11	H12	0.966921
O13	H14	0.960552
O13	H15	0.964833
O16	H17	0.971739
O16	H18	0.989504
O19	H20	0.971259
O19	H21	0.958421
B22	F24	1.374636
B22	F23	1.418447
B22	F25	1.410465

Total SCF energy

	Value	Units
Total Energy	-857.98122302	Eh
Nuclear Repulsion	819.91787935	Eh
Electronic Energy	-1677.89910237	Eh
One Electron Energy	-2822.91555367	Eh
Two Electron Energy	1145.01645130	Eh
Potential Energy	-1710.77718115	Eh
Kinetic Energy	852.79595813	Eh
Virial Ratio	2.00608031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25437	-13.46264	0.79173
y	9.03930	-9.36997	-0.33066
z	1.58949	-2.65593	-1.06644
μ [Debye]			3.47909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98122302	Eh
Dispersion correction	-0.01044592	Eh
Final Single Point Energy	-857.90128186	Eh
Nuclear Repulsion	819.91787935	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF34_orca
O	0.651600	1.851115	1.045841
H	1.372623	1.240264	1.471510
H	0.966285	2.069509	0.057448
H	1.738837	-0.532356	2.303215
O	2.331230	-0.508757	-0.981613
H	2.815197	-1.104286	-1.556337
O	-1.317252	0.215266	0.887804
H	-0.178307	1.274034	0.974201
H	1.447556	-0.893938	-0.861574
H	-2.177222	0.539177	1.169243
O	2.312068	0.168822	1.917542
H	2.664225	-0.197249	1.094794
O	0.395847	-1.575644	2.761763
H	0.353517	-2.380616	2.239375
H	-0.370157	-1.069710	2.464826
O	1.403208	2.157538	-1.289314
H	1.891022	1.328680	-1.428267
H	0.609608	2.114791	-1.878796
O	-0.851560	1.842503	-2.656811
H	-1.309454	1.106403	-2.218823
H	-0.868542	1.646359	-3.594793
B	-1.460863	-0.848427	-0.123496
F	-0.167636	-1.396549	-0.321282
F	-2.332348	-1.814998	0.319086
F	-1.910929	-0.323950	-1.353039

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	H2	1.036440
O1	H3	1.060020
O1	H8	1.013361
H4	O11	0.984372
O5	H6	0.958742
O5	H9	0.971418
O7	H10	0.961080
O7	B22	1.474718
O11	H12	0.966921
O13	H14	0.960552
O13	H15	0.964833
O16	H17	0.971739
O16	H18	0.989504
O19	H20	0.971259
O19	H21	0.958421
B22	F24	1.374636
B22	F23	1.418447
B22	F25	1.410465

Total SCF energy

	Value	Units
Total Energy	-857.98121208	Eh
Nuclear Repulsion	819.91787935	Eh
Electronic Energy	-1677.89909143	Eh
One Electron Energy	-2822.91487843	Eh
Two Electron Energy	1145.01578700	Eh
Potential Energy	-1710.77647782	Eh
Kinetic Energy	852.79526574	Eh
Virial Ratio	2.00608112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25437	-13.46263	0.79175
y	9.03930	-9.36993	-0.33063
z	1.58949	-2.65589	-1.06641
μ [Debye]			3.47901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98121208	Eh
Dispersion correction	-0.01044592	Eh
Final Single Point Energy	-857.90127092	Eh
Nuclear Repulsion	819.91787935	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