/6H2O/6Agua-BF3/basicity/gas CONF80

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.512644	-0.027827	-0.381557
F	0.193610	-1.002913	0.301431
F	-1.469025	0.559439	0.415252
F	0.364900	0.951093	-0.897282
O	-1.158323	-0.705106	-1.571445
H	-2.014885	-1.419658	-1.332472
H	1.904243	1.118747	-0.465619
H	1.842099	-0.991015	1.645207
H	3.525179	3.861510	1.366100
H	-3.337582	-0.480525	1.460829
O	2.822075	1.105567	-0.086308
H	3.122653	2.040189	0.189171
O	-2.977506	-2.159144	-1.016981
H	-3.397196	-1.847427	-0.155508
H	2.847249	0.414624	0.691501
H	-2.748135	-3.090943	-0.930762
O	3.568143	3.450674	0.498565
H	4.304581	3.847711	0.025207
O	2.702986	-0.570144	1.757878
H	3.352792	-1.275591	1.825396
O	-3.876631	-1.235625	1.209373
H	-4.795054	-0.979599	1.328149
H	-1.398156	-0.104292	-2.292480

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384218
B1	F3	1.376390
B1	O5	1.513751
B1	F4	1.412211
O5	H23	0.968705
O5	H6	1.140785
H6	O13	1.254198
H7	O11	0.993210
H8	O19	0.964859
H9	O17	0.960859
H10	O21	0.961239
O11	H12	1.019683
O11	H15	1.040684
O13	H16	0.963480
O13	H14	1.007692
O17	H18	0.961274
O19	H20	0.961489
O21	H22	0.960811

Total SCF energy

	Value	Units
Total Energy	-782.04998653	Eh
Nuclear Repulsion	653.50158334	Eh
Electronic Energy	-1435.55156988	Eh
One Electron Energy	-2372.78273004	Eh
Two Electron Energy	937.23116017	Eh
Potential Energy	-1559.36042783	Eh
Kinetic Energy	777.31044129	Eh
Virial Ratio	2.00609736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.37114	-2.95565	1.41549
y	0.14855	0.48680	0.63535
z	3.19526	-2.54873	0.64653
μ [Debye]			4.27240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04998653	Eh
Dispersion correction	-0.00741702	Eh
Final Single Point Energy	-781.9848875	Eh
Nuclear Repulsion	653.50158334	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.512400	-0.018948	-0.386793
F	0.184740	-0.989144	0.310398
F	-1.469178	0.578573	0.399443
F	0.370652	0.951921	-0.910256
O	-1.157812	-0.706356	-1.569487
H	-2.013215	-1.421991	-1.328119
H	1.906778	1.111915	-0.473821
H	1.840570	-0.991008	1.654680
H	3.527129	3.857212	1.372608
H	-3.334954	-0.485699	1.462837
O	2.820341	1.107009	-0.085553
H	3.110790	2.043426	0.192691
O	-2.977499	-2.160252	-1.014646
H	-3.398883	-1.847554	-0.154835
H	2.844546	0.415534	0.690637
H	-2.748362	-3.091305	-0.926311
O	3.567817	3.448347	0.504042
H	4.305835	3.843154	0.031259
O	2.705392	-0.571405	1.753679
H	3.356498	-1.277375	1.812801
O	-3.875945	-1.241626	1.213506
H	-4.793384	-0.981176	1.329071
H	-1.394109	-0.113453	-2.294184

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383242
B1	F3	1.374999
B1	O5	1.512565
B1	F4	1.412933
O5	H23	0.965689
O5	H6	1.141099
H6	O13	1.254248
H7	O11	0.992660
H8	O19	0.966325
H9	O17	0.960850
H10	O21	0.962425
O11	H12	1.019145
O11	H15	1.039805
O13	H16	0.962895
O13	H14	1.007283
O17	H18	0.961284
O19	H20	0.962200
O21	H22	0.960668

Total SCF energy

	Value	Units
Total Energy	-782.04998160	Eh
Nuclear Repulsion	653.51807262	Eh
Electronic Energy	-1435.56805422	Eh
One Electron Energy	-2372.81146654	Eh
Two Electron Energy	937.24341232	Eh
Potential Energy	-1559.37215992	Eh
Kinetic Energy	777.32217832	Eh
Virial Ratio	2.00608217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.37702	-2.96349	1.41353
y	0.05383	0.55183	0.60566
z	3.24384	-2.58846	0.65538
μ [Debye]			4.24899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0499816	Eh
Dispersion correction	-0.00741498	Eh
Final Single Point Energy	-781.984959	Eh
Nuclear Repulsion	653.51807262	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.513959	0.005848	-0.402252
F	0.165906	-0.948003	0.331768
F	-1.470541	0.634490	0.356578
F	0.383107	0.954351	-0.948528
O	-1.156048	-0.710769	-1.567544
H	-2.010274	-1.427038	-1.319615
H	1.903900	1.110623	-0.482132
H	1.838058	-0.989322	1.678327
H	3.524921	3.841165	1.390792
H	-3.330184	-0.494557	1.471050
O	2.813235	1.106657	-0.085732
H	3.104848	2.040983	0.196026
O	-2.974695	-2.164747	-1.005465
H	-3.395746	-1.853612	-0.145570
H	2.834538	0.411765	0.685948
H	-2.745767	-3.095146	-0.916599
O	3.561096	3.441386	0.517726
H	4.304236	3.832687	0.050000
O	2.711109	-0.575849	1.746315
H	3.362371	-1.284954	1.780542
O	-3.872089	-1.252862	1.225426
H	-4.788573	-0.985368	1.332993
H	-1.384191	-0.137740	-2.306379

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.382329
B1	F3	1.373340
B1	O5	1.511199
B1	F4	1.415204
O5	H23	0.962439
O5	H6	1.142021
H6	O13	1.254198
H7	O11	0.991987
H8	O19	0.968401
H9	O17	0.960925
H10	O21	0.963856
O11	H12	1.018524
O11	H15	1.038662
O13	H16	0.962262
O13	H14	1.006732
O17	H18	0.961323
O19	H20	0.963402
O21	H22	0.960764

Total SCF energy

	Value	Units
Total Energy	-782.04970112	Eh
Nuclear Repulsion	653.35725362	Eh
Electronic Energy	-1435.40695473	Eh
One Electron Energy	-2372.49748315	Eh
Two Electron Energy	937.09052842	Eh
Potential Energy	-1559.38097693	Eh
Kinetic Energy	777.33127581	Eh
Virial Ratio	2.00607003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.40114	-2.98899	1.41215
y	-0.22096	0.74032	0.51935
z	3.39360	-2.70954	0.68406
μ [Debye]			4.20115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04970112	Eh
Dispersion correction	-0.007406	Eh
Final Single Point Energy	-781.98496129	Eh
Nuclear Repulsion	653.35725362	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.518532	0.034418	-0.417404
F	0.145015	-0.902712	0.352936
F	-1.473413	0.698118	0.313472
F	0.395258	0.958157	-0.984000
O	-1.153713	-0.713628	-1.566945
H	-2.006237	-1.430799	-1.312577
H	1.902501	1.102755	-0.497662
H	1.837750	-0.987951	1.694025
H	3.521672	3.822983	1.410219
H	-3.327400	-0.498086	1.482017
O	2.806172	1.103986	-0.086853
H	3.090965	2.038822	0.200209
O	-2.967355	-2.170899	-0.994278
H	-3.387866	-1.861145	-0.133772
H	2.823639	0.406750	0.682612
H	-2.737647	-3.101229	-0.905402
O	3.553704	3.433161	0.532350
H	4.301940	3.821259	0.069998
O	2.715065	-0.581887	1.742118
H	3.363337	-1.295231	1.750501
O	-3.864124	-1.260708	1.238079
H	-4.781819	-0.994114	1.339183
H	-1.373759	-0.161805	-2.325099

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.382726
B1	F3	1.373490
B1	O5	1.511447
B1	F4	1.417511
O5	H23	0.963186
O5	H6	1.142731
H6	O13	1.254117
H7	O11	0.992667
H8	O19	0.967927
H9	O17	0.961063
H10	O21	0.963935
O11	H12	1.018543
O11	H15	1.038518
O13	H16	0.962382
O13	H14	1.006602
O17	H18	0.961377
O19	H20	0.963943
O21	H22	0.960967

Total SCF energy

	Value	Units
Total Energy	-782.04927593	Eh
Nuclear Repulsion	653.04649605	Eh
Electronic Energy	-1435.09577197	Eh
One Electron Energy	-2371.89231359	Eh
Two Electron Energy	936.79654162	Eh
Potential Energy	-1559.37253992	Eh
Kinetic Energy	777.32326400	Eh
Virial Ratio	2.00607985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.43111	-3.03391	1.39720
y	-0.53725	0.95466	0.41741
z	3.52861	-2.83199	0.69662
μ [Debye]			4.10772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04927593	Eh
Dispersion correction	-0.00739497	Eh
Final Single Point Energy	-781.98490342	Eh
Nuclear Repulsion	653.04649605	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.523251	0.048435	-0.422994
F	0.126940	-0.885226	0.362388
F	-1.474422	0.731991	0.293880
F	0.403329	0.955910	-0.995433
O	-1.153774	-0.711148	-1.567672
H	-2.004055	-1.430012	-1.311320
H	1.900281	1.101811	-0.502975
H	1.837946	-0.986896	1.697439
H	3.514261	3.811266	1.418958
H	-3.328245	-0.492154	1.487741
O	2.803722	1.099801	-0.090540
H	3.090864	2.033656	0.198401
O	-2.959281	-2.174894	-0.987823
H	-3.377989	-1.865624	-0.126124
H	2.819713	0.402613	0.679516
H	-2.726154	-3.104825	-0.898997
O	3.546332	3.428781	0.537872
H	4.297283	3.817425	0.080472
O	2.715439	-0.585569	1.740894
H	3.358431	-1.302245	1.739736
O	-3.856055	-1.259971	1.243374
H	-4.776681	-1.003028	1.343481
H	-1.369544	-0.169743	-2.336493

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.382496
B1	F3	1.373275
B1	O5	1.511560
B1	F4	1.417656
O5	H23	0.964760
O5	H6	1.142567
H6	O13	1.253777
H7	O11	0.993133
H8	O19	0.965891
H9	O17	0.961060
H10	O21	0.963245
O11	H12	1.018834
O11	H15	1.038900
O13	H16	0.962814
O13	H14	1.006722
O17	H18	0.961346
O19	H20	0.962842
O21	H22	0.961038

Total SCF energy

	Value	Units
Total Energy	-782.04905927	Eh
Nuclear Repulsion	653.09273078	Eh
Electronic Energy	-1435.14179005	Eh
One Electron Energy	-2371.99240451	Eh
Two Electron Energy	936.85061446	Eh
Potential Energy	-1559.37596581	Eh
Kinetic Energy	777.32690655	Eh
Virial Ratio	2.00607486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.46063	-3.07106	1.38956
y	-0.68127	1.05231	0.37104
z	3.58089	-2.87879	0.70210
μ [Debye]			4.06807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04905927	Eh
Dispersion correction	-0.00739173	Eh
Final Single Point Energy	-781.98490177	Eh
Nuclear Repulsion	653.09273078	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.526538	0.051236	-0.423355
F	0.110832	-0.889641	0.361819
F	-1.470803	0.745735	0.289415
F	0.411225	0.947074	-0.991796
O	-1.156531	-0.703172	-1.571149
H	-2.001799	-1.426332	-1.313882
H	1.899619	1.100075	-0.506273
H	1.834372	-0.981334	1.699960
H	3.502295	3.803995	1.421639
H	-3.332179	-0.475939	1.488323
O	2.805529	1.094583	-0.096645
H	3.093344	2.028237	0.194131
O	-2.949077	-2.177757	-0.983524
H	-3.364890	-1.867059	-0.120673
H	2.821672	0.398916	0.675302
H	-2.709149	-3.106395	-0.893001
O	3.538307	3.426910	0.538579
H	4.290136	3.819289	0.086035
O	2.713631	-0.587827	1.741227
H	3.346606	-1.311316	1.737685
O	-3.846142	-1.251992	1.244353
H	-4.771732	-1.013730	1.347621
H	-1.373681	-0.163098	-2.341960

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.381299
B1	F3	1.371862
B1	O5	1.511110
B1	F4	1.415998
O5	H23	0.965911
O5	H6	1.141764
H6	O13	1.253440
H7	O11	0.994232
H8	O19	0.964182
H9	O17	0.960877
H10	O21	0.962257
O11	H12	1.019362
O11	H15	1.039286
O13	H16	0.963394
O13	H14	1.006949
O17	H18	0.961251
O19	H20	0.961304
O21	H22	0.961327

Total SCF energy

	Value	Units
Total Energy	-782.04899551	Eh
Nuclear Repulsion	653.50516871	Eh
Electronic Energy	-1435.55416423	Eh
One Electron Energy	-2372.81533514	Eh
Two Electron Energy	937.26117092	Eh
Potential Energy	-1559.38798012	Eh
Kinetic Energy	777.33898461	Eh
Virial Ratio	2.00605915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.46486	-3.09585	1.36901
y	-0.69487	1.05953	0.36466
z	3.59101	-2.88363	0.70737
μ [Debye]			4.02500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04899551	Eh
Dispersion correction	-0.00739539	Eh
Final Single Point Energy	-781.98492462	Eh
Nuclear Repulsion	653.50516871	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.523911	0.047664	-0.424499
F	0.102983	-0.905294	0.353369
F	-1.458322	0.749839	0.291602
F	0.422422	0.935178	-0.989064
O	-1.161760	-0.693568	-1.576524
H	-2.000057	-1.422625	-1.316504
H	1.902399	1.095278	-0.509139
H	1.825063	-0.971053	1.706223
H	3.487727	3.800140	1.422501
H	-3.337254	-0.456795	1.483629
O	2.810555	1.089743	-0.101510
H	3.095216	2.024073	0.190764
O	-2.940298	-2.179863	-0.979414
H	-3.353866	-1.865771	-0.116756
H	2.826263	0.396622	0.672236
H	-2.691892	-3.106008	-0.884361
O	3.529020	3.426945	0.538103
H	4.280863	3.824377	0.090051
O	2.710004	-0.589224	1.742262
H	3.331161	-1.323080	1.735282
O	-3.837512	-1.243108	1.244712
H	-4.767642	-1.024247	1.352661
H	-1.386150	-0.148678	-2.341772

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.380653
B1	F3	1.370757
B1	O5	1.511105
B1	F4	1.414907
O5	H23	0.965847
O5	H6	1.140998
H6	O13	1.253432
H7	O11	0.995459
H8	O19	0.964475
H9	O17	0.960801
H10	O21	0.962095
O11	H12	1.019524
O11	H15	1.038916
O13	H16	0.963579
O13	H14	1.006912
O17	H18	0.961234
O19	H20	0.961472
O21	H22	0.961611

Total SCF energy

	Value	Units
Total Energy	-782.04897466	Eh
Nuclear Repulsion	653.89446514	Eh
Electronic Energy	-1435.94343980	Eh
One Electron Energy	-2373.58458647	Eh
Two Electron Energy	937.64114667	Eh
Potential Energy	-1559.39280276	Eh
Kinetic Energy	777.34382810	Eh
Virial Ratio	2.00605285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.40836	-3.07857	1.32979
y	-0.63938	1.01932	0.37994
z	3.61192	-2.89388	0.71804
μ [Debye]			3.96087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04897466	Eh
Dispersion correction	-0.00740146	Eh
Final Single Point Energy	-781.98493489	Eh
Nuclear Repulsion	653.89446514	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.501558	0.019775	-0.430202
F	0.103431	-0.983238	0.300192
F	-1.393702	0.735316	0.321887
F	0.463686	0.890402	-0.982571
O	-1.185258	-0.660357	-1.596846
H	-2.000694	-1.408341	-1.326800
H	1.920999	1.073720	-0.518260
H	1.789767	-0.937901	1.716316
H	3.437133	3.798885	1.420065
H	-3.355897	-0.393798	1.460607
O	2.833960	1.075630	-0.112360
H	3.100899	2.014227	0.183381
O	-2.918387	-2.184570	-0.966626
H	-3.325601	-1.859074	-0.105610
H	2.845473	0.392011	0.666985
H	-2.639712	-3.100957	-0.854364
O	3.497665	3.432510	0.533968
H	4.246735	3.848365	0.097729
O	2.690169	-0.590489	1.750003
H	3.275868	-1.354876	1.742794
O	-3.817076	-1.211406	1.243363
H	-4.758919	-1.049887	1.369053
H	-1.444038	-0.085211	-2.328875

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.380407
B1	F3	1.368780
B1	O5	1.513633
B1	F4	1.412373
O5	H23	0.966243
O5	H6	1.139009
H6	O13	1.254758
H7	O11	0.999128
H8	O19	0.965688
H9	O17	0.960761
H10	O21	0.963516
O11	H12	1.019649
O11	H15	1.036748
O13	H16	0.964379
O13	H14	1.006538
O17	H18	0.961429
O19	H20	0.963007
O21	H22	0.963823

Total SCF energy

	Value	Units
Total Energy	-782.04872982	Eh
Nuclear Repulsion	654.89593725	Eh
Electronic Energy	-1436.94466707	Eh
One Electron Energy	-2375.55080783	Eh
Two Electron Energy	938.60614076	Eh
Potential Energy	-1559.38308732	Eh
Kinetic Energy	777.33435750	Eh
Virial Ratio	2.00606479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08158	-2.90784	1.17374
y	-0.28431	0.76919	0.48488
z	3.69635	-2.93989	0.75646
μ [Debye]			3.75723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04872982	Eh
Dispersion correction	-0.00742296	Eh
Final Single Point Energy	-781.98473617	Eh
Nuclear Repulsion	654.89593725	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.477468	-0.013028	-0.431546
F	0.132051	-1.051863	0.247090
F	-1.339164	0.691490	0.367028
F	0.485134	0.862097	-0.977354
O	-1.202127	-0.642260	-1.607477
H	-2.006230	-1.399163	-1.333260
H	1.938126	1.060368	-0.520724
H	1.769256	-0.926015	1.709593
H	3.408164	3.810959	1.410310
H	-3.364019	-0.370191	1.445670
O	2.851832	1.070631	-0.113005
H	3.106860	2.012723	0.181164
O	-2.914574	-2.183435	-0.963454
H	-3.321284	-1.851982	-0.104911
H	2.858414	0.393783	0.670144
H	-2.619923	-3.093489	-0.840888
O	3.480920	3.441328	0.526551
H	4.225632	3.868236	0.093380
O	2.672447	-0.587695	1.758288
H	3.246930	-1.360269	1.765330
O	-3.818185	-1.192155	1.236936
H	-4.758977	-1.042946	1.371029
H	-1.488848	-0.036413	-2.306187

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.382475
B1	F3	1.369885
B1	O5	1.517853
B1	F4	1.410799
O5	H23	0.968223
O5	H6	1.137840
H6	O13	1.255758
H7	O11	1.000599
H8	O19	0.965705
H9	O17	0.960703
H10	O21	0.962009
O11	H12	1.019368
O11	H15	1.035127
O13	H16	0.964386
O13	H14	1.006166
O17	H18	0.961501
O19	H20	0.962783
O21	H22	0.961943

Total SCF energy

	Value	Units
Total Energy	-782.04847606	Eh
Nuclear Repulsion	655.18129427	Eh
Electronic Energy	-1437.22977033	Eh
One Electron Energy	-2376.08489832	Eh
Two Electron Energy	938.85512798	Eh
Potential Energy	-1559.37469137	Eh
Kinetic Energy	777.32621531	Eh
Virial Ratio	2.00607501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.79218	-2.70686	1.08532
y	0.09979	0.50583	0.60561
z	3.72947	-2.95028	0.77919
μ [Debye]			3.72860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04847606	Eh
Dispersion correction	-0.00743666	Eh
Final Single Point Energy	-781.9845074	Eh
Nuclear Repulsion	655.18129427	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF80_orca
B	-0.477468	-0.013028	-0.431546
F	0.132051	-1.051863	0.247090
F	-1.339164	0.691490	0.367028
F	0.485134	0.862097	-0.977354
O	-1.202127	-0.642260	-1.607477
H	-2.006230	-1.399163	-1.333260
H	1.938126	1.060368	-0.520724
H	1.769256	-0.926015	1.709593
H	3.408164	3.810959	1.410310
H	-3.364019	-0.370191	1.445670
O	2.851832	1.070631	-0.113005
H	3.106860	2.012723	0.181164
O	-2.914574	-2.183435	-0.963454
H	-3.321284	-1.851982	-0.104911
H	2.858414	0.393783	0.670144
H	-2.619923	-3.093489	-0.840888
O	3.480920	3.441328	0.526551
H	4.225632	3.868236	0.093380
O	2.672447	-0.587695	1.758288
H	3.246930	-1.360269	1.765330
O	-3.818185	-1.192155	1.236936
H	-4.758977	-1.042946	1.371029
H	-1.488848	-0.036413	-2.306187

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.382475
B1	F3	1.369885
B1	O5	1.517853
B1	F4	1.410799
O5	H23	0.968223
O5	H6	1.137840
H6	O13	1.255758
H7	O11	1.000599
H8	O19	0.965705
H9	O17	0.960703
H10	O21	0.962009
O11	H12	1.019368
O11	H15	1.035127
O13	H16	0.964386
O13	H14	1.006166
O17	H18	0.961501
O19	H20	0.962783
O21	H22	0.961943

Total SCF energy

	Value	Units
Total Energy	-782.04847386	Eh
Nuclear Repulsion	655.18129427	Eh
Electronic Energy	-1437.22976813	Eh
One Electron Energy	-2376.08486059	Eh
Two Electron Energy	938.85509246	Eh
Potential Energy	-1559.37455394	Eh
Kinetic Energy	777.32608008	Eh
Virial Ratio	2.00607518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.79218	-2.70685	1.08533
y	0.09979	0.50583	0.60561
z	3.72947	-2.95030	0.77917
μ [Debye]			3.72859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04847386	Eh
Dispersion correction	-0.00743666	Eh
Final Single Point Energy	-781.9845052	Eh
Nuclear Repulsion	655.18129427	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498501
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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