/6H2O/6Agua-BF3/basicity/gas CONF31

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.399929	-0.472976	-0.125085
F	-1.112404	-0.139062	-1.259679
F	0.936950	-0.773852	-0.456536
F	-0.453874	0.533192	0.821361
O	-0.980628	-1.709186	0.529475
H	-2.116481	-1.675735	0.706959
H	2.135030	0.287825	-0.535467
H	5.409590	0.413830	1.181254
H	1.442748	3.550305	0.785073
H	-3.365223	0.176971	-1.587569
O	2.771681	1.045477	-0.457427
H	2.335776	1.765715	0.157179
O	-3.350074	-1.589347	0.823152
H	-3.743837	-1.031398	0.082458
H	3.686157	0.737981	-0.125422
H	-3.654137	-1.251856	1.671867
O	1.614162	2.642034	1.054111
H	0.758163	2.240177	1.259983
O	5.061298	0.271377	0.296630
H	5.794299	0.365390	-0.318020
O	-4.155620	-0.099067	-1.113338
H	-4.779023	-0.418967	-1.772063
H	-0.682587	-2.554195	0.173346

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	F3	1.409834
B1	F2	1.380733
B1	F4	1.382405
B1	O5	1.514554
O5	H6	1.150122
O5	H23	0.964208
H6	O13	1.242061
H7	O11	0.992699
H8	O19	0.961332
H9	O17	0.962663
H10	O21	0.962195
O11	H15	1.020317
O11	H12	1.042351
O13	H14	1.007464
O13	H16	0.962638
O17	H18	0.967784
O19	H20	0.961209
O21	H22	0.961710

Total SCF energy

	Value	Units
Total Energy	-782.05004271	Eh
Nuclear Repulsion	653.58623970	Eh
Electronic Energy	-1435.63628241	Eh
One Electron Energy	-2372.93020189	Eh
Two Electron Energy	937.29391948	Eh
Potential Energy	-1559.36054680	Eh
Kinetic Energy	777.31050408	Eh
Virial Ratio	2.00609736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80532	-2.26254	1.54278
y	3.19822	-2.50600	0.69223
z	2.44391	-2.08258	0.36133
μ [Debye]			4.39511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05004271	Eh
Dispersion correction	-0.00743643	Eh
Final Single Point Energy	-781.98481411	Eh
Nuclear Repulsion	653.5862397	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.397842	-0.469087	-0.119689
F	-1.101734	-0.139292	-1.258117
F	0.940224	-0.774097	-0.448177
F	-0.458792	0.539578	0.823630
O	-0.983650	-1.702259	0.528236
H	-2.119576	-1.677667	0.702488
H	2.138384	0.286628	-0.536457
H	5.408904	0.410828	1.181483
H	1.437032	3.545928	0.774131
H	-3.369142	0.188628	-1.581617
O	2.772403	1.046012	-0.457947
H	2.335654	1.763832	0.157605
O	-3.353479	-1.596850	0.821931
H	-3.747138	-1.034554	0.083906
H	3.687839	0.740953	-0.127602
H	-3.650157	-1.253093	1.670875
O	1.612433	2.641870	1.053504
H	0.759922	2.236724	1.262924
O	5.060820	0.273489	0.296028
H	5.796425	0.359767	-0.317249
O	-4.156486	-0.104868	-1.110964
H	-4.775711	-0.423211	-1.773169
H	-0.684301	-2.544625	0.166482

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	F3	1.411154
B1	F2	1.378494
B1	F4	1.382379
B1	O5	1.511189
O5	H6	1.149477
O5	H23	0.964394
H6	O13	1.242302
H7	O11	0.992375
H8	O19	0.961278
H9	O17	0.962359
H10	O21	0.963102
O11	H15	1.019908
O11	H12	1.041595
O13	H14	1.007881
O13	H16	0.962753
O17	H18	0.966838
O19	H20	0.961596
O21	H22	0.960884

Total SCF energy

	Value	Units
Total Energy	-782.05019356	Eh
Nuclear Repulsion	653.72905660	Eh
Electronic Energy	-1435.77925016	Eh
One Electron Energy	-2373.20573965	Eh
Two Electron Energy	937.42648949	Eh
Potential Energy	-1559.37408971	Eh
Kinetic Energy	777.32389615	Eh
Virial Ratio	2.00608022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.79052	-2.24844	1.54208
y	3.17995	-2.48798	0.69197
z	2.40159	-2.05674	0.34485
μ [Debye]			4.38470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05019356	Eh
Dispersion correction	-0.00743914	Eh
Final Single Point Energy	-781.98495399	Eh
Nuclear Repulsion	653.7290566	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.396117	-0.460486	-0.110170
F	-1.081694	-0.128357	-1.256151
F	0.945434	-0.772793	-0.427956
F	-0.465430	0.549318	0.831440
O	-0.988300	-1.689636	0.528096
H	-2.123998	-1.674220	0.700805
H	2.144351	0.284245	-0.537146
H	5.408619	0.405170	1.181451
H	1.424409	3.537535	0.751661
H	-3.375274	0.206826	-1.567647
O	2.774773	1.046428	-0.460317
H	2.336437	1.761639	0.155271
O	-3.359748	-1.614329	0.818595
H	-3.752764	-1.052306	0.078821
H	3.691739	0.745076	-0.131679
H	-3.649309	-1.256614	1.664820
O	1.609931	2.641658	1.050490
H	0.763694	2.229319	1.268598
O	5.061427	0.276369	0.294372
H	5.801432	0.348883	-0.315969
O	-4.158232	-0.112510	-1.104632
H	-4.769656	-0.429407	-1.774094
H	-0.689700	-2.527168	0.153557

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	F3	1.413606
B1	F2	1.376081
B1	F4	1.382439
B1	O5	1.506278
O5	H6	1.148859
O5	H23	0.964832
H6	O13	1.242795
H7	O11	0.992098
H8	O19	0.961271
H9	O17	0.962451
H10	O21	0.964044
O11	H15	1.019629
O11	H12	1.040487
O13	H14	1.008760
O13	H16	0.963277
O17	H18	0.966288
O19	H20	0.961968
O21	H22	0.960439

Total SCF energy

	Value	Units
Total Energy	-782.05031467	Eh
Nuclear Repulsion	653.85001623	Eh
Electronic Energy	-1435.90033090	Eh
One Electron Energy	-2373.42720442	Eh
Two Electron Energy	937.52687352	Eh
Potential Energy	-1559.38558416	Eh
Kinetic Energy	777.33526949	Eh
Virial Ratio	2.00606565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.75579	-2.22934	1.52644
y	3.11635	-2.43853	0.67781
z	2.30517	-1.99968	0.30549
μ [Debye]			4.31566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05031467	Eh
Dispersion correction	-0.00744408	Eh
Final Single Point Energy	-781.98506039	Eh
Nuclear Repulsion	653.85001623	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.395611	-0.455455	-0.103581
F	-1.068436	-0.119910	-1.256083
F	0.949653	-0.769820	-0.409051
F	-0.471947	0.553602	0.838600
O	-0.991177	-1.684937	0.528023
H	-2.127933	-1.676619	0.696751
H	2.147217	0.284679	-0.536192
H	5.409242	0.401559	1.180180
H	1.414305	3.532875	0.738456
H	-3.377557	0.212701	-1.560701
O	2.777232	1.047551	-0.462628
H	2.338868	1.762027	0.153265
O	-3.364067	-1.621945	0.815898
H	-3.756346	-1.055356	0.078671
H	3.694689	0.746715	-0.134556
H	-3.651010	-1.263794	1.662876
O	1.608615	2.642217	1.047313
H	0.766155	2.224363	1.270673
O	5.063002	0.276305	0.292257
H	5.804608	0.343312	-0.316452
O	-4.159457	-0.113970	-1.102491
H	-4.766290	-0.432240	-1.775796
H	-0.691733	-2.519210	0.146765

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	F3	1.414875
B1	F2	1.376061
B1	F4	1.382653
B1	O5	1.505074
O5	H6	1.149240
O5	H23	0.964902
H6	O13	1.243066
H7	O11	0.992121
H8	O19	0.961238
H9	O17	0.962508
H10	O21	0.963347
O11	H15	1.019736
O11	H12	1.040175
O13	H14	1.009163
O13	H16	0.963317
O17	H18	0.966556
O19	H20	0.961767
O21	H22	0.960667

Total SCF energy

	Value	Units
Total Energy	-782.05027319	Eh
Nuclear Repulsion	653.76368810	Eh
Electronic Energy	-1435.81396129	Eh
One Electron Energy	-2373.24175855	Eh
Two Electron Energy	937.42779726	Eh
Potential Energy	-1559.38439001	Eh
Kinetic Energy	777.33411683	Eh
Virial Ratio	2.00606709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.73398	-2.21915	1.51484
y	3.06673	-2.40805	0.65868
z	2.23252	-1.94944	0.28308
μ [Debye]			4.25986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05027319	Eh
Dispersion correction	-0.007445	Eh
Final Single Point Energy	-781.98508257	Eh
Nuclear Repulsion	653.7636881	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.391170	-0.445351	-0.087969
F	-1.036318	-0.104486	-1.255648
F	0.962404	-0.763074	-0.363052
F	-0.485477	0.562489	0.854816
O	-0.997134	-1.676722	0.528162
H	-2.135442	-1.675107	0.693336
H	2.153911	0.286554	-0.531733
H	5.411172	0.392931	1.175520
H	1.390206	3.523143	0.713584
H	-3.381918	0.226192	-1.547324
O	2.783269	1.051324	-0.468756
H	2.344260	1.765484	0.146521
O	-3.372467	-1.637428	0.808964
H	-3.764367	-1.065115	0.075345
H	3.701879	0.752350	-0.141268
H	-3.661955	-1.284922	1.657305
O	1.604586	2.642834	1.039213
H	0.770099	2.212561	1.271949
O	5.066589	0.273844	0.286184
H	5.810519	0.331750	-0.319980
O	-4.161975	-0.114587	-1.098306
H	-4.760211	-0.434232	-1.779280
H	-0.698442	-2.505748	0.134572

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	F3	1.417315
B1	F2	1.376909
B1	F4	1.383286
B1	O5	1.504355
O5	H6	1.150230
O5	H23	0.965098
H6	O13	1.242988
H7	O11	0.992437
H8	O19	0.961165
H9	O17	0.962776
H10	O21	0.962412
O11	H15	1.020038
O11	H12	1.039865
O13	H14	1.009616
O13	H16	0.963196
O17	H18	0.967300
O19	H20	0.961363
O21	H22	0.961137

Total SCF energy

	Value	Units
Total Energy	-782.05009974	Eh
Nuclear Repulsion	653.49152694	Eh
Electronic Energy	-1435.54162668	Eh
One Electron Energy	-2372.68097495	Eh
Two Electron Energy	937.13934827	Eh
Potential Energy	-1559.37839362	Eh
Kinetic Energy	777.32829388	Eh
Virial Ratio	2.00607440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65676	-2.18033	1.47644
y	2.96911	-2.34753	0.62159
z	2.06404	-1.82604	0.23800
μ [Debye]			4.11652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05009974	Eh
Dispersion correction	-0.00744549	Eh
Final Single Point Energy	-781.98507769	Eh
Nuclear Repulsion	653.49152694	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.382189	-0.435262	-0.068036
F	-0.991629	-0.090110	-1.255338
F	0.981401	-0.754488	-0.302479
F	-0.501973	0.571878	0.873783
O	-1.003645	-1.669664	0.528440
H	-2.143875	-1.673640	0.689149
H	2.161577	0.290379	-0.524298
H	5.414171	0.381711	1.167546
H	1.359121	3.512298	0.689613
H	-3.386935	0.242379	-1.535342
O	2.790482	1.057453	-0.476545
H	2.350715	1.771869	0.137748
O	-3.380817	-1.651139	0.800224
H	-3.773219	-1.071821	0.072286
H	3.710030	0.759970	-0.149481
H	-3.679407	-1.315143	1.652322
O	1.596631	2.642706	1.028285
H	0.771296	2.197676	1.268960
O	5.070317	0.268918	0.277172
H	5.815707	0.318152	-0.327521
O	-4.165072	-0.112688	-1.095243
H	-4.754947	-0.432660	-1.783804
H	-0.705727	-2.494041	0.124672

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	F3	1.419946
B1	F2	1.378489
B1	F4	1.384089
B1	O5	1.505237
O5	H6	1.151507
O5	H23	0.965081
H6	O13	1.242123
H7	O11	0.993078
H8	O19	0.961105
H9	O17	0.962964
H10	O21	0.961903
O11	H15	1.020311
O11	H12	1.039779
O13	H14	1.009694
O13	H16	0.963390
O17	H18	0.968067
O19	H20	0.961085
O21	H22	0.961484

Total SCF energy

	Value	Units
Total Energy	-782.04976542	Eh
Nuclear Repulsion	653.13412859	Eh
Electronic Energy	-1435.18389400	Eh
One Electron Energy	-2371.95899430	Eh
Two Electron Energy	936.77510030	Eh
Potential Energy	-1559.36451974	Eh
Kinetic Energy	777.31475432	Eh
Virial Ratio	2.00609150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.53213	-2.11302	1.41911
y	2.86419	-2.28800	0.57618
z	1.85577	-1.66479	0.19098
μ [Debye]			3.92321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04976542	Eh
Dispersion correction	-0.00744408	Eh
Final Single Point Energy	-781.98498984	Eh
Nuclear Repulsion	653.13412859	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.375481	-0.433996	-0.062215
F	-0.973625	-0.089125	-1.254706
F	0.989695	-0.752180	-0.282963
F	-0.503592	0.573500	0.877669
O	-1.003747	-1.669219	0.528633
H	-2.144207	-1.669956	0.690502
H	2.163533	0.291694	-0.519371
H	5.415596	0.377248	1.163379
H	1.347703	3.509813	0.688741
H	-3.388172	0.246368	-1.536192
O	2.791799	1.060090	-0.478845
H	2.350983	1.775594	0.133855
O	-3.380453	-1.650785	0.797262
H	-3.773984	-1.069868	0.071931
H	3.711429	0.763385	-0.151306
H	-3.689063	-1.329693	1.651838
O	1.590329	2.641523	1.023857
H	0.767166	2.192576	1.263538
O	5.070331	0.265444	0.273482
H	5.814656	0.313919	-0.332503
O	-4.165637	-0.109388	-1.096027
H	-4.755834	-0.427765	-1.784687
H	-0.707406	-2.494423	0.126236

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	F3	1.419041
B1	F2	1.377950
B1	F4	1.383778
B1	O5	1.506518
O5	H6	1.151890
O5	H23	0.964729
H6	O13	1.240995
H7	O11	0.993375
H8	O19	0.961054
H9	O17	0.961820
H10	O21	0.961644
O11	H15	1.020311
O11	H12	1.040032
O13	H14	1.009176
O13	H16	0.963660
O17	H18	0.967780
O19	H20	0.961035
O21	H22	0.961223

Total SCF energy

	Value	Units
Total Energy	-782.04970750	Eh
Nuclear Repulsion	653.22349442	Eh
Electronic Energy	-1435.27320192	Eh
One Electron Energy	-2372.14133266	Eh
Two Electron Energy	936.86813074	Eh
Potential Energy	-1559.37079876	Eh
Kinetic Energy	777.32109126	Eh
Virial Ratio	2.00608322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45832	-2.07108	1.38724
y	2.84445	-2.28297	0.56148
z	1.80014	-1.61452	0.18563
μ [Debye]			3.83312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0497075	Eh
Dispersion correction	-0.00744369	Eh
Final Single Point Energy	-781.98498227	Eh
Nuclear Repulsion	653.22349442	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.365743	-0.437411	-0.060944
F	-0.956738	-0.097859	-1.255574
F	0.998174	-0.754064	-0.271867
F	-0.500660	0.572212	0.874533
O	-1.000202	-1.670904	0.529491
H	-2.140343	-1.665326	0.693564
H	2.162707	0.293321	-0.513566
H	5.417585	0.372483	1.158184
H	1.333387	3.510455	0.692788
H	-3.388489	0.251615	-1.543732
O	2.789767	1.063106	-0.477982
H	2.347761	1.779721	0.133014
O	-3.375090	-1.643342	0.795830
H	-3.770377	-1.063539	0.072129
H	3.708948	0.766415	-0.150315
H	-3.696695	-1.340747	1.652521
O	1.580882	2.640953	1.021346
H	0.760564	2.186179	1.258827
O	5.067594	0.261351	0.270002
H	5.808969	0.310816	-0.340091
O	-4.164667	-0.103076	-1.098405
H	-4.760298	-0.417061	-1.783698
H	-0.705015	-2.500516	0.136058

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	F3	1.415990
B1	F2	1.375395
B1	F4	1.382989
B1	O5	1.507533
O5	H6	1.151900
O5	H23	0.964459
H6	O13	1.239170
H7	O11	0.993499
H8	O19	0.961099
H9	O17	0.961893
H10	O21	0.962587
O11	H15	1.019944
O11	H12	1.040299
O13	H14	1.008051
O13	H16	0.963801
O17	H18	0.967542
O19	H20	0.961404
O21	H22	0.960723

Total SCF energy

	Value	Units
Total Energy	-782.04974976	Eh
Nuclear Repulsion	653.60490419	Eh
Electronic Energy	-1435.65465396	Eh
One Electron Energy	-2372.91703182	Eh
Two Electron Energy	937.26237787	Eh
Potential Energy	-1559.38331682	Eh
Kinetic Energy	777.33356705	Eh
Virial Ratio	2.00606713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.36638	-2.01641	1.34997
y	2.86736	-2.31384	0.55352
z	1.79130	-1.59846	0.19284
μ [Debye]			3.74085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04974976	Eh
Dispersion correction	-0.00744381	Eh
Final Single Point Energy	-781.9849889	Eh
Nuclear Repulsion	653.60490419	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.357746	-0.441019	-0.060238
F	-0.936171	-0.107632	-1.262101
F	1.007929	-0.759947	-0.256568
F	-0.501706	0.573567	0.869294
O	-0.998397	-1.670222	0.531479
H	-2.138532	-1.663515	0.693291
H	2.162788	0.293851	-0.509308
H	5.419403	0.366954	1.152666
H	1.320655	3.509577	0.695215
H	-3.388187	0.255373	-1.549451
O	2.786822	1.066451	-0.476534
H	2.342529	1.783154	0.132659
O	-3.372844	-1.640442	0.793762
H	-3.767491	-1.058033	0.072320
H	3.706777	0.772271	-0.149695
H	-3.697711	-1.345871	1.651182
O	1.571534	2.639958	1.021556
H	0.753709	2.179865	1.256660
O	5.064373	0.259166	0.265968
H	5.803470	0.306741	-0.347451
O	-4.162689	-0.095733	-1.098457
H	-4.764590	-0.406548	-1.779678
H	-0.701893	-2.503153	0.145548

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	F3	1.416096
B1	F2	1.374844
B1	F4	1.383524
B1	O5	1.507151
O5	H6	1.151580
O5	H23	0.964692
H6	O13	1.238609
H7	O11	0.993682
H8	O19	0.961196
H9	O17	0.962121
H10	O21	0.962561
O11	H15	1.019648
O11	H12	1.040277
O13	H14	1.007683
O13	H16	0.963057
O17	H18	0.967366
O19	H20	0.961671
O21	H22	0.960704

Total SCF energy

	Value	Units
Total Energy	-782.04969018	Eh
Nuclear Repulsion	653.75899644	Eh
Electronic Energy	-1435.80868662	Eh
One Electron Energy	-2373.22861444	Eh
Two Electron Energy	937.41992782	Eh
Potential Energy	-1559.38358715	Eh
Kinetic Energy	777.33389696	Eh
Virial Ratio	2.00606662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.28412	-1.96399	1.32013
y	2.89618	-2.34943	0.54675
z	1.78421	-1.59066	0.19355
μ [Debye]			3.66507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04969018	Eh
Dispersion correction	-0.00744442	Eh
Final Single Point Energy	-781.98494961	Eh
Nuclear Repulsion	653.75899644	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF31_orca
B	-0.357746	-0.441019	-0.060238
F	-0.936171	-0.107632	-1.262101
F	1.007929	-0.759947	-0.256568
F	-0.501706	0.573567	0.869294
O	-0.998397	-1.670222	0.531479
H	-2.138532	-1.663515	0.693291
H	2.162788	0.293851	-0.509308
H	5.419403	0.366954	1.152666
H	1.320655	3.509577	0.695215
H	-3.388187	0.255373	-1.549451
O	2.786822	1.066451	-0.476534
H	2.342529	1.783154	0.132659
O	-3.372844	-1.640442	0.793762
H	-3.767491	-1.058033	0.072320
H	3.706777	0.772271	-0.149695
H	-3.697711	-1.345871	1.651182
O	1.571534	2.639958	1.021556
H	0.753709	2.179865	1.256660
O	5.064373	0.259166	0.265968
H	5.803470	0.306741	-0.347451
O	-4.162689	-0.095733	-1.098457
H	-4.764590	-0.406548	-1.779678
H	-0.701893	-2.503153	0.145548

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	F3	1.416096
B1	F2	1.374844
B1	F4	1.383524
B1	O5	1.507151
O5	H6	1.151580
O5	H23	0.964692
H6	O13	1.238609
H7	O11	0.993682
H8	O19	0.961196
H9	O17	0.962121
H10	O21	0.962561
O11	H15	1.019648
O11	H12	1.040277
O13	H14	1.007683
O13	H16	0.963057
O17	H18	0.967366
O19	H20	0.961671
O21	H22	0.960704

Total SCF energy

	Value	Units
Total Energy	-782.04970169	Eh
Nuclear Repulsion	653.75899644	Eh
Electronic Energy	-1435.80869812	Eh
One Electron Energy	-2373.22921968	Eh
Two Electron Energy	937.42052156	Eh
Potential Energy	-1559.38437117	Eh
Kinetic Energy	777.33466948	Eh
Virial Ratio	2.00606564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.28412	-1.96401	1.32010
y	2.89618	-2.34942	0.54676
z	1.78421	-1.59054	0.19366
μ [Debye]			3.66506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04970169	Eh
Dispersion correction	-0.00744442	Eh
Final Single Point Energy	-781.98496112	Eh
Nuclear Repulsion	653.75899644	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498399
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