/6H2O/6Agua-BF3/basicity/water CONF12

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.170459	-0.246280	-0.988091
F	0.110821	-1.131265	0.067114
F	-0.614305	0.978764	-0.445841
F	0.973034	-0.011054	-1.743572
O	-1.211361	-0.886196	-1.796577
H	-2.357644	-1.327160	-1.138025
H	3.466801	0.689801	-0.435586
H	1.608630	-1.079870	1.345392
H	1.547931	3.078755	1.410811
H	-3.966661	0.514974	1.312114
O	3.397789	0.993153	0.483453
H	2.679284	1.764517	0.498419
O	-3.229496	-1.615210	-0.597013
H	-3.261016	-1.018488	0.259912
H	3.013279	0.183567	1.049647
H	-3.110207	-2.536002	-0.309713
O	1.679685	2.790633	0.499974
H	0.850591	2.359433	0.246194
O	2.424764	-0.852485	1.816100
H	2.976081	-1.641047	1.768175
O	-3.240829	-0.118149	1.409042
H	-2.437179	0.406917	1.300496
H	-1.472128	-0.356248	-2.557908

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	1.405622
B1	F3	1.411300
B1	O5	1.465134
B1	F4	1.390561
O5	H23	0.963571
H6	O13	1.065736
H7	O11	0.970267
H8	O19	0.969198
H9	O17	0.964364
H10	O21	0.968025
O11	H12	1.054266
O11	H15	1.060119
O13	H16	0.971920
O13	H14	1.044697
O17	H18	0.968367
O19	H20	0.963368
O21	H22	0.966090

Solvation input


CPCM Dielectric	-0.14869346Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16358180	Eh
Nuclear Repulsion	673.23267329	Eh
Electronic Energy	-1455.39625509	Eh
One Electron Energy	-2411.35054647	Eh
Two Electron Energy	955.95429138	Eh
Potential Energy	-1559.37973675	Eh
Kinetic Energy	777.21615495	Eh
Virial Ratio	2.00636557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92753	0.05589	-0.87164
y	1.30410	-1.36962	-0.06552
z	8.04594	-6.37567	1.67027
μ [Debye]			4.79170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1635818	Eh
Dispersion correction	-0.00792516	Eh
Final Single Point Energy	-782.10139783	Eh
CPCM Dielectric	-0.14869346	Eh
Nuclear Repulsion	673.23267329	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.167658	-0.241710	-0.985142
F	0.115481	-1.118961	0.076404
F	-0.609129	0.987827	-0.448988
F	0.977429	-0.009730	-1.740846
O	-1.209792	-0.884800	-1.790327
H	-2.359398	-1.319664	-1.137727
H	3.484096	0.687086	-0.428001
H	1.607296	-1.079712	1.343432
H	1.531331	3.066223	1.409546
H	-3.963011	0.517430	1.313477
O	3.399039	0.994462	0.488128
H	2.679469	1.763943	0.486724
O	-3.230220	-1.615921	-0.596548
H	-3.271325	-1.016196	0.256813
H	3.011555	0.187643	1.053751
H	-3.106549	-2.533846	-0.308816
O	1.671779	2.785344	0.496668
H	0.845849	2.354197	0.233396
O	2.424999	-0.856145	1.813880
H	2.976277	-1.646074	1.757151
O	-3.244319	-0.120314	1.409668
H	-2.437273	0.401138	1.310188
H	-1.468520	-0.361153	-2.558314

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	1.405922
B1	F3	1.412133
B1	O5	1.465582
B1	F4	1.391448
O5	H23	0.964858
H6	O13	1.067227
H7	O11	0.970055
H8	O19	0.969506
H9	O17	0.965383
H10	O21	0.965654
O11	H12	1.053510
O11	H15	1.058787
O13	H16	0.969882
O13	H14	1.043832
O17	H18	0.968174
O19	H20	0.964942
O21	H22	0.965987

Solvation input


CPCM Dielectric	-0.14847193Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16378419	Eh
Nuclear Repulsion	673.39777518	Eh
Electronic Energy	-1455.56155937	Eh
One Electron Energy	-2411.67305279	Eh
Two Electron Energy	956.11149342	Eh
Potential Energy	-1559.37536517	Eh
Kinetic Energy	777.21158098	Eh
Virial Ratio	2.00637176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95774	0.08466	-0.87308
y	1.24683	-1.33436	-0.08752
z	8.00428	-6.37266	1.63162
μ [Debye]			4.70892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16378419	Eh
Dispersion correction	-0.00792972	Eh
Final Single Point Energy	-782.10151322	Eh
CPCM Dielectric	-0.14847193	Eh
Nuclear Repulsion	673.39777518	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.161799	-0.229174	-0.979239
F	0.125785	-1.092399	0.093341
F	-0.603293	1.007523	-0.455474
F	0.983817	-0.003475	-1.738229
O	-1.204510	-0.881211	-1.776886
H	-2.352158	-1.311853	-1.129061
H	3.517489	0.692565	-0.412950
H	1.606094	-1.077928	1.339426
H	1.495506	3.042980	1.397653
H	-3.960641	0.528328	1.310699
O	3.401725	0.997448	0.501026
H	2.673380	1.756185	0.484161
O	-3.229431	-1.611553	-0.595208
H	-3.274699	-1.017916	0.259892
H	3.012903	0.187253	1.056322
H	-3.112996	-2.530658	-0.316013
O	1.655881	2.773768	0.483114
H	0.837243	2.340049	0.201052
O	2.428186	-0.866390	1.809281
H	2.975879	-1.659325	1.731757
O	-3.256396	-0.121088	1.413675
H	-2.440115	0.389523	1.333406
H	-1.460424	-0.371548	-2.557257

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	1.406517
B1	F3	1.413742
B1	O5	1.465824
B1	F4	1.392638
O5	H23	0.966554
H6	O13	1.069779
H7	O11	0.970416
H8	O19	0.970231
H9	O17	0.966735
H10	O21	0.963486
O11	H12	1.051881
O11	H15	1.056386
O13	H16	0.967606
O13	H14	1.041945
O17	H18	0.968421
O19	H20	0.966811
O21	H22	0.966168

Solvation input


CPCM Dielectric	-0.14831715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16413504	Eh
Nuclear Repulsion	673.74332394	Eh
Electronic Energy	-1455.90745898	Eh
One Electron Energy	-2412.33509291	Eh
Two Electron Energy	956.42763393	Eh
Potential Energy	-1559.37115908	Eh
Kinetic Energy	777.20702405	Eh
Virial Ratio	2.00637811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00585	0.13509	-0.87076
y	1.09431	-1.25165	-0.15734
z	7.93286	-6.37372	1.55914
μ [Debye]			4.55677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16413504	Eh
Dispersion correction	-0.0079399	Eh
Final Single Point Energy	-782.10160638	Eh
CPCM Dielectric	-0.14831715	Eh
Nuclear Repulsion	673.74332394	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.155326	-0.214445	-0.971112
F	0.135242	-1.064550	0.111452
F	-0.601253	1.027537	-0.460291
F	0.989264	0.005069	-1.733928
O	-1.196493	-0.877544	-1.760582
H	-2.342281	-1.302955	-1.121102
H	3.557755	0.699855	-0.392649
H	1.606203	-1.073252	1.330874
H	1.452370	3.015738	1.377856
H	-3.957915	0.544363	1.308534
O	3.407377	1.003768	0.517430
H	2.666843	1.748416	0.483050
O	-3.227809	-1.604253	-0.596046
H	-3.283217	-1.014132	0.259254
H	3.021476	0.188714	1.064476
H	-3.119461	-2.525759	-0.321850
O	1.633114	2.756976	0.463844
H	0.823830	2.315460	0.164769
O	2.433010	-0.879657	1.801902
H	2.973738	-1.675243	1.699136
O	-3.269909	-0.121759	1.420685
H	-2.441466	0.373010	1.362150
H	-1.447649	-0.384206	-2.553404

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	1.406788
B1	F3	1.415029
B1	O5	1.465262
B1	F4	1.392897
O5	H23	0.966969
H6	O13	1.072671
H7	O11	0.971195
H8	O19	0.971059
H9	O17	0.966977
H10	O21	0.964183
O11	H12	1.050749
O11	H15	1.054747
O13	H16	0.967521
O13	H14	1.040601
O17	H18	0.969187
O19	H20	0.967422
O21	H22	0.966716

Solvation input


CPCM Dielectric	-0.14813353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16461522	Eh
Nuclear Repulsion	674.27378339	Eh
Electronic Energy	-1456.43839860	Eh
One Electron Energy	-2413.35655763	Eh
Two Electron Energy	956.91815903	Eh
Potential Energy	-1559.36286183	Eh
Kinetic Energy	777.19824661	Eh
Virial Ratio	2.00639009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03970	0.18576	-0.85393
y	0.92926	-1.15677	-0.22751
z	7.84629	-6.36771	1.47858
μ [Debye]			4.37837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16461522	Eh
Dispersion correction	-0.00795477	Eh
Final Single Point Energy	-782.1016675	Eh
CPCM Dielectric	-0.14813353	Eh
Nuclear Repulsion	674.27378339	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.149259	-0.202616	-0.960514
F	0.140289	-1.040592	0.131608
F	-0.603429	1.042200	-0.462101
F	0.995503	0.013173	-1.722094
O	-1.185996	-0.876268	-1.744892
H	-2.331571	-1.292347	-1.115939
H	3.602244	0.715242	-0.370597
H	1.607824	-1.063129	1.324260
H	1.404395	2.985739	1.354179
H	-3.955031	0.565544	1.300948
O	3.413816	1.012932	0.535093
H	2.659310	1.741258	0.483157
O	-3.226084	-1.590083	-0.597848
H	-3.283306	-1.010087	0.262495
H	3.030774	0.187332	1.066831
H	-3.131568	-2.517325	-0.333307
O	1.605944	2.735903	0.442829
H	0.808003	2.282792	0.127807
O	2.442007	-0.893217	1.793116
H	2.971797	-1.691408	1.659347
O	-3.286176	-0.119306	1.431289
H	-2.443547	0.354858	1.398458
H	-1.428479	-0.399392	-2.549716

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	1.406688
B1	F3	1.415716
B1	O5	1.464199
B1	F4	1.391779
O5	H23	0.966411
H6	O13	1.075741
H7	O11	0.971802
H8	O19	0.971883
H9	O17	0.966229
H10	O21	0.966114
O11	H12	1.049969
O11	H15	1.054079
O13	H16	0.968862
O13	H14	1.039163
O17	H18	0.970185
O19	H20	0.967306
O21	H22	0.967436

Solvation input


CPCM Dielectric	-0.14796978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16512312	Eh
Nuclear Repulsion	675.02576818	Eh
Electronic Energy	-1457.19089130	Eh
One Electron Energy	-2414.80401266	Eh
Two Electron Energy	957.61312136	Eh
Potential Energy	-1559.35787438	Eh
Kinetic Energy	777.19275126	Eh
Virial Ratio	2.00639786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05173	0.23004	-0.82169
y	0.78743	-1.08353	-0.29610
z	7.71946	-6.34504	1.37442
μ [Debye]			4.13921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16512312	Eh
Dispersion correction	-0.00797474	Eh
Final Single Point Energy	-782.10168284	Eh
CPCM Dielectric	-0.14796978	Eh
Nuclear Repulsion	675.02576818	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.149167	-0.205111	-0.957219
F	0.135850	-1.044014	0.134710
F	-0.606913	1.037944	-0.459326
F	0.996596	0.012241	-1.714510
O	-1.182250	-0.878832	-1.745380
H	-2.328302	-1.291309	-1.117478
H	3.598232	0.720259	-0.368829
H	1.610352	-1.059470	1.323847
H	1.398819	2.983251	1.348320
H	-3.954739	0.565403	1.302419
O	3.414570	1.016446	0.535157
H	2.657730	1.741440	0.486533
O	-3.226132	-1.582892	-0.601102
H	-3.282774	-1.004379	0.260229
H	3.037291	0.188622	1.068508
H	-3.136842	-2.511298	-0.335899
O	1.600614	2.730428	0.439470
H	0.805004	2.272234	0.126939
O	2.446558	-0.894215	1.789426
H	2.972858	-1.691643	1.651166
O	-3.285194	-0.117579	1.434724
H	-2.444825	0.356574	1.403369
H	-1.419880	-0.402889	-2.550665

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	1.406166
B1	F3	1.415138
B1	O5	1.463680
B1	F4	1.390505
O5	H23	0.965129
H6	O13	1.075994
H7	O11	0.968839
H8	O19	0.971243
H9	O17	0.964702
H10	O21	0.965536
O11	H12	1.049184
O11	H15	1.054559
O13	H16	0.969661
O13	H14	1.039123
O17	H18	0.969852
O19	H20	0.965401
O21	H22	0.965414

Solvation input


CPCM Dielectric	-0.14785252Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16524548	Eh
Nuclear Repulsion	675.41174884	Eh
Electronic Energy	-1457.57699432	Eh
One Electron Energy	-2415.55071669	Eh
Two Electron Energy	957.97372237	Eh
Potential Energy	-1559.39093804	Eh
Kinetic Energy	777.22569256	Eh
Virial Ratio	2.00635536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04086	0.22235	-0.81851
y	0.81094	-1.10025	-0.28932
z	7.68735	-6.32083	1.36651
μ [Debye]			4.11506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16524548	Eh
Dispersion correction	-0.00798296	Eh
Final Single Point Energy	-782.10172754	Eh
CPCM Dielectric	-0.14785252	Eh
Nuclear Repulsion	675.41174884	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.149807	-0.209130	-0.954250
F	0.132113	-1.048061	0.138275
F	-0.608443	1.033520	-0.457029
F	0.996563	0.008734	-1.709092
O	-1.180416	-0.882587	-1.745931
H	-2.329980	-1.288360	-1.121377
H	3.604384	0.727232	-0.367686
H	1.612390	-1.058266	1.326006
H	1.392308	2.978744	1.348381
H	-3.953093	0.568145	1.303360
O	3.414456	1.019560	0.536994
H	2.656387	1.743173	0.485299
O	-3.228024	-1.577355	-0.603764
H	-3.282945	-0.999795	0.257882
H	3.036069	0.188111	1.064849
H	-3.139157	-2.505390	-0.337665
O	1.596408	2.727067	0.439648
H	0.802646	2.266873	0.124787
O	2.450312	-0.894018	1.787392
H	2.976383	-1.690042	1.644674
O	-3.285015	-0.115833	1.436528
H	-2.443530	0.356541	1.410358
H	-1.412565	-0.407659	-2.553228

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	1.406021
B1	F3	1.414834
B1	O5	1.463714
B1	F4	1.389754
O5	H23	0.964976
H6	O13	1.076069
H7	O11	0.969523
H8	O19	0.970550
H9	O17	0.964777
H10	O21	0.965343
O11	H12	1.049265
O11	H15	1.055043
O13	H16	0.969513
O13	H14	1.038762
O17	H18	0.970038
O19	H20	0.964766
O21	H22	0.965360

Solvation input


CPCM Dielectric	-0.14779062Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16519204	Eh
Nuclear Repulsion	675.56284904	Eh
Electronic Energy	-1457.72804108	Eh
One Electron Energy	-2415.84206192	Eh
Two Electron Energy	958.11402084	Eh
Potential Energy	-1559.39041423	Eh
Kinetic Energy	777.22522219	Eh
Virial Ratio	2.00635591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02414	0.21752	-0.80663
y	0.84689	-1.12421	-0.27732
z	7.65219	-6.30229	1.34989
μ [Debye]			4.05874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16519204	Eh
Dispersion correction	-0.00798576	Eh
Final Single Point Energy	-782.10165698	Eh
CPCM Dielectric	-0.14779062	Eh
Nuclear Repulsion	675.56284904	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.152671	-0.221615	-0.955864
F	0.128030	-1.065752	0.132854
F	-0.608725	1.018724	-0.452424
F	0.993183	-0.000262	-1.709880
O	-1.183026	-0.890247	-1.753429
H	-2.337149	-1.289429	-1.128176
H	3.586808	0.725107	-0.375986
H	1.617607	-1.059160	1.328701
H	1.405813	2.988347	1.359847
H	-3.952376	0.564829	1.307989
O	3.411888	1.020691	0.530754
H	2.657102	1.749326	0.483483
O	-3.233167	-1.574064	-0.607137
H	-3.281214	-0.996249	0.254689
H	3.035296	0.192535	1.066606
H	-3.142130	-2.500361	-0.338015
O	1.600999	2.731552	0.450130
H	0.803467	2.274154	0.142573
O	2.453813	-0.887775	1.788597
H	2.984173	-1.681891	1.652552
O	-3.277787	-0.113169	1.433887
H	-2.440061	0.365086	1.400758
H	-1.412457	-0.409210	-2.558083

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	1.405940
B1	F3	1.414170
B1	O5	1.464517
B1	F4	1.389431
O5	H23	0.965144
H6	O13	1.074871
H7	O11	0.969610
H8	O19	0.969597
H9	O17	0.965208
H10	O21	0.964677
O11	H12	1.050164
O11	H15	1.055841
O13	H16	0.968886
O13	H14	1.038712
O17	H18	0.969465
O19	H20	0.964578
O21	H22	0.965200

Solvation input


CPCM Dielectric	-0.14779479Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16512553	Eh
Nuclear Repulsion	675.34012475	Eh
Electronic Energy	-1457.50525028	Eh
One Electron Energy	-2415.41128072	Eh
Two Electron Energy	957.90603045	Eh
Potential Energy	-1559.39598809	Eh
Kinetic Energy	777.23086256	Eh
Virial Ratio	2.00634852

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00492	0.19604	-0.80888
y	0.97142	-1.20027	-0.22885
z	7.67356	-6.29337	1.38020
μ [Debye]			4.10766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16512553	Eh
Dispersion correction	-0.00797943	Eh
Final Single Point Energy	-782.10178396	Eh
CPCM Dielectric	-0.14779479	Eh
Nuclear Repulsion	675.34012475	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.151280	-0.223451	-0.953170
F	0.128856	-1.065277	0.137606
F	-0.609790	1.017062	-0.451688
F	0.995188	-0.001659	-1.706071
O	-1.180155	-0.894233	-1.751332
H	-2.335362	-1.287740	-1.127514
H	3.588412	0.728764	-0.373662
H	1.620267	-1.056045	1.329607
H	1.396871	2.985439	1.357051
H	-3.949805	0.570135	1.308803
O	3.412576	1.024554	0.532526
H	2.653383	1.749128	0.485567
O	-3.235874	-1.567848	-0.610138
H	-3.283861	-0.991792	0.252356
H	3.040545	0.195124	1.069918
H	-3.151101	-2.495175	-0.341963
O	1.594216	2.727727	0.447916
H	0.798524	2.267118	0.140113
O	2.460322	-0.890089	1.785942
H	2.988330	-1.685378	1.640408
O	-3.278799	-0.111575	1.435305
H	-2.438406	0.363021	1.406552
H	-1.405645	-0.416645	-2.559714

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	1.406037
B1	F3	1.414421
B1	O5	1.464785
B1	F4	1.389403
O5	H23	0.965618
H6	O13	1.075667
H7	O11	0.969323
H8	O19	0.970297
H9	O17	0.965343
H10	O21	0.964873
O11	H12	1.050517
O11	H15	1.056007
O13	H16	0.969041
O13	H14	1.038287
O17	H18	0.969551
O19	H20	0.965638
O21	H22	0.965572

Solvation input


CPCM Dielectric	-0.14775254Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16520430	Eh
Nuclear Repulsion	675.40160206	Eh
Electronic Energy	-1457.56680636	Eh
One Electron Energy	-2415.52816861	Eh
Two Electron Energy	957.96136224	Eh
Potential Energy	-1559.38843555	Eh
Kinetic Energy	777.22323125	Eh
Virial Ratio	2.00635850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01209	0.20189	-0.81021
y	0.97996	-1.20862	-0.22866
z	7.64638	-6.27962	1.36675
μ [Debye]			4.08015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1652043	Eh
Dispersion correction	-0.00798242	Eh
Final Single Point Energy	-782.10179418	Eh
CPCM Dielectric	-0.14775254	Eh
Nuclear Repulsion	675.40160206	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF12_orca
B	-0.151280	-0.223451	-0.953170
F	0.128856	-1.065277	0.137606
F	-0.609790	1.017062	-0.451688
F	0.995188	-0.001659	-1.706071
O	-1.180155	-0.894233	-1.751332
H	-2.335362	-1.287740	-1.127514
H	3.588412	0.728764	-0.373662
H	1.620267	-1.056045	1.329607
H	1.396871	2.985439	1.357051
H	-3.949805	0.570135	1.308803
O	3.412576	1.024554	0.532526
H	2.653383	1.749128	0.485567
O	-3.235874	-1.567848	-0.610138
H	-3.283861	-0.991792	0.252356
H	3.040545	0.195124	1.069918
H	-3.151101	-2.495175	-0.341963
O	1.594216	2.727727	0.447916
H	0.798524	2.267118	0.140113
O	2.460322	-0.890089	1.785942
H	2.988330	-1.685378	1.640408
O	-3.278799	-0.111575	1.435305
H	-2.438406	0.363021	1.406552
H	-1.405645	-0.416645	-2.559714

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	1.406037
B1	F3	1.414421
B1	O5	1.464785
B1	F4	1.389403
O5	H23	0.965618
H6	O13	1.075667
H7	O11	0.969323
H8	O19	0.970297
H9	O17	0.965343
H10	O21	0.964873
O11	H12	1.050517
O11	H15	1.056007
O13	H16	0.969041
O13	H14	1.038287
O17	H18	0.969551
O19	H20	0.965638
O21	H22	0.965572

Solvation input


CPCM Dielectric	-0.14775226Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16522457	Eh
Nuclear Repulsion	675.40160206	Eh
Electronic Energy	-1457.56682663	Eh
One Electron Energy	-2415.52923834	Eh
Two Electron Energy	957.96241171	Eh
Potential Energy	-1559.38984006	Eh
Kinetic Energy	777.22461549	Eh
Virial Ratio	2.00635673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01209	0.20189	-0.81020
y	0.97996	-1.20862	-0.22866
z	7.64638	-6.27975	1.36662
μ [Debye]			4.07986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16522457	Eh
Dispersion correction	-0.00798242	Eh
Final Single Point Energy	-782.10181445	Eh
CPCM Dielectric	-0.14775226	Eh
Nuclear Repulsion	675.40160206	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498195
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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