/9H2O/9Agua-BF3/water CONF116

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.974667	-2.042973	-0.781857
F	0.523756	-3.109862	-0.023752
F	2.149394	-1.532200	-0.230865
F	1.181222	-2.410616	-2.103955
O	-0.104290	-0.983768	-0.778153
H	-0.305493	-0.566080	0.161372
H	0.086217	-0.212835	-1.427780
H	-0.838604	2.410191	-1.703103
H	2.780322	0.905534	-0.425659
H	1.571218	-1.574579	2.907417
O	0.464065	0.963379	-2.305782
H	1.267689	1.299704	-1.828083
O	-0.527828	0.048280	1.449169
H	-1.505791	0.140035	1.635298
H	0.765588	0.658313	-3.169750
H	-0.137620	-0.549786	2.133741
O	2.468930	1.760171	-0.742008
H	1.880686	2.087476	-0.029246
O	-1.288520	3.004246	-1.085701
H	-0.729072	2.963959	-0.288673
O	0.642793	-1.674154	3.147221
H	0.392241	-2.517794	2.755699
O	-3.097513	0.407661	1.816523
H	-3.320733	0.889838	0.982198
H	-3.528075	-0.449177	1.723912
O	-3.589690	1.698177	-0.485621
H	-4.240998	2.389661	-0.331411
H	-2.755930	2.178243	-0.699147
O	0.512415	2.515947	1.029421
H	0.159369	1.635201	1.284146
H	0.633055	3.001458	1.851722

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384303
B1	F4	1.387721
B1	F3	1.394441
B1	O5	1.511978
O5	H7	1.025985
O5	H6	1.047689
H8	O19	0.967735
H9	O17	0.963040
H10	O21	0.964051
O11	H15	0.964584
O11	H12	0.993540
O13	H14	0.999737
O13	H16	0.989234
O17	H18	0.980403
O19	H20	0.974607
O21	H22	0.963221
O23	H24	0.989151
O23	H25	0.963396
O26	H27	0.962358
O26	H28	0.985501
O29	H30	0.982466
O29	H31	0.962525

Solvation input


CPCM Dielectric	-0.08281050Eh
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	-1010.60232842	Eh
Nuclear Repulsion	1063.43027069	Eh
Electronic Energy	-2074.03259910	Eh
One Electron Energy	-3519.21674749	Eh
Two Electron Energy	1445.18414838	Eh
Potential Energy	-2014.93630854	Eh
Kinetic Energy	1004.33398013	Eh
Virial Ratio	2.00624130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.92595	11.40395	-0.52200
y	22.99704	-21.36581	1.63123
z	8.87478	-6.90736	1.96741
μ [Debye]			6.63021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60232842	Eh
Dispersion correction	-0.01297666	Eh
Final Single Point Energy	-1010.51138031	Eh
CPCM Dielectric	-0.0828105	Eh
Nuclear Repulsion	1063.43027069	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.972018	-2.043430	-0.780813
F	0.519858	-3.111898	-0.023980
F	2.145491	-1.533343	-0.225897
F	1.181247	-2.410876	-2.102263
O	-0.105873	-0.985937	-0.778614
H	-0.308437	-0.565934	0.159657
H	0.087597	-0.216065	-1.427916
H	-0.837225	2.412064	-1.702999
H	2.778276	0.906709	-0.424243
H	1.574246	-1.571217	2.906450
O	0.465777	0.962926	-2.304816
H	1.271931	1.294889	-1.827502
O	-0.529897	0.050501	1.447441
H	-1.507474	0.142017	1.635901
H	0.766029	0.660275	-3.169503
H	-0.138494	-0.547459	2.131350
O	2.470801	1.762273	-0.741598
H	1.881003	2.089342	-0.030124
O	-1.288204	3.004190	-1.084390
H	-0.729752	2.961821	-0.286681
O	0.645788	-1.672690	3.143898
H	0.398562	-2.518368	2.753874
O	-3.101077	0.405413	1.815112
H	-3.321989	0.889525	0.981214
H	-3.527507	-0.452287	1.719311
O	-3.590956	1.698241	-0.485512
H	-4.237235	2.392170	-0.323914
H	-2.756533	2.176306	-0.701245
O	0.513091	2.515624	1.029273
H	0.158104	1.635752	1.285693
H	0.634317	3.003117	1.850123

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.385232
B1	F4	1.387452
B1	F3	1.394690
B1	O5	1.510015
O5	H7	1.025537
O5	H6	1.047753
H8	O19	0.967818
H9	O17	0.962936
H10	O21	0.963697
O11	H15	0.964071
O11	H12	0.993938
O13	H14	0.999775
O13	H16	0.989183
O17	H18	0.980322
O19	H20	0.974681
O21	H22	0.963541
O23	H24	0.989218
O23	H25	0.962637
O26	H27	0.961940
O26	H28	0.985570
O29	H30	0.982823
O29	H31	0.962362

Solvation input


CPCM Dielectric	-0.08285917Eh
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	-1010.60237310	Eh
Nuclear Repulsion	1063.46057981	Eh
Electronic Energy	-2074.06295291	Eh
One Electron Energy	-3519.26287885	Eh
Two Electron Energy	1445.19992594	Eh
Potential Energy	-2014.93877769	Eh
Kinetic Energy	1004.33640458	Eh
Virial Ratio	2.00623891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.89558	11.38508	-0.51050
y	23.00704	-21.37154	1.63550
z	8.86133	-6.89378	1.96756
μ [Debye]			6.63148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6023731	Eh
Dispersion correction	-0.01297719	Eh
Final Single Point Energy	-1010.51140909	Eh
CPCM Dielectric	-0.08285917	Eh
Nuclear Repulsion	1063.46057981	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.966965	-2.045771	-0.778990
F	0.515311	-3.116330	-0.021980
F	2.140365	-1.536215	-0.222738
F	1.175561	-2.413590	-2.100057
O	-0.108864	-0.990554	-0.776999
H	-0.310901	-0.566945	0.159689
H	0.087065	-0.222107	-1.426076
H	-0.836929	2.410740	-1.700142
H	2.778335	0.909655	-0.422308
H	1.581647	-1.566438	2.898494
O	0.469062	0.958270	-2.304690
H	1.270332	1.301263	-1.825673
O	-0.533361	0.055209	1.444835
H	-1.511425	0.142239	1.632467
H	0.777642	0.657667	-3.166587
H	-0.141045	-0.542366	2.128294
O	2.471272	1.764854	-0.740902
H	1.882455	2.090445	-0.027956
O	-1.286403	3.005077	-1.082502
H	-0.726659	2.964392	-0.285419
O	0.654225	-1.669218	3.137808
H	0.406961	-2.514787	2.746733
O	-3.106491	0.402258	1.811939
H	-3.327025	0.884984	0.977144
H	-3.531128	-0.455820	1.719302
O	-3.589552	1.698886	-0.483789
H	-4.235180	2.392851	-0.322382
H	-2.755285	2.178514	-0.696266
O	0.513179	2.516393	1.029903
H	0.158416	1.635740	1.285995
H	0.634958	3.004370	1.850138

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386778
B1	F4	1.387091
B1	F3	1.394966
B1	O5	1.506949
O5	H7	1.024793
O5	H6	1.047687
H8	O19	0.967855
H9	O17	0.962889
H10	O21	0.963300
O11	H15	0.963561
O11	H12	0.994553
O13	H14	0.999695
O13	H16	0.989001
O17	H18	0.980310
O19	H20	0.974838
O21	H22	0.963881
O23	H24	0.989213
O23	H25	0.961871
O26	H27	0.961496
O26	H28	0.985490
O29	H30	0.983356
O29	H31	0.962152

Solvation input


CPCM Dielectric	-0.08284553Eh
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	-1010.60244102	Eh
Nuclear Repulsion	1063.54294604	Eh
Electronic Energy	-2074.14538707	Eh
One Electron Energy	-3519.41439620	Eh
Two Electron Energy	1445.26900913	Eh
Potential Energy	-2014.94439541	Eh
Kinetic Energy	1004.34195439	Eh
Virial Ratio	2.00623342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.84578	11.34202	-0.50376
y	23.04047	-21.38852	1.65195
z	8.84505	-6.87724	1.96780
μ [Debye]			6.65493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60244102	Eh
Dispersion correction	-0.01297861	Eh
Final Single Point Energy	-1010.51146353	Eh
CPCM Dielectric	-0.08284553	Eh
Nuclear Repulsion	1063.54294604	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.964215	-2.047323	-0.777757
F	0.511979	-3.118199	-0.020814
F	2.137683	-1.538560	-0.220730
F	1.173763	-2.415631	-2.098516
O	-0.110624	-0.991812	-0.776686
H	-0.312854	-0.567097	0.159452
H	0.086317	-0.223661	-1.425491
H	-0.835862	2.412348	-1.699681
H	2.779335	0.911639	-0.419202
H	1.585560	-1.562081	2.894283
O	0.470876	0.957620	-2.303335
H	1.273877	1.295515	-1.824103
O	-0.534938	0.057095	1.443469
H	-1.512984	0.142644	1.631860
H	0.778319	0.657284	-3.165985
H	-0.141165	-0.539624	2.126542
O	2.471902	1.766059	-0.739834
H	1.882265	2.092361	-0.027749
O	-1.285628	3.005292	-1.081059
H	-0.725426	2.964120	-0.284276
O	0.658345	-1.667157	3.134027
H	0.412497	-2.512133	2.741116
O	-3.108767	0.399209	1.810595
H	-3.328760	0.884344	0.976894
H	-3.533237	-0.459001	1.715887
O	-3.589244	1.699329	-0.482655
H	-4.234172	2.394078	-0.320516
H	-2.754776	2.178406	-0.695569
O	0.513384	2.516914	1.030488
H	0.156806	1.636754	1.285845
H	0.634834	3.004943	1.850784

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387175
B1	F4	1.387071
B1	F3	1.395043
B1	O5	1.506447
O5	H7	1.024592
O5	H6	1.047680
H8	O19	0.967763
H9	O17	0.962992
H10	O21	0.963455
O11	H15	0.963788
O11	H12	0.994307
O13	H14	0.999692
O13	H16	0.988797
O17	H18	0.980413
O19	H20	0.974877
O21	H22	0.963745
O23	H24	0.989348
O23	H25	0.962117
O26	H27	0.961716
O26	H28	0.985487
O29	H30	0.983380
O29	H31	0.962189

Solvation input


CPCM Dielectric	-0.08283977Eh
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	-1010.60237901	Eh
Nuclear Repulsion	1063.59547237	Eh
Electronic Energy	-2074.19785139	Eh
One Electron Energy	-3519.51399799	Eh
Two Electron Energy	1445.31614660	Eh
Potential Energy	-2014.94177507	Eh
Kinetic Energy	1004.33939606	Eh
Virial Ratio	2.00623592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.82075	11.32044	-0.50031
y	23.05978	-21.40067	1.65911
z	8.82955	-6.86732	1.96223
μ [Debye]			6.65413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60237901	Eh
Dispersion correction	-0.01298026	Eh
Final Single Point Energy	-1010.51140076	Eh
CPCM Dielectric	-0.08283977	Eh
Nuclear Repulsion	1063.59547237	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.958308	-2.051792	-0.774141
F	0.502805	-3.122204	-0.018047
F	2.131292	-1.544995	-0.214164
F	1.171783	-2.421290	-2.094115
O	-0.114924	-0.994416	-0.776659
H	-0.318940	-0.567123	0.158148
H	0.084978	-0.227087	-1.425159
H	-0.833504	2.414542	-1.697842
H	2.778248	0.911436	-0.415386
H	1.595057	-1.550830	2.883214
O	0.474531	0.954743	-2.301235
H	1.275107	1.292896	-1.818930
O	-0.538663	0.060800	1.440256
H	-1.516428	0.145384	1.631577
H	0.785700	0.654391	-3.163215
H	-0.141375	-0.534271	2.122061
O	2.473678	1.767106	-0.735952
H	1.882430	2.094640	-0.025462
O	-1.283355	3.006596	-1.078828
H	-0.724867	2.962461	-0.280856
O	0.668067	-1.660858	3.123248
H	0.426710	-2.506458	2.729788
O	-3.113989	0.393330	1.806528
H	-3.332031	0.878710	0.971997
H	-3.534834	-0.467241	1.709067
O	-3.590304	1.702200	-0.482782
H	-4.229706	2.400465	-0.309648
H	-2.753410	2.177066	-0.696252
O	0.513282	2.518446	1.031628
H	0.153777	1.639556	1.286836
H	0.634129	3.007492	1.851607

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387423
B1	F4	1.387239
B1	F3	1.395102
B1	O5	1.506611
O5	H7	1.024357
O5	H6	1.047886
H8	O19	0.967508
H9	O17	0.963170
H10	O21	0.963864
O11	H15	0.964389
O11	H12	0.993925
O13	H14	0.999891
O13	H16	0.988335
O17	H18	0.980637
O19	H20	0.974995
O21	H22	0.963381
O23	H24	0.989736
O23	H25	0.962908
O26	H27	0.962489
O26	H28	0.985626
O29	H30	0.983271
O29	H31	0.962359

Solvation input


CPCM Dielectric	-0.08290116Eh
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	-1010.60244244	Eh
Nuclear Repulsion	1063.69538687	Eh
Electronic Energy	-2074.29782931	Eh
One Electron Energy	-3519.69684552	Eh
Two Electron Energy	1445.39901621	Eh
Potential Energy	-2014.93545055	Eh
Kinetic Energy	1004.33300811	Eh
Virial Ratio	2.00624239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76153	11.27482	-0.48670
y	23.10722	-21.43646	1.67076
z	8.79711	-6.83167	1.96544
μ [Debye]			6.67253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60244244	Eh
Dispersion correction	-0.0129861	Eh
Final Single Point Energy	-1010.51147731	Eh
CPCM Dielectric	-0.08290116	Eh
Nuclear Repulsion	1063.69538687	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.952191	-2.057611	-0.770228
F	0.491182	-3.126153	-0.015297
F	2.124602	-1.553146	-0.206950
F	1.168897	-2.428389	-2.089402
O	-0.118940	-0.997078	-0.776929
H	-0.323500	-0.567537	0.157094
H	0.084978	-0.230726	-1.425405
H	-0.831064	2.417223	-1.696883
H	2.779740	0.911292	-0.407257
H	1.605000	-1.535385	2.870344
O	0.477817	0.951751	-2.298888
H	1.277623	1.288777	-1.814952
O	-0.542831	0.064155	1.436950
H	-1.521274	0.142414	1.628261
H	0.789710	0.652034	-3.160722
H	-0.140555	-0.528696	2.117805
O	2.474328	1.765817	-0.729813
H	1.881798	2.095104	-0.021156
O	-1.281968	3.006686	-1.076338
H	-0.721559	2.964273	-0.279507
O	0.679504	-1.653368	3.112496
H	0.443174	-2.498329	2.714531
O	-3.118431	0.385800	1.803953
H	-3.334276	0.877930	0.972538
H	-3.536209	-0.475200	1.696748
O	-3.590813	1.705194	-0.480669
H	-4.227301	2.404518	-0.301936
H	-2.753141	2.178074	-0.695181
O	0.512055	2.521160	1.033148
H	0.150925	1.642768	1.287726
H	0.631926	3.010362	1.853192

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387167
B1	F4	1.387320
B1	F3	1.395104
B1	O5	1.507348
O5	H7	1.024402
O5	H6	1.048212
H8	O19	0.967397
H9	O17	0.963085
H10	O21	0.963899
O11	H15	0.964295
O11	H12	0.993715
O13	H14	1.000038
O13	H16	0.988363
O17	H18	0.980671
O19	H20	0.975088
O21	H22	0.963425
O23	H24	0.989966
O23	H25	0.962991
O26	H27	0.962349
O26	H28	0.985558
O29	H30	0.983259
O29	H31	0.962372

Solvation input


CPCM Dielectric	-0.08282965Eh
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	-1010.60246507	Eh
Nuclear Repulsion	1063.85347072	Eh
Electronic Energy	-2074.45593579	Eh
One Electron Energy	-3520.00318555	Eh
Two Electron Energy	1445.54724976	Eh
Potential Energy	-2014.93548958	Eh
Kinetic Energy	1004.33302451	Eh
Virial Ratio	2.00624239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.69004	11.22691	-0.46313
y	23.17258	-21.47869	1.69389
z	8.74952	-6.79893	1.95059
μ [Debye]			6.67122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60246507	Eh
Dispersion correction	-0.01299158	Eh
Final Single Point Energy	-1010.51150993	Eh
CPCM Dielectric	-0.08282965	Eh
Nuclear Repulsion	1063.85347072	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.945501	-2.064135	-0.767622
F	0.478412	-3.130841	-0.014706
F	2.117204	-1.562285	-0.200815
F	1.165014	-2.435779	-2.085948
O	-0.123225	-0.999942	-0.778520
H	-0.327395	-0.568905	0.155177
H	0.085222	-0.233969	-1.426447
H	-0.830067	2.418910	-1.696180
H	2.781357	0.909751	-0.395023
H	1.616146	-1.517525	2.857856
O	0.481464	0.949143	-2.296514
H	1.281761	1.282900	-1.811142
O	-0.545724	0.066222	1.433191
H	-1.523977	0.142326	1.626788
H	0.792672	0.650669	-3.158491
H	-0.139291	-0.525088	2.113325
O	2.474503	1.762160	-0.721206
H	1.880802	2.093703	-0.014815
O	-1.280402	3.008604	-1.075425
H	-0.720968	2.964312	-0.277842
O	0.692803	-1.643665	3.103020
H	0.460871	-2.487702	2.699806
O	-3.121549	0.379782	1.798537
H	-3.338284	0.869419	0.966363
H	-3.534971	-0.482571	1.690532
O	-3.591590	1.710684	-0.480008
H	-4.224469	2.410697	-0.294028
H	-2.752328	2.181956	-0.691205
O	0.510244	2.524644	1.035034
H	0.146068	1.646914	1.287996
H	0.627835	3.013352	1.855586

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386693
B1	F4	1.387187
B1	F3	1.394995
B1	O5	1.508244
O5	H7	1.024682
O5	H6	1.048460
H8	O19	0.967408
H9	O17	0.962889
H10	O21	0.963628
O11	H15	0.963816
O11	H12	0.993708
O13	H14	1.000125
O13	H16	0.988644
O17	H18	0.980505
O19	H20	0.975227
O21	H22	0.963728
O23	H24	0.989562
O23	H25	0.962411
O26	H27	0.961843
O26	H28	0.985425
O29	H30	0.983374
O29	H31	0.962273

Solvation input


CPCM Dielectric	-0.08283213Eh
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	-1010.60246644	Eh
Nuclear Repulsion	1063.99507372	Eh
Electronic Energy	-2074.59754016	Eh
One Electron Energy	-3520.27192004	Eh
Two Electron Energy	1445.67437988	Eh
Potential Energy	-2014.93949507	Eh
Kinetic Energy	1004.33702862	Eh
Virial Ratio	2.00623838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.61506	11.17297	-0.44209
y	23.23581	-21.53019	1.70562
z	8.72433	-6.77362	1.95071
μ [Debye]			6.68153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60246644	Eh
Dispersion correction	-0.01299611	Eh
Final Single Point Energy	-1010.51153076	Eh
CPCM Dielectric	-0.08283213	Eh
Nuclear Repulsion	1063.99507372	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.942175	-2.067673	-0.768600
F	0.472720	-3.134050	-0.017010
F	2.113886	-1.567667	-0.200531
F	1.162310	-2.439342	-2.086609
O	-0.125020	-1.001631	-0.780196
H	-0.328094	-0.570320	0.153543
H	0.085259	-0.235347	-1.427397
H	-0.830104	2.418997	-1.696184
H	2.780144	0.906237	-0.387771
H	1.621566	-1.508162	2.854705
O	0.483572	0.947613	-2.295687
H	1.281850	1.283892	-1.808384
O	-0.545484	0.066282	1.431168
H	-1.523414	0.141785	1.626483
H	0.797363	0.650196	-3.157062
H	-0.136922	-0.523161	2.111850
O	2.474450	1.758362	-0.715706
H	1.880078	2.091161	-0.010586
O	-1.281018	3.008968	-1.076062
H	-0.721894	2.965736	-0.278197
O	0.698989	-1.637405	3.100533
H	0.469210	-2.481753	2.696693
O	-3.121536	0.375412	1.797335
H	-3.337285	0.871800	0.969010
H	-3.534530	-0.486107	1.681936
O	-3.592584	1.712992	-0.477957
H	-4.224163	2.413632	-0.290714
H	-2.753688	2.183584	-0.692088
O	0.507724	2.526572	1.035903
H	0.144018	1.648391	1.287928
H	0.624084	3.014757	1.856928

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386519
B1	F4	1.386991
B1	F3	1.394853
B1	O5	1.508471
O5	H7	1.024831
O5	H6	1.048397
H8	O19	0.967440
H9	O17	0.962864
H10	O21	0.963475
O11	H15	0.963789
O11	H12	0.993879
O13	H14	1.000098
O13	H16	0.988784
O17	H18	0.980422
O19	H20	0.975232
O21	H22	0.963747
O23	H24	0.989480
O23	H25	0.962339
O26	H27	0.961690
O26	H28	0.985421
O29	H30	0.983362
O29	H31	0.962261

Solvation input


CPCM Dielectric	-0.08284717Eh
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	-1010.60244977	Eh
Nuclear Repulsion	1063.99496369	Eh
Electronic Energy	-2074.59741345	Eh
One Electron Energy	-3520.26850481	Eh
Two Electron Energy	1445.67109136	Eh
Potential Energy	-2014.94047356	Eh
Kinetic Energy	1004.33802379	Eh
Virial Ratio	2.00623737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.57792	11.14765	-0.43027
y	23.28017	-21.55600	1.72418
z	8.73218	-6.78157	1.95061
μ [Debye]			6.70708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60244977	Eh
Dispersion correction	-0.01299627	Eh
Final Single Point Energy	-1010.51153336	Eh
CPCM Dielectric	-0.08284717	Eh
Nuclear Repulsion	1063.99496369	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF116_orca
B	0.942175	-2.067673	-0.768600
F	0.472720	-3.134050	-0.017010
F	2.113886	-1.567667	-0.200531
F	1.162310	-2.439342	-2.086609
O	-0.125020	-1.001631	-0.780196
H	-0.328094	-0.570320	0.153543
H	0.085259	-0.235347	-1.427397
H	-0.830104	2.418997	-1.696184
H	2.780144	0.906237	-0.387771
H	1.621566	-1.508162	2.854705
O	0.483572	0.947613	-2.295687
H	1.281850	1.283892	-1.808384
O	-0.545484	0.066282	1.431168
H	-1.523414	0.141785	1.626483
H	0.797363	0.650196	-3.157062
H	-0.136922	-0.523161	2.111850
O	2.474450	1.758362	-0.715706
H	1.880078	2.091161	-0.010586
O	-1.281018	3.008968	-1.076062
H	-0.721894	2.965736	-0.278197
O	0.698989	-1.637405	3.100533
H	0.469210	-2.481753	2.696693
O	-3.121536	0.375412	1.797335
H	-3.337285	0.871800	0.969010
H	-3.534530	-0.486107	1.681936
O	-3.592584	1.712992	-0.477957
H	-4.224163	2.413632	-0.290714
H	-2.753688	2.183584	-0.692088
O	0.507724	2.526572	1.035903
H	0.144018	1.648391	1.287928
H	0.624084	3.014757	1.856928

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386519
B1	F4	1.386991
B1	F3	1.394853
B1	O5	1.508471
O5	H7	1.024831
O5	H6	1.048397
H8	O19	0.967440
H9	O17	0.962864
H10	O21	0.963475
O11	H15	0.963789
O11	H12	0.993879
O13	H14	1.000098
O13	H16	0.988784
O17	H18	0.980422
O19	H20	0.975232
O21	H22	0.963747
O23	H24	0.989480
O23	H25	0.962339
O26	H27	0.961690
O26	H28	0.985421
O29	H30	0.983362
O29	H31	0.962261

Solvation input


CPCM Dielectric	-0.08284633Eh
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	-1010.60244135	Eh
Nuclear Repulsion	1063.99496369	Eh
Electronic Energy	-2074.59740503	Eh
One Electron Energy	-3520.26875212	Eh
Two Electron Energy	1445.67134708	Eh
Potential Energy	-2014.93996955	Eh
Kinetic Energy	1004.33752820	Eh
Virial Ratio	2.00623786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.57792	11.14774	-0.43018
y	23.28017	-21.55644	1.72373
z	8.73218	-6.78152	1.95067
μ [Debye]			6.70640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60244135	Eh
Dispersion correction	-0.01299627	Eh
Final Single Point Energy	-1010.51152494	Eh
CPCM Dielectric	-0.08284633	Eh
Nuclear Repulsion	1063.99496369	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF116_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497940
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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