/9H2O/9Agua-BF3/water CONF37

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.223628	-1.480700	-0.791962
F	-0.820038	-2.228454	-0.245074
F	0.940950	-0.842433	0.228136
F	1.072804	-2.292018	-1.531296
O	-0.377644	-0.479837	-1.722403
H	-1.178907	0.074213	-1.361714
H	0.296634	0.231904	-2.111744
H	-3.131384	1.272633	2.194332
H	3.985434	0.131350	-2.360606
H	0.475650	0.000752	3.434847
O	1.133429	1.311040	-2.543251
H	0.791925	2.045805	-1.987452
O	-2.222757	1.044975	-0.956980
H	-1.710766	1.872139	-1.027212
H	2.032154	1.099404	-2.199751
H	-2.371911	0.943418	0.012376
O	3.562082	0.528251	-1.592098
H	3.288479	-0.227646	-1.059069
O	-2.378623	0.891475	1.730658
H	-2.288633	-0.042353	2.054296
O	0.541851	-0.959957	3.487450
H	1.070667	-1.194987	2.716712
O	-0.190874	3.034685	-0.890826
H	-0.024136	2.775867	0.045064
H	-0.213868	3.996582	-0.904064
O	-1.953666	-1.610178	2.522223
H	-1.070796	-1.448766	2.919710
H	-1.752649	-2.016780	1.671243
O	0.122721	2.062653	1.633794
H	0.663107	1.293098	1.424845
H	-0.775503	1.691032	1.757368

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	F3	1.400905
B1	F4	1.387787
B1	F2	1.395515
B1	O5	1.492975
O5	H6	1.038793
O5	H7	1.054899
H8	O19	0.962769
H9	O17	0.962996
H10	O21	0.964423
O11	H12	0.982556
O11	H15	0.985134
O13	H14	0.975329
O13	H16	0.986008
O17	H18	0.964551
O19	H20	0.992408
O21	H22	0.963806
O23	H24	0.985230
O23	H25	0.962263
O26	H28	0.964313
O26	H27	0.981585
O29	H30	0.963271
O29	H31	0.979887

Solvation input


CPCM Dielectric	-0.08451738Eh
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	-1010.60247699	Eh
Nuclear Repulsion	1084.00964604	Eh
Electronic Energy	-2094.61212303	Eh
One Electron Energy	-3559.83771137	Eh
Two Electron Energy	1465.22558834	Eh
Potential Energy	-2014.90366464	Eh
Kinetic Energy	1004.30118765	Eh
Virial Ratio	2.00627430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80126	3.59364	0.79238
y	18.61075	-15.63857	2.97219
z	7.30732	-6.27576	1.03156
μ [Debye]			8.24651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60247699	Eh
Dispersion correction	-0.01327817	Eh
Final Single Point Energy	-1010.51088661	Eh
CPCM Dielectric	-0.08451738	Eh
Nuclear Repulsion	1084.00964604	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.215366	-1.479656	-0.795413
F	-0.832345	-2.223232	-0.252551
F	0.928587	-0.843907	0.228678
F	1.067732	-2.293941	-1.526233
O	-0.379185	-0.477902	-1.730069
H	-1.182233	0.075759	-1.371464
H	0.298726	0.234117	-2.113451
H	-3.129128	1.270602	2.192700
H	3.987035	0.124853	-2.355557
H	0.476884	-0.000277	3.435656
O	1.136303	1.312866	-2.543415
H	0.793894	2.046604	-1.986989
O	-2.224129	1.046194	-0.959084
H	-1.713614	1.874488	-1.027008
H	2.034301	1.100336	-2.198434
H	-2.371684	0.941348	0.010154
O	3.563317	0.531416	-1.592205
H	3.296358	-0.216301	-1.046407
O	-2.377629	0.887435	1.729255
H	-2.287077	-0.044324	2.057404
O	0.548000	-0.959842	3.488854
H	1.073998	-1.192518	2.716167
O	-0.192380	3.033880	-0.892680
H	-0.024662	2.774469	0.042694
H	-0.215625	3.995693	-0.905211
O	-1.950599	-1.611915	2.529222
H	-1.067409	-1.449127	2.925037
H	-1.751159	-2.017738	1.677923
O	0.124829	2.059672	1.631887
H	0.665678	1.290737	1.423099
H	-0.772804	1.687390	1.755033

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	F3	1.400580
B1	F4	1.386970
B1	F2	1.394741
B1	O5	1.493514
O5	H6	1.039242
O5	H7	1.055233
H8	O19	0.962470
H9	O17	0.963087
H10	O21	0.963666
O11	H12	0.982459
O11	H15	0.985181
O13	H14	0.975351
O13	H16	0.985996
O17	H18	0.963454
O19	H20	0.991996
O21	H22	0.963253
O23	H24	0.985062
O23	H25	0.962175
O26	H28	0.963939
O26	H27	0.981424
O29	H30	0.963001
O29	H31	0.979543

Solvation input


CPCM Dielectric	-0.08463772Eh
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	-1010.60251988	Eh
Nuclear Repulsion	1083.94040564	Eh
Electronic Energy	-2094.54292552	Eh
One Electron Energy	-3559.70898520	Eh
Two Electron Energy	1465.16605968	Eh
Potential Energy	-2014.91635692	Eh
Kinetic Energy	1004.31383704	Eh
Virial Ratio	2.00626167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71733	3.52501	0.80768
y	18.60541	-15.62982	2.97560
z	7.33292	-6.28921	1.04371
μ [Debye]			8.27387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60251988	Eh
Dispersion correction	-0.01327194	Eh
Final Single Point Energy	-1010.51100331	Eh
CPCM Dielectric	-0.08463772	Eh
Nuclear Repulsion	1083.94040564	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.186579	-1.473359	-0.804435
F	-0.873877	-2.203902	-0.272383
F	0.892014	-0.840111	0.226277
F	1.044175	-2.295771	-1.515894
O	-0.388995	-0.470094	-1.752217
H	-1.191415	0.085060	-1.392958
H	0.297139	0.241051	-2.126297
H	-3.120842	1.260707	2.187201
H	3.993237	0.117438	-2.333527
H	0.490228	0.000876	3.438150
O	1.148919	1.315327	-2.539864
H	0.803549	2.050010	-1.986503
O	-2.233369	1.050138	-0.969854
H	-1.720521	1.877330	-1.033908
H	2.045190	1.101578	-2.189655
H	-2.375113	0.938937	-0.000546
O	3.571103	0.539877	-1.577511
H	3.309427	-0.193661	-1.013071
O	-2.372203	0.873824	1.723081
H	-2.281855	-0.054479	2.057978
O	0.566762	-0.957082	3.492799
H	1.088016	-1.187726	2.717158
O	-0.197252	3.030652	-0.899641
H	-0.026139	2.770053	0.034230
H	-0.221355	3.992355	-0.910559
O	-1.939361	-1.618657	2.553692
H	-1.055627	-1.453547	2.945968
H	-1.743686	-2.026939	1.703359
O	0.133126	2.049502	1.624458
H	0.674602	1.281733	1.414946
H	-0.763183	1.676026	1.747250

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	F3	1.400360
B1	F4	1.384921
B1	F2	1.393320
B1	O5	1.495365
O5	H6	1.039779
O5	H7	1.056619
H8	O19	0.962053
H9	O17	0.963438
H10	O21	0.962563
O11	H12	0.982470
O11	H15	0.985716
O13	H14	0.975378
O13	H16	0.985908
O17	H18	0.961844
O19	H20	0.990992
O21	H22	0.962560
O23	H24	0.984534
O23	H25	0.962067
O26	H28	0.963353
O26	H27	0.980881
O29	H30	0.962580
O29	H31	0.978740

Solvation input


CPCM Dielectric	-0.08478207Eh
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	-1010.60239299	Eh
Nuclear Repulsion	1083.86574636	Eh
Electronic Energy	-2094.46813935	Eh
One Electron Energy	-3559.59035353	Eh
Two Electron Energy	1465.12221417	Eh
Potential Energy	-2014.92445385	Eh
Kinetic Energy	1004.32206086	Eh
Virial Ratio	2.00625330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42772	3.28504	0.85732
y	18.54391	-15.57250	2.97141
z	7.40053	-6.33811	1.06242
μ [Debye]			8.31173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60239299	Eh
Dispersion correction	-0.01325735	Eh
Final Single Point Energy	-1010.51105799	Eh
CPCM Dielectric	-0.08478207	Eh
Nuclear Repulsion	1083.86574636	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.139039	-1.460821	-0.817261
F	-0.946012	-2.174021	-0.312350
F	0.823670	-0.825764	0.227420
F	1.010029	-2.295148	-1.495473
O	-0.402579	-0.456550	-1.789061
H	-1.208022	0.099857	-1.437570
H	0.299087	0.252583	-2.141848
H	-3.104822	1.245221	2.175802
H	3.999583	0.094798	-2.292636
H	0.512622	0.004668	3.440193
O	1.165800	1.318977	-2.536897
H	0.815590	2.053453	-1.986395
O	-2.246587	1.059435	-0.990236
H	-1.732654	1.887293	-1.041942
H	2.057752	1.101062	-2.176982
H	-2.378188	0.928353	-0.021968
O	3.578700	0.553030	-1.555361
H	3.327700	-0.152724	-0.948110
O	-2.362985	0.849092	1.708264
H	-2.264193	-0.068789	2.067510
O	0.600656	-0.952198	3.500255
H	1.110151	-1.182303	2.716357
O	-0.204713	3.026903	-0.909735
H	-0.024342	2.763149	0.020969
H	-0.229046	3.988677	-0.916922
O	-1.918746	-1.632520	2.593779
H	-1.031773	-1.460869	2.975001
H	-1.732016	-2.050440	1.746167
O	0.144941	2.035080	1.612842
H	0.689632	1.270483	1.400123
H	-0.749113	1.657162	1.734046

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	F3	1.401205
B1	F4	1.383726
B1	F2	1.393171
B1	O5	1.498768
O5	H6	1.040131
O5	H7	1.058142
H8	O19	0.962202
H9	O17	0.964725
H10	O21	0.962782
O11	H12	0.982423
O11	H15	0.986207
O13	H14	0.975781
O13	H16	0.985923
O17	H18	0.964284
O19	H20	0.990618
O21	H22	0.962824
O23	H24	0.984027
O23	H25	0.962109
O26	H28	0.963313
O26	H27	0.980569
O29	H30	0.962573
O29	H31	0.978185

Solvation input


CPCM Dielectric	-0.08527894Eh
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	-1010.60208454	Eh
Nuclear Repulsion	1083.68219156	Eh
Electronic Energy	-2094.28427610	Eh
One Electron Energy	-3559.28083777	Eh
Two Electron Energy	1464.99656167	Eh
Potential Energy	-2014.90092260	Eh
Kinetic Energy	1004.29883806	Eh
Virial Ratio	2.00627627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92862	2.88235	0.95373
y	18.40655	-15.45918	2.94737
z	7.52161	-6.40437	1.11723
μ [Debye]			8.37051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60208454	Eh
Dispersion correction	-0.01324032	Eh
Final Single Point Energy	-1010.51102984	Eh
CPCM Dielectric	-0.08527894	Eh
Nuclear Repulsion	1083.68219156	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.127357	-1.456264	-0.819843
F	-0.962896	-2.169812	-0.325962
F	0.802734	-0.818265	0.229665
F	1.004913	-2.293027	-1.487404
O	-0.406348	-0.453155	-1.797148
H	-1.211670	0.104598	-1.449066
H	0.297901	0.254636	-2.146181
H	-3.096393	1.240423	2.173100
H	3.996724	0.089596	-2.277503
H	0.520447	0.007338	3.437846
O	1.168293	1.318327	-2.536019
H	0.816352	2.053820	-1.987963
O	-2.250353	1.064431	-0.997571
H	-1.733873	1.891071	-1.044752
H	2.057952	1.099076	-2.171286
H	-2.379552	0.926433	-0.030275
O	3.576700	0.553370	-1.544657
H	3.326419	-0.147195	-0.933016
O	-2.357605	0.841755	1.702409
H	-2.259205	-0.075300	2.062472
O	0.610476	-0.949535	3.502536
H	1.116028	-1.183202	2.716829
O	-0.204573	3.027616	-0.910567
H	-0.025006	2.763328	0.020118
H	-0.228929	3.989452	-0.916926
O	-1.910905	-1.635525	2.604174
H	-1.022076	-1.462064	2.980263
H	-1.728054	-2.061517	1.759365
O	0.147453	2.033206	1.610736
H	0.693207	1.270066	1.394658
H	-0.746396	1.653435	1.730025

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	F3	1.401658
B1	F4	1.384166
B1	F2	1.393456
B1	O5	1.498731
O5	H6	1.039612
O5	H7	1.057714
H8	O19	0.962442
H9	O17	0.963623
H10	O21	0.963274
O11	H12	0.982435
O11	H15	0.986202
O13	H14	0.975864
O13	H16	0.985595
O17	H18	0.963087
O19	H20	0.990110
O21	H22	0.963078
O23	H24	0.984006
O23	H25	0.962165
O26	H28	0.963642
O26	H27	0.980586
O29	H30	0.962767
O29	H31	0.978479

Solvation input


CPCM Dielectric	-0.08533463Eh
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	-1010.60201689	Eh
Nuclear Repulsion	1083.85559313	Eh
Electronic Energy	-2094.45761003	Eh
One Electron Energy	-3559.63342328	Eh
Two Electron Energy	1465.17581325	Eh
Potential Energy	-2014.90637162	Eh
Kinetic Energy	1004.30435473	Eh
Virial Ratio	2.00627067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81040	2.78000	0.96960
y	18.35720	-15.42566	2.93154
z	7.53708	-6.41985	1.11723
μ [Debye]			8.34633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60201689	Eh
Dispersion correction	-0.01324302	Eh
Final Single Point Energy	-1010.51102797	Eh
CPCM Dielectric	-0.08533463	Eh
Nuclear Repulsion	1083.85559313	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.118324	-1.450630	-0.820348
F	-0.973157	-2.171509	-0.339614
F	0.781763	-0.806931	0.233664
F	1.005875	-2.286532	-1.477191
O	-0.410570	-0.451127	-1.801351
H	-1.213998	0.109419	-1.457478
H	0.293888	0.254805	-2.150588
H	-3.082570	1.234732	2.169947
H	3.985992	0.078397	-2.257148
H	0.531943	0.011409	3.430853
O	1.165956	1.316822	-2.535443
H	0.814293	2.053263	-1.988669
O	-2.254185	1.073297	-1.008486
H	-1.732902	1.897185	-1.050514
H	2.053169	1.095184	-2.166873
H	-2.383261	0.928894	-0.043057
O	3.567409	0.549131	-1.529700
H	3.314689	-0.145734	-0.914740
O	-2.349486	0.833010	1.692501
H	-2.248390	-0.082553	2.054850
O	0.618466	-0.945699	3.503060
H	1.124238	-1.188121	2.720083
O	-0.202907	3.031445	-0.908529
H	-0.024277	2.766209	0.022367
H	-0.225760	3.993391	-0.913792
O	-1.901035	-1.639864	2.609106
H	-1.011582	-1.461912	2.981928
H	-1.719098	-2.078499	1.770338
O	0.146559	2.034784	1.609666
H	0.695954	1.275410	1.388308
H	-0.746267	1.649431	1.725002

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	F3	1.401942
B1	F4	1.384890
B1	F2	1.393593
B1	O5	1.497031
O5	H6	1.038247
O5	H7	1.056678
H8	O19	0.962677
H9	O17	0.962280
H10	O21	0.963720
O11	H12	0.982331
O11	H15	0.985958
O13	H14	0.975855
O13	H16	0.984665
O17	H18	0.961707
O19	H20	0.989835
O21	H22	0.963134
O23	H24	0.984290
O23	H25	0.962232
O26	H28	0.963864
O26	H27	0.980709
O29	H30	0.963059
O29	H31	0.979254

Solvation input


CPCM Dielectric	-0.08526415Eh
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	-1010.60203627	Eh
Nuclear Repulsion	1084.48914028	Eh
Electronic Energy	-2095.09117655	Eh
One Electron Energy	-3560.89518763	Eh
Two Electron Energy	1465.80401108	Eh
Potential Energy	-2014.91444316	Eh
Kinetic Energy	1004.31240689	Eh
Virial Ratio	2.00626262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71431	2.70733	0.99302
y	18.29494	-15.39052	2.90442
z	7.54221	-6.42025	1.12195
μ [Debye]			8.30687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60203627	Eh
Dispersion correction	-0.01325704	Eh
Final Single Point Energy	-1010.51103419	Eh
CPCM Dielectric	-0.08526415	Eh
Nuclear Repulsion	1084.48914028	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.116104	-1.447095	-0.819134
F	-0.973110	-2.175375	-0.344664
F	0.772470	-0.799785	0.236997
F	1.011222	-2.279169	-1.471359
O	-0.412868	-0.451307	-1.801759
H	-1.215798	0.110856	-1.462241
H	0.290896	0.254240	-2.152592
H	-3.071201	1.230163	2.168983
H	3.973052	0.061399	-2.242150
H	0.540006	0.013983	3.423614
O	1.161975	1.316665	-2.536405
H	0.810477	2.053199	-1.989763
O	-2.255491	1.081612	-1.016331
H	-1.730942	1.903568	-1.054996
H	2.047227	1.093228	-2.164553
H	-2.385181	0.933455	-0.052049
O	3.556895	0.542817	-1.519741
H	3.297250	-0.144959	-0.898481
O	-2.342515	0.827579	1.685585
H	-2.241018	-0.088994	2.044835
O	0.622760	-0.943099	3.502691
H	1.131568	-1.193149	2.724005
O	-0.200567	3.035915	-0.905888
H	-0.025548	2.770020	0.025817
H	-0.221974	3.997916	-0.910623
O	-1.893128	-1.642829	2.608313
H	-1.003448	-1.462318	2.979733
H	-1.711520	-2.089659	1.773822
O	0.143514	2.038184	1.609713
H	0.696280	1.282068	1.385426
H	-0.748340	1.647980	1.721423

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	F3	1.401870
B1	F4	1.385273
B1	F2	1.393521
B1	O5	1.495646
O5	H6	1.037302
O5	H7	1.056487
H8	O19	0.962669
H9	O17	0.962717
H10	O21	0.963902
O11	H12	0.982268
O11	H15	0.985834
O13	H14	0.975837
O13	H16	0.984180
O17	H18	0.962505
O19	H20	0.989681
O21	H22	0.963204
O23	H24	0.984584
O23	H25	0.962251
O26	H28	0.963854
O26	H27	0.980850
O29	H30	0.963102
O29	H31	0.979868

Solvation input


CPCM Dielectric	-0.08511353Eh
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	-1010.60213369	Eh
Nuclear Repulsion	1085.08786183	Eh
Electronic Energy	-2095.68999551	Eh
One Electron Energy	-3562.08184603	Eh
Two Electron Energy	1466.39185051	Eh
Potential Energy	-2014.91594820	Eh
Kinetic Energy	1004.31381452	Eh
Virial Ratio	2.00626131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69857	2.69333	0.99476
y	18.24911	-15.37210	2.87701
z	7.53588	-6.40786	1.12802
μ [Debye]			8.25171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60213369	Eh
Dispersion correction	-0.01327231	Eh
Final Single Point Energy	-1010.51105372	Eh
CPCM Dielectric	-0.08511353	Eh
Nuclear Repulsion	1085.08786183	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF37_orca
B	0.116104	-1.447095	-0.819134
F	-0.973110	-2.175375	-0.344664
F	0.772470	-0.799785	0.236997
F	1.011222	-2.279169	-1.471359
O	-0.412868	-0.451307	-1.801759
H	-1.215798	0.110856	-1.462241
H	0.290896	0.254240	-2.152592
H	-3.071201	1.230163	2.168983
H	3.973052	0.061399	-2.242150
H	0.540006	0.013983	3.423614
O	1.161975	1.316665	-2.536405
H	0.810477	2.053199	-1.989763
O	-2.255491	1.081612	-1.016331
H	-1.730942	1.903568	-1.054996
H	2.047227	1.093228	-2.164553
H	-2.385181	0.933455	-0.052049
O	3.556895	0.542817	-1.519741
H	3.297250	-0.144959	-0.898481
O	-2.342515	0.827579	1.685585
H	-2.241018	-0.088994	2.044835
O	0.622760	-0.943099	3.502691
H	1.131568	-1.193149	2.724005
O	-0.200567	3.035915	-0.905888
H	-0.025548	2.770020	0.025817
H	-0.221974	3.997916	-0.910623
O	-1.893128	-1.642829	2.608313
H	-1.003448	-1.462318	2.979733
H	-1.711520	-2.089659	1.773822
O	0.143514	2.038184	1.609713
H	0.696280	1.282068	1.385426
H	-0.748340	1.647980	1.721423

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	F3	1.401870
B1	F4	1.385273
B1	F2	1.393521
B1	O5	1.495646
O5	H6	1.037302
O5	H7	1.056487
H8	O19	0.962669
H9	O17	0.962717
H10	O21	0.963902
O11	H12	0.982268
O11	H15	0.985834
O13	H14	0.975837
O13	H16	0.984180
O17	H18	0.962505
O19	H20	0.989681
O21	H22	0.963204
O23	H24	0.984584
O23	H25	0.962251
O26	H28	0.963854
O26	H27	0.980850
O29	H30	0.963102
O29	H31	0.979868

Solvation input


CPCM Dielectric	-0.08511249Eh
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	-1010.60212409	Eh
Nuclear Repulsion	1085.08786183	Eh
Electronic Energy	-2095.68998592	Eh
One Electron Energy	-3562.08172616	Eh
Two Electron Energy	1466.39174024	Eh
Potential Energy	-2014.91534820	Eh
Kinetic Energy	1004.31322411	Eh
Virial Ratio	2.00626189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69857	2.69332	0.99475
y	18.24911	-15.37204	2.87707
z	7.53588	-6.40779	1.12809
μ [Debye]			8.25190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60212409	Eh
Dispersion correction	-0.01327231	Eh
Final Single Point Energy	-1010.51104413	Eh
CPCM Dielectric	-0.08511249	Eh
Nuclear Repulsion	1085.08786183	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497998
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 )

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