/9H2O/9Agua-BF3/water CONF26

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.836818	-1.754470	-1.115122
F	2.197621	-1.699869	-1.386019
F	0.312831	-2.986134	-1.469411
F	0.609463	-1.502824	0.240805
O	0.167565	-0.703363	-1.960962
H	-0.873469	-0.731425	-2.033253
H	0.430740	0.264007	-1.732716
H	-0.923257	2.361915	1.207367
H	3.311287	0.409642	-0.455955
H	-1.323512	-1.278383	1.750868
O	0.794022	1.674463	-1.339060
H	1.657515	1.568810	-0.839735
O	-2.318638	-0.643556	-2.172651
H	-2.643272	-0.148574	-1.378068
H	1.002601	2.185769	-2.129717
H	-2.690122	-1.527428	-2.096460
O	3.014187	1.226247	-0.041331
H	2.732954	0.959694	0.869012
O	-1.262477	2.665201	0.342007
H	-0.560984	2.408702	-0.283507
O	-1.930943	-0.667847	2.181673
H	-2.416752	-0.251369	1.441253
O	-3.019979	0.691654	0.028444
H	-2.414234	1.476965	0.106836
H	-3.916541	1.039364	0.081813
O	-0.310824	1.435173	2.641146
H	-0.514889	1.820123	3.500047
H	-0.898621	0.644848	2.553177
O	2.244236	0.511141	2.426398
H	2.147520	-0.445542	2.365726
H	1.325312	0.846177	2.532346

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	1.388579
B1	F4	1.397696
B1	F3	1.384586
B1	O5	1.506045
O5	H7	1.028184
O5	H6	1.043918
H8	O19	0.977702
H9	O17	0.962821
H10	O21	0.962974
O11	H15	0.964405
O11	H12	1.003049
O13	H14	0.990836
O13	H16	0.961787
O17	H18	0.989377
O19	H20	0.974244
O21	H22	0.978614
O23	H24	0.994880
O23	H25	0.963106
O26	H28	0.988867
O26	H27	0.963089
O29	H31	0.983817
O29	H30	0.963472

Solvation input


CPCM Dielectric	-0.08004720Eh
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	-1010.60864939	Eh
Nuclear Repulsion	1081.33502546	Eh
Electronic Energy	-2091.94367486	Eh
One Electron Energy	-3555.14086053	Eh
Two Electron Energy	1463.19718567	Eh
Potential Energy	-2014.92954382	Eh
Kinetic Energy	1004.32089443	Eh
Virial Ratio	2.00626070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88115	8.21862	-2.66253
y	19.55250	-17.91222	1.64028
z	9.73984	-9.25618	0.48366
μ [Debye]			8.04331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60864939	Eh
Dispersion correction	-0.01303341	Eh
Final Single Point Energy	-1010.51552139	Eh
CPCM Dielectric	-0.0800472	Eh
Nuclear Repulsion	1081.33502546	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.836530	-1.754387	-1.116422
F	2.199373	-1.697333	-1.382079
F	0.312826	-2.983711	-1.480274
F	0.604667	-1.511004	0.239605
O	0.167278	-0.700658	-1.958563
H	-0.873505	-0.729802	-2.031175
H	0.430031	0.266400	-1.730988
H	-0.920307	2.362235	1.205995
H	3.305803	0.409676	-0.453608
H	-1.321659	-1.273954	1.748486
O	0.794296	1.677462	-1.341454
H	1.654960	1.570242	-0.837637
O	-2.319959	-0.649958	-2.169910
H	-2.643820	-0.150126	-1.378186
H	1.007125	2.189369	-2.130473
H	-2.687173	-1.536663	-2.083653
O	3.013403	1.228967	-0.040756
H	2.739220	0.965673	0.872822
O	-1.261050	2.662960	0.340427
H	-0.557209	2.411231	-0.284336
O	-1.930139	-0.666302	2.181643
H	-2.417626	-0.248774	1.442711
O	-3.018166	0.689959	0.027249
H	-2.411540	1.474643	0.104993
H	-3.914403	1.038486	0.080375
O	-0.309301	1.435388	2.642701
H	-0.513201	1.822359	3.500494
H	-0.901424	0.647972	2.556280
O	2.241272	0.502761	2.424969
H	2.132791	-0.451070	2.355232
H	1.327044	0.847089	2.530183

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	1.389665
B1	F4	1.397070
B1	F3	1.384880
B1	O5	1.505804
O5	H7	1.027634
O5	H6	1.043720
H8	O19	0.977624
H9	O17	0.962903
H10	O21	0.962868
O11	H15	0.964311
O11	H12	1.003031
O13	H14	0.990729
O13	H16	0.963604
O17	H18	0.989507
O19	H20	0.974212
O21	H22	0.978772
O23	H24	0.994871
O23	H25	0.963086
O26	H28	0.988990
O26	H27	0.962876
O29	H31	0.982570
O29	H30	0.962510

Solvation input


CPCM Dielectric	-0.07985539Eh
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	-1010.60878440	Eh
Nuclear Repulsion	1081.41379914	Eh
Electronic Energy	-2092.02258354	Eh
One Electron Energy	-3555.27485297	Eh
Two Electron Energy	1463.25226944	Eh
Potential Energy	-2014.92926437	Eh
Kinetic Energy	1004.32047998	Eh
Virial Ratio	2.00626125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87249	8.21462	-2.65787
y	19.57712	-17.90775	1.66937
z	9.76509	-9.27262	0.49246
μ [Debye]			8.07539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6087844	Eh
Dispersion correction	-0.01303904	Eh
Final Single Point Energy	-1010.51561182	Eh
CPCM Dielectric	-0.07985539	Eh
Nuclear Repulsion	1081.41379914	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.834148	-1.754437	-1.123619
F	2.202880	-1.684705	-1.371340
F	0.317852	-2.977354	-1.523903
F	0.587299	-1.543257	0.233794
O	0.166042	-0.689608	-1.951031
H	-0.873722	-0.724524	-2.024745
H	0.427724	0.276952	-1.725790
H	-0.912936	2.363601	1.198969
H	3.293244	0.419057	-0.448862
H	-1.315050	-1.255948	1.749057
O	0.800088	1.689664	-1.346606
H	1.657109	1.579015	-0.837959
O	-2.325001	-0.673983	-2.156803
H	-2.645783	-0.166480	-1.368568
H	1.018798	2.203487	-2.132581
H	-2.669959	-1.570609	-2.040316
O	3.011744	1.239645	-0.030205
H	2.733950	0.965599	0.878548
O	-1.254670	2.659030	0.332386
H	-0.546522	2.414067	-0.290385
O	-1.928747	-0.654986	2.184017
H	-2.418368	-0.239231	1.445027
O	-3.011174	0.687597	0.024309
H	-2.401231	1.470297	0.098566
H	-3.906334	1.039056	0.075077
O	-0.306060	1.444606	2.647935
H	-0.511944	1.832486	3.504466
H	-0.899627	0.657398	2.564910
O	2.229231	0.472959	2.422900
H	2.085516	-0.472924	2.316585
H	1.327562	0.842742	2.529673

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	1.392715
B1	F4	1.395744
B1	F3	1.386476
B1	O5	1.504938
O5	H7	1.026377
O5	H6	1.042958
H8	O19	0.977255
H9	O17	0.963266
H10	O21	0.962793
O11	H15	0.964160
O11	H12	1.002721
O13	H14	0.990845
O13	H16	0.967731
O17	H18	0.988991
O19	H20	0.974333
O21	H22	0.979126
O23	H24	0.995070
O23	H25	0.963022
O26	H28	0.989399
O26	H27	0.962541
O29	H31	0.980381
O29	H30	0.962627

Solvation input


CPCM Dielectric	-0.07995107Eh
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	-1010.60903204	Eh
Nuclear Repulsion	1081.42337612	Eh
Electronic Energy	-2092.03240817	Eh
One Electron Energy	-3555.17827221	Eh
Two Electron Energy	1463.14586405	Eh
Potential Energy	-2014.92303233	Eh
Kinetic Energy	1004.31400028	Eh
Virial Ratio	2.00626799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84824	8.19744	-2.65080
y	19.62623	-17.90966	1.71657
z	9.85628	-9.36163	0.49465
μ [Debye]			8.12502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60903204	Eh
Dispersion correction	-0.01305853	Eh
Final Single Point Energy	-1010.5157333	Eh
CPCM Dielectric	-0.07995107	Eh
Nuclear Repulsion	1081.42337612	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.832331	-1.755495	-1.130399
F	2.202490	-1.676800	-1.369061
F	0.323336	-2.974836	-1.552468
F	0.577138	-1.565083	0.228517
O	0.165458	-0.683181	-1.948019
H	-0.873825	-0.721811	-2.020447
H	0.428960	0.282751	-1.723509
H	-0.910085	2.366153	1.194029
H	3.289870	0.424209	-0.444570
H	-1.308338	-1.245235	1.752738
O	0.802744	1.696974	-1.348615
H	1.655441	1.588309	-0.832501
O	-2.326666	-0.689482	-2.147202
H	-2.646761	-0.178911	-1.360158
H	1.027173	2.210177	-2.133465
H	-2.657403	-1.588959	-2.017229
O	3.010035	1.244835	-0.024759
H	2.733116	0.968203	0.883498
O	-1.251965	2.657773	0.326312
H	-0.542654	2.413804	-0.295812
O	-1.925224	-0.647627	2.187897
H	-2.414967	-0.232832	1.448231
O	-3.007359	0.685918	0.024834
H	-2.395801	1.468143	0.094517
H	-3.901973	1.039125	0.072761
O	-0.305048	1.454876	2.650842
H	-0.511305	1.844134	3.506832
H	-0.901152	0.669553	2.568011
O	2.219418	0.449586	2.419450
H	2.054175	-0.490922	2.288384
H	1.324812	0.835918	2.533767

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	1.393014
B1	F4	1.395719
B1	F3	1.387087
B1	O5	1.504353
O5	H7	1.026091
O5	H6	1.042520
H8	O19	0.977168
H9	O17	0.963315
H10	O21	0.962833
O11	H15	0.964228
O11	H12	1.002633
O13	H14	0.991253
O13	H16	0.967129
O17	H18	0.989010
O19	H20	0.974516
O21	H22	0.979290
O23	H24	0.995357
O23	H25	0.963009
O26	H28	0.989411
O26	H27	0.962695
O29	H31	0.981143
O29	H30	0.963867

Solvation input


CPCM Dielectric	-0.07996794Eh
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	-1010.60917165	Eh
Nuclear Repulsion	1081.39236472	Eh
Electronic Energy	-2092.00153638	Eh
One Electron Energy	-3555.06315330	Eh
Two Electron Energy	1463.06161692	Eh
Potential Energy	-2014.91929750	Eh
Kinetic Energy	1004.31012585	Eh
Virial Ratio	2.00627201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82929	8.18922	-2.64007
y	19.67145	-17.91713	1.75432
z	9.93791	-9.43480	0.50311
μ [Debye]			8.15783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60917165	Eh
Dispersion correction	-0.01306773	Eh
Final Single Point Energy	-1010.51579811	Eh
CPCM Dielectric	-0.07996794	Eh
Nuclear Repulsion	1081.39236472	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.829999	-1.756333	-1.140360
F	2.199912	-1.669601	-1.370417
F	0.327885	-2.970829	-1.583681
F	0.566445	-1.588976	0.220415
O	0.164645	-0.675383	-1.946329
H	-0.874182	-0.717915	-2.016009
H	0.431950	0.289519	-1.721528
H	-0.908796	2.371772	1.187591
H	3.293882	0.434834	-0.440313
H	-1.298275	-1.233807	1.760841
O	0.807660	1.704579	-1.348007
H	1.660042	1.597653	-0.831782
O	-2.327285	-0.706110	-2.135507
H	-2.647366	-0.192767	-1.349744
H	1.032399	2.216186	-2.133812
H	-2.642610	-1.607025	-1.995270
O	3.008733	1.250435	-0.014578
H	2.723448	0.963176	0.887728
O	-1.250293	2.656666	0.317489
H	-0.539475	2.411986	-0.303142
O	-1.918288	-0.638019	2.194169
H	-2.408546	-0.227003	1.452601
O	-3.003504	0.682841	0.026904
H	-2.391626	1.465679	0.091988
H	-3.898017	1.036759	0.071396
O	-0.305082	1.471154	2.653353
H	-0.511571	1.861999	3.508836
H	-0.900220	0.685393	2.570976
O	2.204222	0.422951	2.414407
H	2.024458	-0.510839	2.262329
H	1.315319	0.820354	2.540543

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	1.391801
B1	F4	1.396130
B1	F3	1.386958
B1	O5	1.503574
O5	H7	1.026169
O5	H6	1.042030
H8	O19	0.977171
H9	O17	0.963206
H10	O21	0.962888
O11	H15	0.964230
O11	H12	1.002236
O13	H14	0.991663
O13	H16	0.964751
O17	H18	0.988970
O19	H20	0.974840
O21	H22	0.979393
O23	H24	0.995724
O23	H25	0.963011
O26	H28	0.989139
O26	H27	0.962938
O29	H31	0.981829
O29	H30	0.963020

Solvation input


CPCM Dielectric	-0.08009661Eh
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	-1010.60929531	Eh
Nuclear Repulsion	1081.48322157	Eh
Electronic Energy	-2092.09251688	Eh
One Electron Energy	-3555.20376834	Eh
Two Electron Energy	1463.11125146	Eh
Potential Energy	-2014.92638307	Eh
Kinetic Energy	1004.31708775	Eh
Virial Ratio	2.00626516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79757	8.17607	-2.62150
y	19.71145	-17.92874	1.78271
z	10.03996	-9.53295	0.50701
μ [Debye]			8.16048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60929531	Eh
Dispersion correction	-0.01307598	Eh
Final Single Point Energy	-1010.51587	Eh
CPCM Dielectric	-0.08009661	Eh
Nuclear Repulsion	1081.48322157	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.828131	-1.755165	-1.146509
F	2.196572	-1.666698	-1.373767
F	0.327370	-2.967201	-1.594721
F	0.561635	-1.594927	0.214742
O	0.163210	-0.671204	-1.948120
H	-0.875763	-0.715188	-2.016738
H	0.432753	0.292986	-1.722242
H	-0.909954	2.375924	1.183468
H	3.303403	0.442826	-0.437820
H	-1.291153	-1.229930	1.768232
O	0.810915	1.706699	-1.346179
H	1.661980	1.600633	-0.827348
O	-2.327889	-0.713033	-2.130544
H	-2.647130	-0.197703	-1.345597
H	1.037458	2.216818	-2.132603
H	-2.632502	-1.615772	-1.984180
O	3.008778	1.252467	-0.007154
H	2.718075	0.957124	0.890979
O	-1.251285	2.656426	0.311888
H	-0.539778	2.410301	-0.307727
O	-1.912451	-0.633572	2.198986
H	-2.403303	-0.226421	1.455737
O	-3.001856	0.679732	0.029073
H	-2.390602	1.463570	0.090696
H	-3.896602	1.033193	0.072664
O	-0.305189	1.480895	2.653400
H	-0.511080	1.873947	3.508099
H	-0.898678	0.694045	2.572399
O	2.194565	0.407910	2.411669
H	2.007100	-0.522231	2.248437
H	1.309066	0.812906	2.541105

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	1.390001
B1	F4	1.396317
B1	F3	1.385888
B1	O5	1.503220
O5	H7	1.026322
O5	H6	1.042165
H8	O19	0.977159
H9	O17	0.963221
H10	O21	0.962914
O11	H15	0.964368
O11	H12	1.002371
O13	H14	0.991777
O13	H16	0.963924
O17	H18	0.989130
O19	H20	0.975060
O21	H22	0.979350
O23	H24	0.995907
O23	H25	0.963019
O26	H28	0.988900
O26	H27	0.963012
O29	H31	0.982285
O29	H30	0.962782

Solvation input


CPCM Dielectric	-0.08009550Eh
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	-1010.60936904	Eh
Nuclear Repulsion	1081.74478422	Eh
Electronic Energy	-2092.35415326	Eh
One Electron Energy	-3555.72049546	Eh
Two Electron Energy	1463.36634220	Eh
Potential Energy	-2014.93331112	Eh
Kinetic Energy	1004.32394208	Eh
Virial Ratio	2.00625837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.76447	8.16255	-2.60192
y	19.71217	-17.92049	1.79168
z	10.09178	-9.58488	0.50690
μ [Debye]			8.13259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60936904	Eh
Dispersion correction	-0.01308284	Eh
Final Single Point Energy	-1010.51590201	Eh
CPCM Dielectric	-0.0800955	Eh
Nuclear Repulsion	1081.74478422	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.823351	-1.751697	-1.159813
F	2.189850	-1.658761	-1.380217
F	0.324947	-2.959192	-1.619541
F	0.549845	-1.605143	0.202769
O	0.159135	-0.661252	-1.953150
H	-0.880746	-0.707263	-2.019980
H	0.432350	0.300700	-1.722151
H	-0.912922	2.385440	1.173696
H	3.327246	0.461996	-0.429941
H	-1.275250	-1.221914	1.785748
O	0.819346	1.709774	-1.340980
H	1.669590	1.601106	-0.821162
O	-2.330899	-0.726466	-2.121533
H	-2.647876	-0.209733	-1.336489
H	1.048235	2.217449	-2.128371
H	-2.609227	-1.635644	-1.960778
O	3.009804	1.258027	0.010778
H	2.711153	0.945310	0.900800
O	-1.254250	2.655584	0.298893
H	-0.539712	2.408284	-0.317214
O	-1.900037	-0.625172	2.211038
H	-2.392458	-0.226113	1.464566
O	-2.998103	0.671801	0.033623
H	-2.388672	1.457798	0.088886
H	-3.893568	1.023572	0.076608
O	-0.304332	1.500503	2.651453
H	-0.506895	1.900385	3.503776
H	-0.897962	0.713444	2.576020
O	2.172687	0.374554	2.405669
H	1.964573	-0.547231	2.216098
H	1.296435	0.799265	2.539473

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	1.387276
B1	F4	1.397467
B1	F3	1.384847
B1	O5	1.503209
O5	H7	1.026333
O5	H6	1.043042
H8	O19	0.977120
H9	O17	0.963674
H10	O21	0.962980
O11	H15	0.964421
O11	H12	1.002464
O13	H14	0.991858
O13	H16	0.964320
O17	H18	0.989507
O19	H20	0.975351
O21	H22	0.979258
O23	H24	0.996118
O23	H25	0.963041
O26	H28	0.988711
O26	H27	0.963012
O29	H31	0.982904
O29	H30	0.963813

Solvation input


CPCM Dielectric	-0.08007596Eh
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	-1010.60945781	Eh
Nuclear Repulsion	1082.23092591	Eh
Electronic Energy	-2092.84038372	Eh
One Electron Energy	-3556.68438304	Eh
Two Electron Energy	1463.84399932	Eh
Potential Energy	-2014.93597642	Eh
Kinetic Energy	1004.32651861	Eh
Virial Ratio	2.00625587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68282	8.12775	-2.55507
y	19.70377	-17.89102	1.81275
z	10.20563	-9.69603	0.50960
μ [Debye]			8.06761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60945781	Eh
Dispersion correction	-0.01309813	Eh
Final Single Point Energy	-1010.51591809	Eh
CPCM Dielectric	-0.08007596	Eh
Nuclear Repulsion	1082.23092591	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.823605	-1.750400	-1.156970
F	2.189840	-1.661320	-1.381421
F	0.322052	-2.960098	-1.606632
F	0.554092	-1.593086	0.204937
O	0.158978	-0.663717	-1.955650
H	-0.881378	-0.707809	-2.022551
H	0.431292	0.298309	-1.723559
H	-0.914573	2.384364	1.174811
H	3.330261	0.459933	-0.431048
H	-1.278080	-1.226744	1.786065
O	0.818690	1.706113	-1.340080
H	1.668688	1.596521	-0.819618
O	-2.330616	-0.719568	-2.125837
H	-2.648035	-0.206156	-1.338974
H	1.048212	2.214285	-2.126930
H	-2.614675	-1.627335	-1.972445
O	3.011327	1.255925	0.007875
H	2.714601	0.945332	0.898972
O	-1.255993	2.656396	0.300763
H	-0.541858	2.408887	-0.315458
O	-1.901752	-0.628660	2.210986
H	-2.393817	-0.229215	1.464692
O	-2.999463	0.671693	0.033966
H	-2.390652	1.457881	0.090049
H	-3.895163	1.022648	0.078675
O	-0.304729	1.496137	2.648848
H	-0.505523	1.895775	3.501592
H	-0.898362	0.708852	2.574644
O	2.175277	0.383851	2.405047
H	1.977413	-0.540069	2.229204
H	1.295996	0.800655	2.534895

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	1.387412
B1	F4	1.397203
B1	F3	1.384601
B1	O5	1.503496
O5	H7	1.026409
O5	H6	1.043437
H8	O19	0.977000
H9	O17	0.963315
H10	O21	0.962927
O11	H15	0.964392
O11	H12	1.002690
O13	H14	0.991716
O13	H16	0.963462
O17	H18	0.989226
O19	H20	0.975181
O21	H22	0.979101
O23	H24	0.995936
O23	H25	0.963040
O26	H28	0.988799
O26	H27	0.962913
O29	H31	0.981693
O29	H30	0.961093

Solvation input


CPCM Dielectric	-0.07997411Eh
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	-1010.60941964	Eh
Nuclear Repulsion	1082.37470441	Eh
Electronic Energy	-2092.98412405	Eh
One Electron Energy	-3556.99614571	Eh
Two Electron Energy	1464.01202166	Eh
Potential Energy	-2014.94878826	Eh
Kinetic Energy	1004.33936861	Eh
Virial Ratio	2.00624296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68436	8.12813	-2.55623
y	19.67425	-17.87963	1.79462
z	10.17672	-9.66104	0.51567
μ [Debye]			8.04627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60941964	Eh
Dispersion correction	-0.01309605	Eh
Final Single Point Energy	-1010.5159231	Eh
CPCM Dielectric	-0.07997411	Eh
Nuclear Repulsion	1082.37470441	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.822953	-1.749994	-1.157819
F	2.190344	-1.659547	-1.379907
F	0.322513	-2.959530	-1.611646
F	0.551566	-1.595791	0.204306
O	0.158781	-0.662440	-1.955745
H	-0.881598	-0.706896	-2.022387
H	0.430941	0.299357	-1.722932
H	-0.914183	2.384719	1.173397
H	3.330385	0.462154	-0.430145
H	-1.277749	-1.224821	1.788486
O	0.819990	1.707018	-1.340143
H	1.668513	1.597347	-0.817041
O	-2.331231	-0.722324	-2.125045
H	-2.648616	-0.207173	-1.339039
H	1.051871	2.215238	-2.126257
H	-2.613869	-1.630331	-1.968143
O	3.012064	1.257667	0.009388
H	2.715131	0.944890	0.899665
O	-1.256125	2.655835	0.299313
H	-0.541310	2.409488	-0.316500
O	-1.901996	-0.627124	2.213037
H	-2.394358	-0.228718	1.466396
O	-2.998657	0.670014	0.034049
H	-2.389612	1.456118	0.088988
H	-3.894283	1.021122	0.078944
O	-0.303717	1.497331	2.648132
H	-0.504672	1.896951	3.500798
H	-0.896665	0.709327	2.575122
O	2.174150	0.379085	2.404735
H	1.967073	-0.542985	2.221540
H	1.298006	0.803399	2.535085

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	1.388259
B1	F4	1.397431
B1	F3	1.385416
B1	O5	1.503524
O5	H7	1.026317
O5	H6	1.043459
H8	O19	0.976960
H9	O17	0.962995
H10	O21	0.962896
O11	H15	0.964381
O11	H12	1.002823
O13	H14	0.991927
O13	H16	0.963836
O17	H18	0.989238
O19	H20	0.975127
O21	H22	0.979092
O23	H24	0.995949
O23	H25	0.963036
O26	H28	0.988872
O26	H27	0.962870
O29	H31	0.982172
O29	H30	0.962629

Solvation input


CPCM Dielectric	-0.08002005Eh
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	-1010.60943368	Eh
Nuclear Repulsion	1082.29313422	Eh
Electronic Energy	-2092.90256789	Eh
One Electron Energy	-3556.81536764	Eh
Two Electron Energy	1463.91279974	Eh
Potential Energy	-2014.93682303	Eh
Kinetic Energy	1004.32738935	Eh
Virial Ratio	2.00625498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68111	8.12233	-2.55878
y	19.68000	-17.87562	1.80438
z	10.18726	-9.67039	0.51688
μ [Debye]			8.06607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60943368	Eh
Dispersion correction	-0.01309818	Eh
Final Single Point Energy	-1010.51593308	Eh
CPCM Dielectric	-0.08002005	Eh
Nuclear Repulsion	1082.29313422	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF26_orca
B	0.822953	-1.749994	-1.157819
F	2.190344	-1.659547	-1.379907
F	0.322513	-2.959530	-1.611646
F	0.551566	-1.595791	0.204306
O	0.158781	-0.662440	-1.955745
H	-0.881598	-0.706896	-2.022387
H	0.430941	0.299357	-1.722932
H	-0.914183	2.384719	1.173397
H	3.330385	0.462154	-0.430145
H	-1.277749	-1.224821	1.788486
O	0.819990	1.707018	-1.340143
H	1.668513	1.597347	-0.817041
O	-2.331231	-0.722324	-2.125045
H	-2.648616	-0.207173	-1.339039
H	1.051871	2.215238	-2.126257
H	-2.613869	-1.630331	-1.968143
O	3.012064	1.257667	0.009388
H	2.715131	0.944890	0.899665
O	-1.256125	2.655835	0.299313
H	-0.541310	2.409488	-0.316500
O	-1.901996	-0.627124	2.213037
H	-2.394358	-0.228718	1.466396
O	-2.998657	0.670014	0.034049
H	-2.389612	1.456118	0.088988
H	-3.894283	1.021122	0.078944
O	-0.303717	1.497331	2.648132
H	-0.504672	1.896951	3.500798
H	-0.896665	0.709327	2.575122
O	2.174150	0.379085	2.404735
H	1.967073	-0.542985	2.221540
H	1.298006	0.803399	2.535085

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	1.388259
B1	F4	1.397431
B1	F3	1.385416
B1	O5	1.503524
O5	H7	1.026317
O5	H6	1.043459
H8	O19	0.976960
H9	O17	0.962995
H10	O21	0.962896
O11	H15	0.964381
O11	H12	1.002823
O13	H14	0.991927
O13	H16	0.963836
O17	H18	0.989238
O19	H20	0.975127
O21	H22	0.979092
O23	H24	0.995949
O23	H25	0.963036
O26	H28	0.988872
O26	H27	0.962870
O29	H31	0.982172
O29	H30	0.962629

Solvation input


CPCM Dielectric	-0.08002095Eh
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	-1010.60946300	Eh
Nuclear Repulsion	1082.29313422	Eh
Electronic Energy	-2092.90259722	Eh
One Electron Energy	-3556.81698139	Eh
Two Electron Energy	1463.91438417	Eh
Potential Energy	-2014.93882845	Eh
Kinetic Energy	1004.32936545	Eh
Virial Ratio	2.00625303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68111	8.12223	-2.55888
y	19.68000	-17.87539	1.80461
z	10.18726	-9.67042	0.51685
μ [Debye]			8.06659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.609463	Eh
Dispersion correction	-0.01309818	Eh
Final Single Point Energy	-1010.51596241	Eh
CPCM Dielectric	-0.08002095	Eh
Nuclear Repulsion	1082.29313422	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497980
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 )
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