/7H2O/7H2O-BF3/water CONF19

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.901947	1.815146	0.739588
H	1.707837	1.118480	0.557262
H	0.715760	2.253915	-0.160706
H	2.519256	0.124897	-0.752571
O	-0.042925	-1.429036	2.892420
H	-0.513396	-0.816579	2.295993
O	-1.203867	0.341837	1.082761
H	0.079393	1.260459	0.928981
H	-0.607100	-2.208004	2.942570
H	-1.877039	0.857098	1.542736
O	2.695960	0.227068	0.202618
H	2.452753	-0.654074	0.603407
O	1.954356	-2.109804	1.205068
H	1.246964	-1.887303	1.858891
H	1.474103	-2.480677	0.455082
O	0.434811	2.695645	-1.641596
H	0.809434	1.913621	-2.091590
H	-0.518076	2.586779	-1.730011
O	1.495035	0.199607	-2.344810
H	1.715799	-0.195716	-3.194669
H	0.751322	-0.316591	-2.005536
B	-1.712638	-0.265072	-0.149475
F	-0.683057	-1.058229	-0.682323
F	-2.831937	-1.058249	0.116014
F	-2.058513	0.712139	-1.101638

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.018682
O1	H2	1.080761
O1	H8	1.010021
H4	O11	0.976754
O5	H6	0.975793
O5	H9	0.963120
O7	H10	0.964485
O7	B22	1.464784
O11	H12	0.998095
O13	H14	0.988633
O13	H15	0.964712
O16	H18	0.963152
O16	H17	0.976933
O19	H20	0.962952
O19	H21	0.966787
B22	F23	1.404657
B22	F24	1.397299
B22	F25	1.407546

Solvation input


CPCM Dielectric	-0.07193571Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02721484	Eh
Nuclear Repulsion	817.41420400	Eh
Electronic Energy	-1675.44141885	Eh
One Electron Energy	-2817.32762941	Eh
Two Electron Energy	1141.88621057	Eh
Potential Energy	-1710.71089223	Eh
Kinetic Energy	852.68367739	Eh
Virial Ratio	2.00626673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62312	-16.22789	0.39524
y	2.99393	-3.00964	-0.01571
z	2.75594	-3.98234	-1.22639
μ [Debye]			3.27537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02721484	Eh
Dispersion correction	-0.0105409	Eh
Final Single Point Energy	-857.94896581	Eh
CPCM Dielectric	-0.07193571	Eh
Nuclear Repulsion	817.414204	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.904057	1.819391	0.741104
H	1.706754	1.119809	0.556785
H	0.717398	2.256931	-0.159671
H	2.518213	0.123452	-0.755029
O	-0.045430	-1.435370	2.892420
H	-0.511572	-0.809906	2.305061
O	-1.205952	0.349280	1.085503
H	0.079887	1.266279	0.932857
H	-0.618146	-2.207773	2.932547
H	-1.882318	0.859232	1.546824
O	2.693955	0.226106	0.200069
H	2.448871	-0.654514	0.600465
O	1.953854	-2.109294	1.206662
H	1.242011	-1.890278	1.854423
H	1.481114	-2.488286	0.457922
O	0.436049	2.694213	-1.642341
H	0.813071	1.911984	-2.090626
H	-0.517364	2.581666	-1.732469
O	1.496704	0.199681	-2.350007
H	1.720715	-0.192341	-3.200390
H	0.755812	-0.321380	-2.014137
B	-1.712419	-0.263735	-0.145777
F	-0.673431	-1.046513	-0.678700
F	-2.822937	-1.068926	0.120429
F	-2.072727	0.707666	-1.095591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.018665
O1	H2	1.080607
O1	H8	1.010920
H4	O11	0.976543
O5	H6	0.976465
O5	H9	0.962403
O7	H10	0.964541
O7	B22	1.465724
O11	H12	0.997935
O13	H14	0.987058
O13	H15	0.963187
O16	H18	0.964254
O16	H17	0.977234
O19	H20	0.962815
O19	H21	0.966040
B22	F23	1.405790
B22	F24	1.397300
B22	F25	1.405556

Solvation input


CPCM Dielectric	-0.07193672Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02713464	Eh
Nuclear Repulsion	817.22427508	Eh
Electronic Energy	-1675.25140972	Eh
One Electron Energy	-2816.96673620	Eh
Two Electron Energy	1141.71532647	Eh
Potential Energy	-1710.71181914	Eh
Kinetic Energy	852.68468449	Eh
Virial Ratio	2.00626545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61392	-16.22002	0.39389
y	2.99458	-3.00781	-0.01323
z	2.71322	-3.95431	-1.24109
μ [Debye]			3.30984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02713464	Eh
Dispersion correction	-0.01053104	Eh
Final Single Point Energy	-857.94900999	Eh
CPCM Dielectric	-0.07193672	Eh
Nuclear Repulsion	817.22427508	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.908666	1.830572	0.745390
H	1.702913	1.123788	0.556442
H	0.720782	2.263280	-0.157368
H	2.514279	0.119937	-0.760213
O	-0.057854	-1.448524	2.892253
H	-0.513255	-0.805910	2.314431
O	-1.212150	0.373928	1.094622
H	0.080266	1.283563	0.943786
H	-0.643330	-2.211956	2.909477
H	-1.896537	0.869168	1.560457
O	2.687821	0.223413	0.194791
H	2.440350	-0.656494	0.594707
O	1.955092	-2.110089	1.211906
H	1.234826	-1.895771	1.848815
H	1.497743	-2.510953	0.466757
O	0.439988	2.685445	-1.645734
H	0.819654	1.901133	-2.089424
H	-0.513763	2.567639	-1.739839
O	1.507077	0.199681	-2.367637
H	1.741450	-0.181101	-3.220325
H	0.767253	-0.330636	-2.046209
B	-1.713082	-0.255804	-0.133291
F	-0.647655	-1.006316	-0.669504
F	-2.794750	-1.098659	0.140413
F	-2.119660	0.698080	-1.076853

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.018582
O1	H2	1.079849
O1	H8	1.012337
H4	O11	0.976144
O5	H6	0.976842
O5	H9	0.962241
O7	H10	0.964702
O7	B22	1.468082
O11	H12	0.997703
O13	H14	0.985073
O13	H15	0.961825
O16	H18	0.965596
O16	H17	0.977830
O19	H20	0.962810
O19	H21	0.965345
B22	F23	1.409229
B22	F24	1.398329
B22	F25	1.401966

Solvation input


CPCM Dielectric	-0.07198707Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02685197	Eh
Nuclear Repulsion	816.49552189	Eh
Electronic Energy	-1674.52237387	Eh
One Electron Energy	-2815.57007510	Eh
Two Electron Energy	1141.04770123	Eh
Potential Energy	-1710.70032029	Eh
Kinetic Energy	852.67346832	Eh
Virial Ratio	2.00627835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.60358	-16.20504	0.39854
y	2.95743	-2.97913	-0.02170
z	2.56611	-3.86060	-1.29448
μ [Debye]			3.44316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02685197	Eh
Dispersion correction	-0.01050026	Eh
Final Single Point Energy	-857.94909223	Eh
CPCM Dielectric	-0.07198707	Eh
Nuclear Repulsion	816.49552189	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.913630	1.843828	0.748987
H	1.698341	1.129842	0.557195
H	0.725263	2.268110	-0.157677
H	2.508861	0.115329	-0.765347
O	-0.078989	-1.466108	2.890409
H	-0.518077	-0.798361	2.328018
O	-1.220496	0.408604	1.107928
H	0.079688	1.306506	0.956146
H	-0.680308	-2.218786	2.872622
H	-1.913216	0.883174	1.583706
O	2.679650	0.219361	0.189720
H	2.430401	-0.659517	0.589841
O	1.959682	-2.112207	1.222842
H	1.225919	-1.906281	1.845291
H	1.526120	-2.547689	0.481704
O	0.445067	2.669597	-1.652327
H	0.832248	1.885194	-2.090852
H	-0.507459	2.543706	-1.753205
O	1.527738	0.202058	-2.395972
H	1.777713	-0.160698	-3.252639
H	0.788839	-0.341885	-2.095400
B	-1.718567	-0.241659	-0.112939
F	-0.620617	-0.939095	-0.668635
F	-2.750114	-1.146230	0.178355
F	-2.205281	0.690705	-1.040770

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.018596
O1	H2	1.078115
O1	H8	1.013454
H4	O11	0.975779
O5	H6	0.977225
O5	H9	0.963548
O7	H10	0.965113
O7	B22	1.470181
O11	H12	0.997321
O13	H14	0.984000
O13	H15	0.962760
O16	H18	0.966090
O16	H17	0.978520
O19	H20	0.963306
O19	H21	0.965499
B22	F23	1.414464
B22	F24	1.402566
B22	F25	1.402520

Solvation input


CPCM Dielectric	-0.07233804Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02611300	Eh
Nuclear Repulsion	814.84118507	Eh
Electronic Energy	-1672.86729807	Eh
One Electron Energy	-2812.36365811	Eh
Two Electron Energy	1139.49636004	Eh
Potential Energy	-1710.65712815	Eh
Kinetic Energy	852.63101515	Eh
Virial Ratio	2.00632759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65799	-16.22056	0.43743
y	2.87475	-2.91544	-0.04069
z	2.33726	-3.70654	-1.36928
μ [Debye]			3.65518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.026113	Eh
Dispersion correction	-0.01044578	Eh
Final Single Point Energy	-857.94897294	Eh
CPCM Dielectric	-0.07233804	Eh
Nuclear Repulsion	814.84118507	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.909784	1.836436	0.746370
H	1.699685	1.127268	0.557399
H	0.721674	2.263409	-0.159153
H	2.510848	0.117556	-0.762472
O	-0.071764	-1.457630	2.891461
H	-0.517894	-0.803206	2.321746
O	-1.216820	0.391622	1.103741
H	0.078811	1.295228	0.949910
H	-0.663661	-2.216315	2.888971
H	-1.902920	0.878279	1.575504
O	2.682581	0.220799	0.192718
H	2.435413	-0.658756	0.593041
O	1.959950	-2.112098	1.221185
H	1.231878	-1.901799	1.850390
H	1.516769	-2.534486	0.478806
O	0.441439	2.673610	-1.650241
H	0.826991	1.890902	-2.092301
H	-0.510836	2.551161	-1.748255
O	1.522752	0.203148	-2.387259
H	1.766390	-0.165104	-3.242918
H	0.783008	-0.335232	-2.079076
B	-1.718171	-0.245917	-0.120098
F	-0.640909	-0.966721	-0.674582
F	-2.769268	-1.124057	0.163024
F	-2.169669	0.699377	-1.050657

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.018658
O1	H2	1.078227
O1	H8	1.012349
H4	O11	0.975981
O5	H6	0.975642
O5	H9	0.962264
O7	H10	0.964432
O7	B22	1.468193
O11	H12	0.997481
O13	H14	0.984994
O13	H15	0.962262
O16	H18	0.965105
O16	H17	0.978110
O19	H20	0.962871
O19	H21	0.965428
B22	F23	1.409789
B22	F24	1.398604
B22	F25	1.401203

Solvation input


CPCM Dielectric	-0.07227403Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02653235	Eh
Nuclear Repulsion	815.57727591	Eh
Electronic Energy	-1673.60380826	Eh
One Electron Energy	-2813.79370359	Eh
Two Electron Energy	1140.18989533	Eh
Potential Energy	-1710.69878835	Eh
Kinetic Energy	852.67225600	Eh
Virial Ratio	2.00627941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66500	-16.22929	0.43571
y	2.89060	-2.92580	-0.03520
z	2.42860	-3.77020	-1.34160
μ [Debye]			3.58651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02653235	Eh
Dispersion correction	-0.01046266	Eh
Final Single Point Energy	-857.94913831	Eh
CPCM Dielectric	-0.07227403	Eh
Nuclear Repulsion	815.57727591	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.909469	1.836725	0.745191
H	1.697363	1.126400	0.557800
H	0.721392	2.261012	-0.161805
H	2.510242	0.115721	-0.762780
O	-0.077687	-1.460036	2.892570
H	-0.518610	-0.800648	2.325612
O	-1.217545	0.395601	1.106882
H	0.077428	1.298782	0.951247
H	-0.671416	-2.217200	2.881363
H	-1.902077	0.880502	1.582371
O	2.680611	0.218551	0.192592
H	2.434410	-0.660961	0.593336
O	1.963016	-2.113205	1.228491
H	1.231619	-1.903300	1.854419
H	1.526098	-2.546487	0.488193
O	0.439956	2.667413	-1.652258
H	0.829887	1.886909	-2.094512
H	-0.511367	2.541793	-1.750747
O	1.530042	0.205922	-2.395512
H	1.777743	-0.154772	-3.253269
H	0.789399	-0.335541	-2.094759
B	-1.721277	-0.240619	-0.115818
F	-0.643274	-0.946345	-0.686000
F	-2.757338	-1.135064	0.170281
F	-2.192048	0.706345	-1.035899

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.018840
O1	H2	1.077244
O1	H8	1.011995
H4	O11	0.975877
O5	H6	0.975011
O5	H9	0.962256
O7	H10	0.964263
O7	B22	1.467487
O11	H12	0.997373
O13	H14	0.985286
O13	H15	0.962638
O16	H18	0.964622
O16	H17	0.978172
O19	H20	0.962914
O19	H21	0.965498
B22	F23	1.408988
B22	F24	1.398323
B22	F25	1.401754

Solvation input


CPCM Dielectric	-0.07243785Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02645665	Eh
Nuclear Repulsion	815.20491305	Eh
Electronic Energy	-1673.23136971	Eh
One Electron Energy	-2813.07493708	Eh
Two Electron Energy	1139.84356738	Eh
Potential Energy	-1710.70467804	Eh
Kinetic Energy	852.67822139	Eh
Virial Ratio	2.00627228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70730	-16.24973	0.45757
y	2.84210	-2.88821	-0.04611
z	2.38975	-3.74732	-1.35757
μ [Debye]			3.64329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02645665	Eh
Dispersion correction	-0.01044636	Eh
Final Single Point Energy	-857.94917259	Eh
CPCM Dielectric	-0.07243785	Eh
Nuclear Repulsion	815.20491305	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.908679	1.833498	0.742689
H	1.697742	1.125440	0.557389
H	0.718951	2.256006	-0.165293
H	2.511178	0.111169	-0.761505
O	-0.079866	-1.457680	2.895839
H	-0.518493	-0.800106	2.325770
O	-1.216246	0.392022	1.106443
H	0.078149	1.294900	0.950453
H	-0.671664	-2.216192	2.884160
H	-1.896202	0.879881	1.585614
O	2.680373	0.214367	0.193870
H	2.434617	-0.664220	0.596670
O	1.966088	-2.115513	1.238476
H	1.234981	-1.903286	1.864387
H	1.529916	-2.553438	0.500595
O	0.435822	2.661820	-1.652805
H	0.829303	1.884257	-2.097138
H	-0.514945	2.533777	-1.749435
O	1.536735	0.210655	-2.402089
H	1.784860	-0.143815	-3.262182
H	0.793952	-0.330642	-2.106411
B	-1.725505	-0.235985	-0.117199
F	-0.651118	-0.928442	-0.707391
F	-2.751194	-1.140967	0.169486
F	-2.210091	0.719999	-1.023553

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.019285
O1	H2	1.076245
O1	H8	1.011451
H4	O11	0.975714
O5	H6	0.974564
O5	H9	0.962134
O7	H10	0.964340
O7	B22	1.466641
O11	H12	0.997276
O13	H14	0.985557
O13	H15	0.962545
O16	H18	0.964204
O16	H17	0.978194
O19	H20	0.962795
O19	H21	0.965481
B22	F23	1.407882
B22	F24	1.397576
B22	F25	1.403640

Solvation input


CPCM Dielectric	-0.07259226Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02644497	Eh
Nuclear Repulsion	814.82404572	Eh
Electronic Energy	-1672.85049069	Eh
One Electron Energy	-2812.31642315	Eh
Two Electron Energy	1139.46593246	Eh
Potential Energy	-1710.70947114	Eh
Kinetic Energy	852.68302617	Eh
Virial Ratio	2.00626659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76488	-16.28635	0.47853
y	2.78080	-2.84020	-0.05940
z	2.41236	-3.76719	-1.35482
μ [Debye]			3.65530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02644497	Eh
Dispersion correction	-0.01043356	Eh
Final Single Point Energy	-857.94919554	Eh
CPCM Dielectric	-0.07259226	Eh
Nuclear Repulsion	814.82404572	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.909933	1.828261	0.740032
H	1.696905	1.118393	0.556990
H	0.721139	2.251494	-0.168531
H	2.514813	0.104930	-0.760504
O	-0.078653	-1.450918	2.903354
H	-0.516301	-0.798156	2.325992
O	-1.212563	0.383289	1.102719
H	0.078598	1.290738	0.947013
H	-0.667817	-2.211996	2.895296
H	-1.887613	0.876621	1.583661
O	2.682805	0.208677	0.194733
H	2.437586	-0.669123	0.599068
O	1.965863	-2.115916	1.249514
H	1.235453	-1.901631	1.875829
H	1.528512	-2.557939	0.514039
O	0.429370	2.659638	-1.650327
H	0.826171	1.885285	-2.097638
H	-0.521221	2.527485	-1.743321
O	1.539871	0.217822	-2.406610
H	1.786782	-0.130271	-3.269766
H	0.793778	-0.321933	-2.116046
B	-1.728473	-0.234995	-0.123066
F	-0.658337	-0.918988	-0.728862
F	-2.750101	-1.144073	0.160891
F	-2.220471	0.730793	-1.017615

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.019929
O1	H2	1.075519
O1	H8	1.011380
H4	O11	0.975429
O5	H6	0.975182
O5	H9	0.962507
O7	H10	0.964559
O7	B22	1.466624
O11	H12	0.997072
O13	H14	0.985742
O13	H15	0.963111
O16	H18	0.964228
O16	H17	0.978346
O19	H20	0.962898
O19	H21	0.965618
B22	F23	1.407134
B22	F24	1.396703
B22	F25	1.405356

Solvation input


CPCM Dielectric	-0.07275783Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02645329	Eh
Nuclear Repulsion	814.49336127	Eh
Electronic Energy	-1672.51981456	Eh
One Electron Energy	-2811.65207090	Eh
Two Electron Energy	1139.13225634	Eh
Potential Energy	-1710.70862892	Eh
Kinetic Energy	852.68217563	Eh
Virial Ratio	2.00626761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80857	-16.31881	0.48976
y	2.74515	-2.81538	-0.07022
z	2.47350	-3.82162	-1.34812
μ [Debye]			3.65014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02645329	Eh
Dispersion correction	-0.01042553	Eh
Final Single Point Energy	-857.94918903	Eh
CPCM Dielectric	-0.07275783	Eh
Nuclear Repulsion	814.49336127	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.911524	1.824821	0.739299
H	1.701304	1.118934	0.554690
H	0.719193	2.249546	-0.168285
H	2.517048	0.099314	-0.760396
O	-0.076397	-1.444555	2.908703
H	-0.516140	-0.798027	2.325103
O	-1.209912	0.376382	1.099073
H	0.083083	1.282441	0.945632
H	-0.663042	-2.207700	2.907380
H	-1.882617	0.874365	1.578677
O	2.684880	0.204382	0.194538
H	2.436952	-0.671634	0.601030
O	1.962966	-2.116161	1.254121
H	1.234474	-1.898642	1.881585
H	1.522139	-2.556743	0.520000
O	0.426531	2.661150	-1.647162
H	0.823955	1.888549	-2.097169
H	-0.524171	2.526965	-1.738148
O	1.539166	0.223276	-2.408622
H	1.783931	-0.121853	-3.273600
H	0.792088	-0.315808	-2.119387
B	-1.728672	-0.237611	-0.128160
F	-0.660283	-0.922111	-0.735730
F	-2.752909	-1.143988	0.153068
F	-2.219047	0.732177	-1.019317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.020339
O1	H2	1.075225
O1	H8	1.011466
H4	O11	0.975247
O5	H6	0.975685
O5	H9	0.962572
O7	H10	0.964645
O7	B22	1.467038
O11	H12	0.997050
O13	H14	0.985762
O13	H15	0.963003
O16	H18	0.964426
O16	H17	0.978450
O19	H20	0.962918
O19	H21	0.965606
B22	F23	1.406818
B22	F24	1.396306
B22	F25	1.405389

Solvation input


CPCM Dielectric	-0.07280428Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02647531	Eh
Nuclear Repulsion	814.41794704	Eh
Electronic Energy	-1672.44442235	Eh
One Electron Energy	-2811.48895638	Eh
Two Electron Energy	1139.04453403	Eh
Potential Energy	-1710.70685803	Eh
Kinetic Energy	852.68038272	Eh
Virial Ratio	2.00626975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81465	-16.32626	0.48840
y	2.75802	-2.82396	-0.06594
z	2.51909	-3.86194	-1.34285
μ [Debye]			3.63586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02647531	Eh
Dispersion correction	-0.01042556	Eh
Final Single Point Energy	-857.94918906	Eh
CPCM Dielectric	-0.07280428	Eh
Nuclear Repulsion	814.41794704	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF19_orca
O	0.911524	1.824821	0.739299
H	1.701304	1.118934	0.554690
H	0.719193	2.249546	-0.168285
H	2.517048	0.099314	-0.760396
O	-0.076397	-1.444555	2.908703
H	-0.516140	-0.798027	2.325103
O	-1.209912	0.376382	1.099073
H	0.083083	1.282441	0.945632
H	-0.663042	-2.207700	2.907380
H	-1.882617	0.874365	1.578677
O	2.684880	0.204382	0.194538
H	2.436952	-0.671634	0.601030
O	1.962966	-2.116161	1.254121
H	1.234474	-1.898642	1.881585
H	1.522139	-2.556743	0.520000
O	0.426531	2.661150	-1.647162
H	0.823955	1.888549	-2.097169
H	-0.524171	2.526965	-1.738148
O	1.539166	0.223276	-2.408622
H	1.783931	-0.121853	-3.273600
H	0.792088	-0.315808	-2.119387
B	-1.728672	-0.237611	-0.128160
F	-0.660283	-0.922111	-0.735730
F	-2.752909	-1.143988	0.153068
F	-2.219047	0.732177	-1.019317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.020339
O1	H2	1.075225
O1	H8	1.011466
H4	O11	0.975247
O5	H6	0.975685
O5	H9	0.962572
O7	H10	0.964645
O7	B22	1.467038
O11	H12	0.997050
O13	H14	0.985762
O13	H15	0.963003
O16	H18	0.964426
O16	H17	0.978450
O19	H20	0.962918
O19	H21	0.965606
B22	F23	1.406818
B22	F24	1.396306
B22	F25	1.405389

Solvation input


CPCM Dielectric	-0.07280432Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02648882	Eh
Nuclear Repulsion	814.41794704	Eh
Electronic Energy	-1672.44443586	Eh
One Electron Energy	-2811.48990914	Eh
Two Electron Energy	1139.04547328	Eh
Potential Energy	-1710.70777373	Eh
Kinetic Energy	852.68128491	Eh
Virial Ratio	2.00626870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81465	-16.32636	0.48829
y	2.75802	-2.82402	-0.06600
z	2.51909	-3.86198	-1.34289
μ [Debye]			3.63588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02648882	Eh
Dispersion correction	-0.01042556	Eh
Final Single Point Energy	-857.94920257	Eh
CPCM Dielectric	-0.07280432	Eh
Nuclear Repulsion	814.41794704	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496405
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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