/7H2O/7H2O-BF3/water CONF30

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.201897	1.895672	1.471986
H	0.903795	1.304360	1.964867
H	0.525970	2.041258	0.503313
H	1.497084	0.065210	3.399605
O	2.295953	-0.052151	-1.463270
H	1.616892	-0.547174	-1.984361
O	-1.956001	0.574406	1.208222
H	-0.670991	1.365518	1.398286
H	3.073177	0.012644	-2.028016
H	-2.676289	1.204706	1.097230
O	1.912317	0.486578	2.638684
H	2.124324	-0.255524	2.011884
O	2.394774	-1.451373	0.882789
H	1.543922	-1.901146	0.860057
H	2.435199	-0.969286	0.029215
O	0.930468	2.204597	-0.933400
H	1.489740	1.420171	-1.151997
H	0.114643	2.062953	-1.429304
O	0.293251	-1.311509	-2.726755
H	-0.438781	-0.846114	-2.299319
H	0.260169	-2.195179	-2.343583
B	-1.960844	-0.467466	0.190345
F	-0.908713	-1.338874	0.470784
F	-3.175566	-1.166876	0.185758
F	-1.767865	0.075747	-1.112634

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	1.031768
O1	H8	1.023928
O1	H2	1.041750
H4	O11	0.963831
O5	H9	0.962919
O5	H6	0.988791
O7	H10	0.963541
O7	B22	1.456569
O11	H12	0.994254
O13	H14	0.962685
O13	H15	0.981137
O16	H17	0.987873
O16	H18	0.965171
O19	H21	0.963736
O19	H20	0.967039
B22	F25	1.424807
B22	F24	1.401694
B22	F23	1.394625

Solvation input


CPCM Dielectric	-0.07348960Eh
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	-858.02560303	Eh
Nuclear Repulsion	802.72639445	Eh
Electronic Energy	-1660.75199748	Eh
One Electron Energy	-2788.66118248	Eh
Two Electron Energy	1127.90918500	Eh
Potential Energy	-1710.72593300	Eh
Kinetic Energy	852.70032997	Eh
Virial Ratio	2.00624519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.23093	-17.33472	1.89622
y	5.77642	-5.28222	0.49420
z	-0.21319	-0.36122	-0.57441
μ [Debye]			5.19038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02560303	Eh
Dispersion correction	-0.00984191	Eh
Final Single Point Energy	-857.95114282	Eh
CPCM Dielectric	-0.0734896	Eh
Nuclear Repulsion	802.72639445	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.202952	1.893727	1.471035
H	0.905704	1.303846	1.964384
H	0.527585	2.040634	0.502854
H	1.498655	0.066875	3.399204
O	2.296673	-0.050440	-1.462318
H	1.617960	-0.545107	-1.984579
O	-1.955058	0.572004	1.207775
H	-0.668543	1.361435	1.396377
H	3.074524	0.013949	-2.026483
H	-2.674152	1.204097	1.099746
O	1.914987	0.486758	2.638076
H	2.126344	-0.256171	2.011830
O	2.396736	-1.450180	0.883450
H	1.544980	-1.897876	0.858703
H	2.438444	-0.968162	0.030096
O	0.932557	2.206675	-0.933249
H	1.490630	1.421797	-1.152993
H	0.117622	2.067150	-1.430169
O	0.294053	-1.311878	-2.723281
H	-0.441021	-0.849984	-2.297520
H	0.266414	-2.195003	-2.339642
B	-1.968427	-0.468265	0.188798
F	-0.918743	-1.346058	0.465964
F	-3.185714	-1.161429	0.186015
F	-1.776663	0.072753	-1.113681

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	1.031670
O1	H8	1.023920
O1	H2	1.041736
H4	O11	0.963820
O5	H9	0.963058
O5	H6	0.988991
O7	H10	0.963487
O7	B22	1.456246
O11	H12	0.994384
O13	H14	0.962566
O13	H15	0.980966
O16	H17	0.987809
O16	H18	0.964632
O19	H21	0.963251
O19	H20	0.966929
B22	F25	1.423350
B22	F24	1.400811
B22	F23	1.396130

Solvation input


CPCM Dielectric	-0.07368481Eh
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	-858.02549805	Eh
Nuclear Repulsion	802.35861563	Eh
Electronic Energy	-1660.38411368	Eh
One Electron Energy	-2787.92463796	Eh
Two Electron Energy	1127.54052428	Eh
Potential Energy	-1710.73073246	Eh
Kinetic Energy	852.70523441	Eh
Virial Ratio	2.00623928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.31045	-17.39507	1.91538
y	5.79050	-5.29006	0.50044
z	-0.19970	-0.37623	-0.57593
μ [Debye]			5.24055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02549805	Eh
Dispersion correction	-0.00983191	Eh
Final Single Point Energy	-857.95110138	Eh
CPCM Dielectric	-0.07368481	Eh
Nuclear Repulsion	802.35861563	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.204232	1.890166	1.469402
H	0.906505	1.298268	1.960986
H	0.528869	2.040004	0.501720
H	1.501959	0.066069	3.398340
O	2.297832	-0.047661	-1.461625
H	1.619341	-0.545491	-1.981519
O	-1.956752	0.569765	1.206435
H	-0.668466	1.359834	1.393803
H	3.075048	0.015395	-2.026928
H	-2.676120	1.201950	1.101776
O	1.918391	0.486930	2.637837
H	2.132497	-0.255180	2.011125
O	2.399612	-1.447975	0.884073
H	1.547767	-1.895588	0.858902
H	2.440095	-0.966493	0.030481
O	0.936423	2.210536	-0.933324
H	1.494361	1.425312	-1.152402
H	0.122942	2.071923	-1.432267
O	0.295295	-1.313725	-2.717863
H	-0.438095	-0.848834	-2.292811
H	0.265976	-2.196232	-2.333797
B	-1.977661	-0.469073	0.186327
F	-0.927515	-1.350036	0.460675
F	-3.195692	-1.159326	0.186271
F	-1.788360	0.070606	-1.115220

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	1.031624
O1	H8	1.023997
O1	H2	1.041722
H4	O11	0.963797
O5	H9	0.963124
O5	H6	0.989179
O7	H10	0.963380
O7	B22	1.456105
O11	H12	0.994654
O13	H14	0.962617
O13	H15	0.980858
O16	H17	0.987860
O16	H18	0.964318
O19	H21	0.962904
O19	H20	0.966775
B22	F25	1.421658
B22	F24	1.400017
B22	F23	1.397916

Solvation input


CPCM Dielectric	-0.07390807Eh
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	-858.02541101	Eh
Nuclear Repulsion	801.91548677	Eh
Electronic Energy	-1659.94089777	Eh
One Electron Energy	-2787.03591501	Eh
Two Electron Energy	1127.09501724	Eh
Potential Energy	-1710.73293484	Eh
Kinetic Energy	852.70752384	Eh
Virial Ratio	2.00623647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39449	-17.46355	1.93093
y	5.80110	-5.29851	0.50259
z	-0.18190	-0.39692	-0.57881
μ [Debye]			5.28066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02541101	Eh
Dispersion correction	-0.00982136	Eh
Final Single Point Energy	-857.95109498	Eh
CPCM Dielectric	-0.07390807	Eh
Nuclear Repulsion	801.91548677	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.204608	1.883320	1.465490
H	0.910081	1.300202	1.963662
H	0.532685	2.033498	0.499090
H	1.511879	0.069046	3.398768
O	2.300074	-0.043426	-1.460076
H	1.619784	-0.539460	-1.979488
O	-1.961254	0.565346	1.204359
H	-0.664663	1.347916	1.389568
H	3.076633	0.018064	-2.026471
H	-2.679361	1.199568	1.103758
O	1.925138	0.486679	2.634749
H	2.134667	-0.257866	2.008674
O	2.402724	-1.446446	0.883695
H	1.549241	-1.891238	0.855737
H	2.444308	-0.962794	0.031362
O	0.944679	2.217738	-0.933312
H	1.501013	1.431858	-1.154659
H	0.132787	2.084423	-1.436379
O	0.296761	-1.316051	-2.706699
H	-0.438758	-0.853642	-2.283247
H	0.272205	-2.198465	-2.322010
B	-1.993283	-0.471180	0.182183
F	-0.944628	-1.358805	0.453755
F	-3.214194	-1.154814	0.185306
F	-1.804692	0.067669	-1.117402

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	1.031560
O1	H8	1.023745
O1	H2	1.042062
H4	O11	0.963808
O5	H9	0.963135
O5	H6	0.989259
O7	H10	0.963346
O7	B22	1.456110
O11	H12	0.995098
O13	H14	0.962837
O13	H15	0.980877
O16	H17	0.987982
O16	H18	0.964374
O19	H21	0.962935
O19	H20	0.966500
B22	F25	1.419453
B22	F23	1.400467
B22	F24	1.399282

Solvation input


CPCM Dielectric	-0.07423561Eh
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	-858.02532937	Eh
Nuclear Repulsion	801.17647992	Eh
Electronic Energy	-1659.20180929	Eh
One Electron Energy	-2785.56424726	Eh
Two Electron Energy	1126.36243797	Eh
Potential Energy	-1710.73110637	Eh
Kinetic Energy	852.70577700	Eh
Virial Ratio	2.00623844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54258	-17.57627	1.96632
y	5.82705	-5.31207	0.51498
z	-0.15047	-0.43070	-0.58118
μ [Debye]			5.37359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02532937	Eh
Dispersion correction	-0.00980303	Eh
Final Single Point Energy	-857.95111186	Eh
CPCM Dielectric	-0.07423561	Eh
Nuclear Repulsion	801.17647992	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.205246	1.878725	1.463912
H	0.911700	1.294057	1.958723
H	0.531971	2.035144	0.497986
H	1.516119	0.070410	3.398554
O	2.301498	-0.040820	-1.458978
H	1.620453	-0.537097	-1.977097
O	-1.961549	0.562120	1.203557
H	-0.664216	1.344816	1.387135
H	3.077622	0.019672	-2.026024
H	-2.678983	1.197866	1.106639
O	1.928942	0.487340	2.633928
H	2.138766	-0.258008	2.008541
O	2.402303	-1.445816	0.883636
H	1.547322	-1.887866	0.853959
H	2.446629	-0.961139	0.031834
O	0.949411	2.221668	-0.932775
H	1.504166	1.434850	-1.154964
H	0.139000	2.093186	-1.440014
O	0.297818	-1.316609	-2.700457
H	-0.441194	-0.857801	-2.279239
H	0.277920	-2.198676	-2.314109
B	-2.000392	-0.473162	0.180113
F	-0.954522	-1.366288	0.447975
F	-3.224480	-1.151259	0.186708
F	-1.813149	0.065826	-1.119119

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	1.031615
O1	H8	1.023190
O1	H2	1.041994
H4	O11	0.963798
O5	H9	0.963104
O5	H6	0.989222
O7	H10	0.963472
O7	B22	1.456281
O11	H12	0.995328
O13	H14	0.962955
O13	H15	0.981042
O16	H17	0.988030
O16	H18	0.964658
O19	H21	0.963173
O19	H20	0.966472
B22	F25	1.419004
B22	F23	1.401167
B22	F24	1.399375

Solvation input


CPCM Dielectric	-0.07441291Eh
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	-858.02527350	Eh
Nuclear Repulsion	800.80010715	Eh
Electronic Energy	-1658.82538065	Eh
One Electron Energy	-2784.81598085	Eh
Two Electron Energy	1125.99060020	Eh
Potential Energy	-1710.72965829	Eh
Kinetic Energy	852.70438479	Eh
Virial Ratio	2.00624002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61896	-17.63360	1.98536
y	5.84826	-5.32497	0.52329
z	-0.13681	-0.44982	-0.58664
μ [Debye]			5.42758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0252735	Eh
Dispersion correction	-0.00979432	Eh
Final Single Point Energy	-857.95111287	Eh
CPCM Dielectric	-0.07441291	Eh
Nuclear Repulsion	800.80010715	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.206329	1.871796	1.459815
H	0.914360	1.289306	1.954821
H	0.533776	2.033701	0.495137
H	1.523011	0.072440	3.398532
O	2.303980	-0.034373	-1.457408
H	1.622175	-0.536067	-1.969382
O	-1.957599	0.553559	1.202452
H	-0.661534	1.337645	1.381889
H	3.079012	0.022233	-2.026282
H	-2.673592	1.192927	1.115577
O	1.933843	0.489600	2.633005
H	2.144580	-0.256145	2.007850
O	2.397696	-1.444438	0.882735
H	1.540112	-1.881493	0.851006
H	2.447356	-0.958384	0.031673
O	0.956683	2.229674	-0.932467
H	1.509293	1.441704	-1.156246
H	0.149810	2.110397	-1.448292
O	0.300691	-1.318411	-2.689932
H	-0.442244	-0.861841	-2.273007
H	0.285947	-2.197903	-2.296907
B	-2.011422	-0.478626	0.175992
F	-0.972759	-1.383642	0.432585
F	-3.243004	-1.144534	0.190546
F	-1.828157	0.062010	-1.123252

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	1.031522
O1	H8	1.022045
O1	H2	1.041937
H4	O11	0.963762
O5	H9	0.963066
O5	H6	0.989279
O7	H10	0.963839
O7	B22	1.456682
O11	H12	0.995673
O13	H14	0.963055
O13	H15	0.981336
O16	H17	0.988105
O16	H18	0.965063
O19	H21	0.963427
O19	H20	0.966558
B22	F25	1.419122
B22	F23	1.401326
B22	F24	1.400157

Solvation input


CPCM Dielectric	-0.07473339Eh
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	-858.02516727	Eh
Nuclear Repulsion	800.19320486	Eh
Electronic Energy	-1658.21837213	Eh
One Electron Energy	-2783.60398177	Eh
Two Electron Energy	1125.38560964	Eh
Potential Energy	-1710.72786384	Eh
Kinetic Energy	852.70269657	Eh
Virial Ratio	2.00624188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75609	-17.73024	2.02585
y	5.89879	-5.36057	0.53822
z	-0.09343	-0.48601	-0.57944
μ [Debye]			5.52774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02516727	Eh
Dispersion correction	-0.00978242	Eh
Final Single Point Energy	-857.95110631	Eh
CPCM Dielectric	-0.07473339	Eh
Nuclear Repulsion	800.19320486	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.208845	1.863435	1.454036
H	0.920235	1.283567	1.947160
H	0.535211	2.036377	0.490947
H	1.532525	0.079620	3.399677
O	2.307002	-0.025421	-1.455257
H	1.622069	-0.528846	-1.961418
O	-1.946318	0.536922	1.201525
H	-0.655394	1.325514	1.373875
H	3.080762	0.025203	-2.026399
H	-2.661050	1.180768	1.133643
O	1.940983	0.493480	2.631017
H	2.148545	-0.255534	2.008466
O	2.385552	-1.444248	0.880380
H	1.521780	-1.869132	0.846568
H	2.444143	-0.954565	0.031734
O	0.966812	2.241199	-0.932032
H	1.515775	1.450788	-1.156684
H	0.166064	2.136323	-1.461028
O	0.305171	-1.324213	-2.673623
H	-0.442378	-0.867055	-2.265214
H	0.296575	-2.196869	-2.264778
B	-2.023822	-0.488320	0.168824
F	-0.997445	-1.411365	0.404978
F	-3.267270	-1.135045	0.193746
F	-1.846130	0.058544	-1.129675

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	1.031486
O1	H8	1.021124
O1	H2	1.041870
H4	O11	0.963824
O5	H9	0.963053
O5	H6	0.989328
O7	H10	0.964359
O7	B22	1.457257
O11	H12	0.995828
O13	H14	0.963209
O13	H15	0.981541
O16	H17	0.988220
O16	H18	0.965419
O19	H21	0.963720
O19	H20	0.966758
B22	F25	1.420118
B22	F23	1.400439
B22	F24	1.401798

Solvation input


CPCM Dielectric	-0.07508840Eh
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	-858.02504450	Eh
Nuclear Repulsion	799.56990429	Eh
Electronic Energy	-1657.59494879	Eh
One Electron Energy	-2782.34582729	Eh
Two Electron Energy	1124.75087851	Eh
Potential Energy	-1710.72419204	Eh
Kinetic Energy	852.69914755	Eh
Virial Ratio	2.00624593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92391	-17.85200	2.07191
y	5.99043	-5.41342	0.57700
z	-0.00564	-0.54793	-0.55357
μ [Debye]			5.64495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0250445	Eh
Dispersion correction	-0.0097743	Eh
Final Single Point Energy	-857.95106754	Eh
CPCM Dielectric	-0.0750884	Eh
Nuclear Repulsion	799.56990429	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.208851	1.869659	1.455800
H	0.919100	1.289389	1.950111
H	0.535104	2.037718	0.491922
H	1.525563	0.078843	3.399480
O	2.304634	-0.028436	-1.456543
H	1.621210	-0.531606	-1.964818
O	-1.943082	0.538793	1.203117
H	-0.655509	1.329981	1.376445
H	3.079414	0.023334	-2.026160
H	-2.659183	1.180000	1.132185
O	1.936334	0.493351	2.632431
H	2.143428	-0.254688	2.009269
O	2.381554	-1.445948	0.880205
H	1.518536	-1.871862	0.848573
H	2.438500	-0.957672	0.030976
O	0.960874	2.236874	-0.933065
H	1.511478	1.447470	-1.156800
H	0.157876	2.125934	-1.455775
O	0.303460	-1.323245	-2.680597
H	-0.441060	-0.862431	-2.270859
H	0.290178	-2.195452	-2.271752
B	-2.011795	-0.486959	0.171305
F	-0.983997	-1.404182	0.411557
F	-3.251958	-1.139389	0.190704
F	-1.831238	0.061654	-1.127258

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	1.031380
O1	H8	1.022090
O1	H2	1.041878
H4	O11	0.963802
O5	H9	0.963030
O5	H6	0.989238
O7	H10	0.963835
O7	B22	1.456545
O11	H12	0.995380
O13	H14	0.962914
O13	H15	0.981247
O16	H17	0.988120
O16	H18	0.964541
O19	H21	0.963367
O19	H20	0.966719
B22	F25	1.421212
B22	F23	1.398352
B22	F24	1.401444

Solvation input


CPCM Dielectric	-0.07476457Eh
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	-858.02521799	Eh
Nuclear Repulsion	800.30347679	Eh
Electronic Energy	-1658.32869478	Eh
One Electron Energy	-2783.79974484	Eh
Two Electron Energy	1125.47105006	Eh
Potential Energy	-1710.73266685	Eh
Kinetic Energy	852.70744885	Eh
Virial Ratio	2.00623633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80278	-17.76183	2.04095
y	5.97118	-5.40223	0.56896
z	-0.01967	-0.52585	-0.54551
μ [Debye]			5.56112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02521799	Eh
Dispersion correction	-0.00979122	Eh
Final Single Point Energy	-857.9511179	Eh
CPCM Dielectric	-0.07476457	Eh
Nuclear Repulsion	800.30347679	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.211333	1.870518	1.453069
H	0.923239	1.293951	1.949650
H	0.537857	2.039075	0.489454
H	1.525649	0.083955	3.400012
O	2.303758	-0.024991	-1.456208
H	1.620886	-0.530646	-1.962898
O	-1.932494	0.527713	1.204026
H	-0.649640	1.323381	1.372977
H	3.078876	0.023781	-2.025679
H	-2.650304	1.167766	1.143963
O	1.938134	0.495658	2.632333
H	2.140927	-0.253823	2.009954
O	2.369572	-1.447293	0.879366
H	1.502570	-1.864888	0.847171
H	2.430222	-0.957693	0.031494
O	0.963238	2.241833	-0.934496
H	1.512243	1.451684	-1.159471
H	0.161366	2.134900	-1.458709
O	0.303995	-1.326335	-2.674902
H	-0.440160	-0.860914	-2.269799
H	0.290746	-2.193582	-2.256013
B	-2.010606	-0.492155	0.167669
F	-0.988816	-1.416758	0.399779
F	-3.254656	-1.136557	0.186229
F	-1.829700	0.062549	-1.128508

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	1.031302
O1	H8	1.023254
O1	H2	1.042033
H4	O11	0.963833
O5	H9	0.963060
O5	H6	0.989311
O7	H10	0.963601
O7	B22	1.456114
O11	H12	0.995089
O13	H14	0.962868
O13	H15	0.980955
O16	H17	0.988107
O16	H18	0.963967
O19	H21	0.963203
O19	H20	0.966691
B22	F25	1.421442
B22	F23	1.397434
B22	F24	1.401163

Solvation input


CPCM Dielectric	-0.07468540Eh
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	-858.02531679	Eh
Nuclear Repulsion	800.54290877	Eh
Electronic Energy	-1658.56822556	Eh
One Electron Energy	-2784.25566754	Eh
Two Electron Energy	1125.68744198	Eh
Potential Energy	-1710.73647011	Eh
Kinetic Energy	852.71115332	Eh
Virial Ratio	2.00623208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80846	-17.76996	2.03849
y	6.01360	-5.42614	0.58747
z	0.03360	-0.55449	-0.52089
μ [Debye]			5.55247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02531679	Eh
Dispersion correction	-0.00980051	Eh
Final Single Point Energy	-857.95112975	Eh
CPCM Dielectric	-0.0746854	Eh
Nuclear Repulsion	800.54290877	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF30_orca
O	0.211333	1.870518	1.453069
H	0.923239	1.293951	1.949650
H	0.537857	2.039075	0.489454
H	1.525649	0.083955	3.400012
O	2.303758	-0.024991	-1.456208
H	1.620886	-0.530646	-1.962898
O	-1.932494	0.527713	1.204026
H	-0.649640	1.323381	1.372977
H	3.078876	0.023781	-2.025679
H	-2.650304	1.167766	1.143963
O	1.938134	0.495658	2.632333
H	2.140927	-0.253823	2.009954
O	2.369572	-1.447293	0.879366
H	1.502570	-1.864888	0.847171
H	2.430222	-0.957693	0.031494
O	0.963238	2.241833	-0.934496
H	1.512243	1.451684	-1.159471
H	0.161366	2.134900	-1.458709
O	0.303995	-1.326335	-2.674902
H	-0.440160	-0.860914	-2.269799
H	0.290746	-2.193582	-2.256013
B	-2.010606	-0.492155	0.167669
F	-0.988816	-1.416758	0.399779
F	-3.254656	-1.136557	0.186229
F	-1.829700	0.062549	-1.128508

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	1.031302
O1	H8	1.023254
O1	H2	1.042033
H4	O11	0.963833
O5	H9	0.963060
O5	H6	0.989311
O7	H10	0.963601
O7	B22	1.456114
O11	H12	0.995089
O13	H14	0.962868
O13	H15	0.980955
O16	H17	0.988107
O16	H18	0.963967
O19	H21	0.963203
O19	H20	0.966691
B22	F25	1.421442
B22	F23	1.397434
B22	F24	1.401163

Solvation input


CPCM Dielectric	-0.07468450Eh
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	-858.02531358	Eh
Nuclear Repulsion	800.54290877	Eh
Electronic Energy	-1658.56822235	Eh
One Electron Energy	-2784.25575047	Eh
Two Electron Energy	1125.68752812	Eh
Potential Energy	-1710.73630222	Eh
Kinetic Energy	852.71098864	Eh
Virial Ratio	2.00623227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80846	-17.77024	2.03822
y	6.01360	-5.42609	0.58751
z	0.03360	-0.55459	-0.52100
μ [Debye]			5.55192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02531358	Eh
Dispersion correction	-0.00980051	Eh
Final Single Point Energy	-857.95112654	Eh
CPCM Dielectric	-0.0746845	Eh
Nuclear Repulsion	800.54290877	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496421
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