/7H2O/7H2O-BF3/water CONF111

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.246217	-0.349614	1.434539
H	0.616154	-1.019164	1.910478
H	1.751484	-0.869120	0.674666
H	1.127288	2.362217	-2.552823
O	-2.751424	-0.958382	2.584170
H	-2.754912	-0.432757	1.778252
O	-0.276998	1.209991	0.070309
H	0.650045	0.308891	0.952552
H	-2.865974	-0.318087	3.292785
H	-0.573137	1.985648	0.563779
O	1.620961	2.335190	-1.730804
H	0.988511	1.972438	-1.088556
O	-0.296284	-2.013222	2.544039
H	-1.204745	-1.622507	2.590258
H	-0.373148	-2.709868	1.886476
O	2.382441	-1.549971	-0.436643
H	2.799079	-0.850540	-1.015679
H	1.639210	-1.879157	-0.944246
O	3.436323	0.331204	-1.958586
H	4.216935	0.635313	-1.481271
H	2.793677	1.076102	-1.888816
B	-1.362166	0.537778	-0.649928
F	-1.586064	1.147928	-1.887400
F	-1.000881	-0.797142	-0.866923
F	-2.566711	0.568205	0.091937

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	H2	1.035275
O1	H3	1.050042
O1	H8	1.010624
H4	O11	0.959249
O5	H9	0.961891
O5	H6	0.962184
O7	H10	0.965844
O7	B22	1.465674
O11	H12	0.971630
O13	H14	0.989998
O13	H15	0.961048
O16	H17	0.999036
O16	H18	0.958341
O19	H21	0.986273
O19	H20	0.964192
B22	F23	1.397766
B22	F25	1.414998
B22	F24	1.399866

Solvation input


CPCM Dielectric	-0.07428076Eh
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	-858.02130000	Eh
Nuclear Repulsion	787.69062855	Eh
Electronic Energy	-1645.71192855	Eh
One Electron Energy	-2758.52538754	Eh
Two Electron Energy	1112.81345899	Eh
Potential Energy	-1710.76902521	Eh
Kinetic Energy	852.74772522	Eh
Virial Ratio	2.00618421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04946	-13.99008	1.05938
y	-2.84868	3.28796	0.43927
z	8.02334	-6.28720	1.73615
μ [Debye]			5.28881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0213	Eh
Dispersion correction	-0.00956025	Eh
Final Single Point Energy	-857.94761087	Eh
CPCM Dielectric	-0.07428076	Eh
Nuclear Repulsion	787.69062855	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.247167	-0.347915	1.436575
H	0.622737	-1.024941	1.909605
H	1.754355	-0.859573	0.673508
H	1.135571	2.366597	-2.551192
O	-2.756810	-0.952984	2.581793
H	-2.768917	-0.430722	1.769456
O	-0.284677	1.210352	0.076842
H	0.644554	0.311123	0.959379
H	-2.841348	-0.305092	3.289256
H	-0.585103	1.985952	0.564711
O	1.623932	2.329967	-1.722890
H	0.983418	1.966301	-1.086360
O	-0.297991	-2.012046	2.538340
H	-1.204193	-1.614238	2.584343
H	-0.378285	-2.720075	1.888936
O	2.382874	-1.547986	-0.436959
H	2.796091	-0.853277	-1.023278
H	1.648196	-1.901170	-0.952479
O	3.440642	0.331810	-1.953738
H	4.218257	0.645559	-1.480702
H	2.794731	1.073984	-1.895397
B	-1.364023	0.534149	-0.649203
F	-1.598306	1.148538	-1.882645
F	-0.990378	-0.797082	-0.860685
F	-2.566626	0.564168	0.095469

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	H2	1.035391
O1	H3	1.049431
O1	H8	1.012516
H4	O11	0.962249
O5	H9	0.963024
O5	H6	0.965813
O7	H10	0.964276
O7	B22	1.466076
O11	H12	0.973489
O13	H14	0.990742
O13	H15	0.964094
O16	H17	0.998568
O16	H18	0.964496
O19	H21	0.985610
O19	H20	0.962749
B22	F23	1.397763
B22	F25	1.414811
B22	F24	1.398753

Solvation input


CPCM Dielectric	-0.07365811Eh
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	-858.02168113	Eh
Nuclear Repulsion	787.77807650	Eh
Electronic Energy	-1645.79975763	Eh
One Electron Energy	-2758.76891255	Eh
Two Electron Energy	1112.96915492	Eh
Potential Energy	-1710.74305806	Eh
Kinetic Energy	852.72137693	Eh
Virial Ratio	2.00621575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.06828	-13.99503	1.07326
y	-2.84146	3.26786	0.42640
z	7.96005	-6.28387	1.67619
μ [Debye]			5.17385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02168113	Eh
Dispersion correction	-0.0095566	Eh
Final Single Point Energy	-857.94787722	Eh
CPCM Dielectric	-0.07365811	Eh
Nuclear Repulsion	787.7780765	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.246441	-0.350143	1.433933
H	0.614267	-1.022495	1.903964
H	1.744995	-0.866223	0.669497
H	1.141601	2.369655	-2.546841
O	-2.759706	-0.941177	2.578488
H	-2.779752	-0.426055	1.759336
O	-0.292976	1.210313	0.084488
H	0.648475	0.317547	0.959925
H	-2.809361	-0.282369	3.281427
H	-0.597096	1.988042	0.565231
O	1.624589	2.324293	-1.714261
H	0.977923	1.959132	-1.083135
O	-0.300751	-2.010311	2.533039
H	-1.208216	-1.614674	2.575161
H	-0.377004	-2.730218	1.894274
O	2.388478	-1.547148	-0.438022
H	2.801037	-0.849557	-1.020962
H	1.665762	-1.916063	-0.964300
O	3.443179	0.334172	-1.953113
H	4.223272	0.649593	-1.486684
H	2.796755	1.074662	-1.888878
B	-1.368672	0.528740	-0.643698
F	-1.614120	1.146080	-1.873086
F	-0.982106	-0.797197	-0.855239
F	-2.571157	0.552832	0.102327

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	H2	1.035679
O1	H3	1.048455
O1	H8	1.013931
H4	O11	0.963600
O5	H9	0.964685
O5	H6	0.967865
O7	H10	0.963569
O7	B22	1.466942
O11	H12	0.974597
O13	H14	0.990856
O13	H15	0.965454
O16	H17	0.998327
O16	H18	0.967153
O19	H21	0.985046
O19	H20	0.962077
B22	F23	1.397408
B22	F25	1.415311
B22	F24	1.397244

Solvation input


CPCM Dielectric	-0.07343266Eh
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	-858.02192745	Eh
Nuclear Repulsion	788.06210543	Eh
Electronic Energy	-1646.08403288	Eh
One Electron Energy	-2759.36381821	Eh
Two Electron Energy	1113.27978533	Eh
Potential Energy	-1710.72726757	Eh
Kinetic Energy	852.70534012	Eh
Virial Ratio	2.00623496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12165	-14.01786	1.10380
y	-2.80589	3.22952	0.42362
z	7.88006	-6.25570	1.62436
μ [Debye]			5.10665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02192745	Eh
Dispersion correction	-0.00956044	Eh
Final Single Point Energy	-857.94797684	Eh
CPCM Dielectric	-0.07343266	Eh
Nuclear Repulsion	788.06210543	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.244468	-0.351360	1.430637
H	0.618764	-1.031556	1.900060
H	1.744824	-0.860106	0.663067
H	1.144380	2.370441	-2.538950
O	-2.758308	-0.927751	2.573485
H	-2.781407	-0.417732	1.750781
O	-0.300726	1.209795	0.090021
H	0.638671	0.314558	0.963166
H	-2.785720	-0.262094	3.271240
H	-0.606524	1.991506	0.563417
O	1.624445	2.319024	-1.705181
H	0.974864	1.953702	-1.077088
O	-0.303665	-2.010000	2.527908
H	-1.209545	-1.610584	2.564371
H	-0.378814	-2.735749	1.896134
O	2.393197	-1.547892	-0.438668
H	2.806318	-0.851052	-1.022262
H	1.677938	-1.924769	-0.968242
O	3.446698	0.336094	-1.952155
H	4.227809	0.654244	-1.489279
H	2.797832	1.074502	-1.884934
B	-1.374645	0.523670	-0.637874
F	-1.627805	1.141406	-1.864980
F	-0.979463	-0.798173	-0.850718
F	-2.577742	0.541344	0.109083

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	H2	1.036595
O1	H3	1.048018
O1	H8	1.014380
H4	O11	0.963471
O5	H9	0.964735
O5	H6	0.968243
O7	H10	0.963685
O7	B22	1.467617
O11	H12	0.974637
O13	H14	0.990697
O13	H15	0.965141
O16	H17	0.998417
O16	H18	0.966478
O19	H21	0.985288
O19	H20	0.962085
B22	F23	1.396953
B22	F25	1.416227
B22	F24	1.395973

Solvation input


CPCM Dielectric	-0.07323236Eh
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	-858.02212931	Eh
Nuclear Repulsion	788.42616635	Eh
Electronic Energy	-1646.44829566	Eh
One Electron Energy	-2760.09019863	Eh
Two Electron Energy	1113.64190297	Eh
Potential Energy	-1710.72609092	Eh
Kinetic Energy	852.70396161	Eh
Virial Ratio	2.00623683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18869	-14.05410	1.13459
y	-2.76064	3.19101	0.43038
z	7.81140	-6.22818	1.58322
μ [Debye]			5.07030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02212931	Eh
Dispersion correction	-0.00956864	Eh
Final Single Point Energy	-857.94803141	Eh
CPCM Dielectric	-0.07323236	Eh
Nuclear Repulsion	788.42616635	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.237511	-0.356555	1.421118
H	0.610095	-1.041190	1.886038
H	1.738529	-0.859215	0.651251
H	1.149253	2.372851	-2.515667
O	-2.749991	-0.893858	2.563529
H	-2.777274	-0.399454	1.730762
O	-0.321911	1.207157	0.102984
H	0.629968	0.314599	0.962846
H	-2.725348	-0.210271	3.245395
H	-0.629950	1.999356	0.558739
O	1.623113	2.306832	-1.680168
H	0.967704	1.940424	-1.059671
O	-0.309487	-2.011558	2.517283
H	-1.213568	-1.607890	2.543725
H	-0.382032	-2.748810	1.900245
O	2.406947	-1.548954	-0.440233
H	2.820196	-0.852065	-1.023633
H	1.709187	-1.942981	-0.977093
O	3.455211	0.341316	-1.951118
H	4.239169	0.664786	-1.496079
H	2.800205	1.074750	-1.875428
B	-1.390558	0.511453	-0.625537
F	-1.657238	1.128806	-1.848926
F	-0.978519	-0.802574	-0.840329
F	-2.595396	0.514603	0.123453

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	H2	1.038521
O1	H3	1.047082
O1	H8	1.014677
H4	O11	0.962788
O5	H9	0.965836
O5	H6	0.968855
O7	H10	0.964458
O7	B22	1.468589
O11	H12	0.974080
O13	H14	0.990459
O13	H15	0.964126
O16	H17	0.998391
O16	H18	0.964544
O19	H21	0.986249
O19	H20	0.962436
B22	F23	1.396039
B22	F25	1.418672
B22	F24	1.393764

Solvation input


CPCM Dielectric	-0.07302458Eh
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	-858.02245000	Eh
Nuclear Repulsion	789.25151340	Eh
Electronic Energy	-1647.27396339	Eh
One Electron Energy	-2761.73021259	Eh
Two Electron Energy	1114.45624920	Eh
Potential Energy	-1710.73287618	Eh
Kinetic Energy	852.71042619	Eh
Virial Ratio	2.00622958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.35890	-14.15109	1.20782
y	-2.64049	3.09695	0.45646
z	7.65971	-6.17622	1.48348
μ [Debye]			4.99895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02245	Eh
Dispersion correction	-0.00959108	Eh
Final Single Point Energy	-857.94804351	Eh
CPCM Dielectric	-0.07302458	Eh
Nuclear Repulsion	789.2515134	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.235186	-0.358081	1.419430
H	0.608318	-1.042310	1.885855
H	1.738090	-0.861428	0.651384
H	1.147293	2.373803	-2.509365
O	-2.741331	-0.888297	2.564386
H	-2.766757	-0.395780	1.730924
O	-0.326227	1.204871	0.102213
H	0.627913	0.311548	0.960481
H	-2.724561	-0.206429	3.242559
H	-0.631660	1.999149	0.555970
O	1.621950	2.306258	-1.675046
H	0.967552	1.938315	-1.055163
O	-0.308657	-2.013979	2.517685
H	-1.211605	-1.607919	2.545967
H	-0.384749	-2.748366	1.898682
O	2.409798	-1.547604	-0.440303
H	2.822989	-0.850418	-1.023179
H	1.712764	-1.941419	-0.976641
O	3.455488	0.342601	-1.953153
H	4.240361	0.662986	-1.497420
H	2.800841	1.075795	-1.871761
B	-1.394186	0.510912	-0.627254
F	-1.655653	1.125926	-1.852673
F	-0.986860	-0.805223	-0.839963
F	-2.600486	0.516661	0.119945

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	H2	1.038598
O1	H3	1.046979
O1	H8	1.013813
H4	O11	0.962263
O5	H9	0.961844
O5	H6	0.968441
O7	H10	0.964397
O7	B22	1.467732
O11	H12	0.973588
O13	H14	0.990454
O13	H15	0.963472
O16	H17	0.998268
O16	H18	0.963642
O19	H21	0.986286
O19	H20	0.962478
B22	F23	1.395800
B22	F25	1.418978
B22	F24	1.394048

Solvation input


CPCM Dielectric	-0.07308971Eh
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	-858.02245389	Eh
Nuclear Repulsion	789.29335386	Eh
Electronic Energy	-1647.31580776	Eh
One Electron Energy	-2761.79890327	Eh
Two Electron Energy	1114.48309551	Eh
Potential Energy	-1710.74996909	Eh
Kinetic Energy	852.72751519	Eh
Virial Ratio	2.00620941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39152	-14.17917	1.21235
y	-2.63202	3.09110	0.45908
z	7.67953	-6.18904	1.49049
μ [Debye]			5.02099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02245389	Eh
Dispersion correction	-0.00959395	Eh
Final Single Point Energy	-857.94807691	Eh
CPCM Dielectric	-0.07308971	Eh
Nuclear Repulsion	789.29335386	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.229060	-0.361579	1.415900
H	0.604339	-1.047749	1.883476
H	1.736553	-0.862955	0.650073
H	1.146871	2.378036	-2.493877
O	-2.730797	-0.872516	2.566365
H	-2.754477	-0.391812	1.725491
O	-0.338684	1.199911	0.102589
H	0.620710	0.305858	0.957762
H	-2.689797	-0.180385	3.234668
H	-0.640884	1.998136	0.551090
O	1.620677	2.302988	-1.659964
H	0.964802	1.932183	-1.043944
O	-0.311078	-2.017991	2.515562
H	-1.212982	-1.608780	2.543303
H	-0.390427	-2.753025	1.897999
O	2.417318	-1.544382	-0.439434
H	2.829712	-0.847201	-1.022431
H	1.726291	-1.945465	-0.977988
O	3.458257	0.345866	-1.955074
H	4.243850	0.664678	-1.499432
H	2.802304	1.077137	-1.866826
B	-1.403729	0.507203	-0.629579
F	-1.659553	1.120185	-1.856842
F	-0.999767	-0.810787	-0.839883
F	-2.612777	0.514076	0.114835

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	H2	1.039102
O1	H3	1.046622
O1	H8	1.012646
H4	O11	0.962047
O5	H9	0.962993
O5	H6	0.968868
O7	H10	0.964179
O7	B22	1.466368
O11	H12	0.973216
O13	H14	0.990785
O13	H15	0.963304
O16	H17	0.998006
O16	H18	0.963549
O19	H21	0.986316
O19	H20	0.962500
B22	F23	1.395481
B22	F25	1.419858
B22	F24	1.394457

Solvation input


CPCM Dielectric	-0.07338022Eh
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	-858.02249605	Eh
Nuclear Repulsion	789.30833391	Eh
Electronic Energy	-1647.33082996	Eh
One Electron Energy	-2761.81208590	Eh
Two Electron Energy	1114.48125594	Eh
Potential Energy	-1710.74957160	Eh
Kinetic Energy	852.72707555	Eh
Virial Ratio	2.00620998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49524	-14.23945	1.25578
y	-2.59639	3.05985	0.46345
z	7.69233	-6.21499	1.47734
μ [Debye]			5.06724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02249605	Eh
Dispersion correction	-0.00959964	Eh
Final Single Point Energy	-857.94810507	Eh
CPCM Dielectric	-0.07338022	Eh
Nuclear Repulsion	789.30833391	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.220982	-0.367815	1.413247
H	0.599044	-1.057193	1.880922
H	1.736802	-0.864469	0.650137
H	1.147091	2.387827	-2.471969
O	-2.710648	-0.849303	2.569885
H	-2.737221	-0.380828	1.721905
O	-0.356406	1.189026	0.100382
H	0.611741	0.296405	0.954729
H	-2.644698	-0.148834	3.228614
H	-0.653784	1.990954	0.544616
O	1.618849	2.300784	-1.637523
H	0.959969	1.922075	-1.029100
O	-0.312000	-2.026958	2.514835
H	-1.210495	-1.608109	2.546709
H	-0.401396	-2.758302	1.893706
O	2.427454	-1.539443	-0.436896
H	2.837006	-0.841994	-1.021275
H	1.743023	-1.950406	-0.977652
O	3.460770	0.351188	-1.957622
H	4.247845	0.667020	-1.502366
H	2.804370	1.080644	-1.860760
B	-1.417861	0.501766	-0.637659
F	-1.659845	1.113608	-1.868352
F	-1.022330	-0.820909	-0.843188
F	-2.632499	0.514986	0.098932

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	H2	1.039600
O1	H3	1.046457
O1	H8	1.011238
H4	O11	0.962513
O5	H9	0.963810
O5	H6	0.969147
O7	H10	0.963777
O7	B22	1.464144
O11	H12	0.973510
O13	H14	0.991839
O13	H15	0.963668
O16	H17	0.997831
O16	H18	0.964237
O19	H21	0.986078
O19	H20	0.962546
B22	F25	1.420594
B22	F23	1.395533
B22	F24	1.395764

Solvation input


CPCM Dielectric	-0.07389186Eh
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	-858.02245131	Eh
Nuclear Repulsion	789.05711915	Eh
Electronic Energy	-1647.07957046	Eh
One Electron Energy	-2761.30125525	Eh
Two Electron Energy	1114.22168479	Eh
Potential Energy	-1710.74635750	Eh
Kinetic Energy	852.72390618	Eh
Virial Ratio	2.00621367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63669	-14.33373	1.30296
y	-2.54945	3.01827	0.46881
z	7.76120	-6.28318	1.47802
μ [Debye]			5.14803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02245131	Eh
Dispersion correction	-0.00960217	Eh
Final Single Point Energy	-857.94812897	Eh
CPCM Dielectric	-0.07389186	Eh
Nuclear Repulsion	789.05711915	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.217175	-0.372939	1.411994
H	0.597528	-1.065027	1.879628
H	1.736277	-0.866371	0.649073
H	1.148796	2.394472	-2.458392
O	-2.696154	-0.830258	2.571288
H	-2.729654	-0.366006	1.721374
O	-0.367331	1.180453	0.099131
H	0.605672	0.289156	0.953971
H	-2.617049	-0.128203	3.226166
H	-0.664249	1.982940	0.542385
O	1.617731	2.299752	-1.622889
H	0.955840	1.915842	-1.020383
O	-0.312426	-2.032841	2.514200
H	-1.208321	-1.607214	2.547015
H	-0.406996	-2.762629	1.891271
O	2.433654	-1.537631	-0.435328
H	2.841746	-0.839154	-1.019505
H	1.752792	-1.952322	-0.977788
O	3.462172	0.354891	-1.957526
H	4.250727	0.671204	-1.505145
H	2.805023	1.082987	-1.856888
B	-1.426665	0.496400	-0.643619
F	-1.662858	1.110848	-1.874442
F	-1.032885	-0.827421	-0.848523
F	-2.644806	0.510849	0.087485

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	H2	1.040014
O1	H3	1.046418
O1	H8	1.010985
H4	O11	0.962776
O5	H9	0.963330
O5	H6	0.969023
O7	H10	0.963649
O7	B22	1.463487
O11	H12	0.973910
O13	H14	0.992403
O13	H15	0.964144
O16	H17	0.997834
O16	H18	0.964264
O19	H21	0.985950
O19	H20	0.962560
B22	F25	1.420771
B22	F23	1.395800
B22	F24	1.396263

Solvation input


CPCM Dielectric	-0.07412736Eh
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	-858.02241635	Eh
Nuclear Repulsion	788.92075245	Eh
Electronic Energy	-1646.94316880	Eh
One Electron Energy	-2761.02593615	Eh
Two Electron Energy	1114.08276735	Eh
Potential Energy	-1710.74207321	Eh
Kinetic Energy	852.71965686	Eh
Virial Ratio	2.00621864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71771	-14.39416	1.32354
y	-2.50721	2.98011	0.47291
z	7.81335	-6.33493	1.47843
μ [Debye]			5.18499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02241635	Eh
Dispersion correction	-0.00960343	Eh
Final Single Point Energy	-857.94813395	Eh
CPCM Dielectric	-0.07412736	Eh
Nuclear Repulsion	788.92075245	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF111_orca
O	1.217175	-0.372939	1.411994
H	0.597528	-1.065027	1.879628
H	1.736277	-0.866371	0.649073
H	1.148796	2.394472	-2.458392
O	-2.696154	-0.830258	2.571288
H	-2.729654	-0.366006	1.721374
O	-0.367331	1.180453	0.099131
H	0.605672	0.289156	0.953971
H	-2.617049	-0.128203	3.226166
H	-0.664249	1.982940	0.542385
O	1.617731	2.299752	-1.622889
H	0.955840	1.915842	-1.020383
O	-0.312426	-2.032841	2.514200
H	-1.208321	-1.607214	2.547015
H	-0.406996	-2.762629	1.891271
O	2.433654	-1.537631	-0.435328
H	2.841746	-0.839154	-1.019505
H	1.752792	-1.952322	-0.977788
O	3.462172	0.354891	-1.957526
H	4.250727	0.671204	-1.505145
H	2.805023	1.082987	-1.856888
B	-1.426665	0.496400	-0.643619
F	-1.662858	1.110848	-1.874442
F	-1.032885	-0.827421	-0.848523
F	-2.644806	0.510849	0.087485

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	H2	1.040014
O1	H3	1.046418
O1	H8	1.010985
H4	O11	0.962776
O5	H9	0.963330
O5	H6	0.969023
O7	H10	0.963649
O7	B22	1.463487
O11	H12	0.973910
O13	H14	0.992403
O13	H15	0.964144
O16	H17	0.997834
O16	H18	0.964264
O19	H21	0.985950
O19	H20	0.962560
B22	F25	1.420771
B22	F23	1.395800
B22	F24	1.396263

Solvation input


CPCM Dielectric	-0.07412764Eh
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	-858.02243278	Eh
Nuclear Repulsion	788.92075245	Eh
Electronic Energy	-1646.94318523	Eh
One Electron Energy	-2761.02686004	Eh
Two Electron Energy	1114.08367481	Eh
Potential Energy	-1710.74315934	Eh
Kinetic Energy	852.72072656	Eh
Virial Ratio	2.00621740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71771	-14.39428	1.32343
y	-2.50721	2.98012	0.47291
z	7.81335	-6.33488	1.47848
μ [Debye]			5.18489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02243278	Eh
Dispersion correction	-0.00960343	Eh
Final Single Point Energy	-857.94815038	Eh
CPCM Dielectric	-0.07412764	Eh
Nuclear Repulsion	788.92075245	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496321
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