/7H2O/7H2O-BF3/water CONF165

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.949824	1.354837	1.195932
H	1.708861	0.668146	1.210182
H	1.200199	2.063446	0.495835
H	2.386812	-1.197939	1.547820
O	0.594688	1.257676	-2.469418
H	-0.199318	1.023363	-1.964227
O	-0.983858	0.053119	0.292140
H	0.119774	0.825598	0.826563
H	1.201227	0.513748	-2.284903
H	-1.816934	0.541464	0.486543
O	2.766584	-0.445664	1.072838
H	2.656497	-0.677514	0.124783
O	-3.257009	1.466995	0.752291
H	-3.345807	1.533320	1.709421
H	-3.939934	0.837390	0.504069
O	1.528806	3.023946	-0.634247
H	2.492021	3.052125	-0.707644
H	1.230530	2.469339	-1.396228
O	2.079905	-0.945924	-1.537950
H	1.263031	-1.406342	-1.281458
H	2.574561	-1.570164	-2.084595
B	-1.030580	-1.375940	0.526111
F	-2.339031	-1.866431	0.463506
F	-0.275156	-2.043308	-0.484662
F	-0.471978	-1.714183	1.774877

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	1.023662
O1	H3	1.027108
O1	H8	1.051433
H4	O11	0.967343
O5	H6	0.969828
O5	H9	0.977427
O7	H10	0.985032
O7	B22	1.448839
O11	H12	0.982182
O13	H15	0.961459
O13	H14	0.963526
O16	H17	0.966418
O16	H18	0.988520
O19	H21	0.966013
O19	H20	0.972140
B22	F25	1.409206
B22	F23	1.398765
B22	F24	1.427483

Solvation input


CPCM Dielectric	-0.07969030Eh
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	-858.02064194	Eh
Nuclear Repulsion	799.72487835	Eh
Electronic Energy	-1657.74552030	Eh
One Electron Energy	-2783.21364029	Eh
Two Electron Energy	1125.46812000	Eh
Potential Energy	-1710.66315815	Eh
Kinetic Energy	852.64251621	Eh
Virial Ratio	2.00630760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92498	-9.30223	1.62275
y	15.51344	-14.55432	0.95911
z	-5.42841	4.93905	-0.48936
μ [Debye]			4.95011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02064194	Eh
Dispersion correction	-0.00999188	Eh
Final Single Point Energy	-857.94614996	Eh
CPCM Dielectric	-0.0796903	Eh
Nuclear Repulsion	799.72487835	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.954681	1.351483	1.196043
H	1.715158	0.666910	1.207547
H	1.200902	2.059487	0.493041
H	2.401454	-1.194524	1.551283
O	0.601796	1.263492	-2.477363
H	-0.200659	1.033406	-1.992894
O	-0.979479	0.056075	0.293641
H	0.123995	0.822290	0.834257
H	1.198445	0.516459	-2.283067
H	-1.815241	0.542575	0.479892
O	2.775333	-0.443022	1.075699
H	2.663548	-0.675329	0.127910
O	-3.250729	1.452156	0.759723
H	-3.339558	1.524832	1.716113
H	-3.946882	0.835489	0.509002
O	1.525038	3.020342	-0.636087
H	2.485932	3.052315	-0.710402
H	1.228203	2.465913	-1.398144
O	2.078523	-0.945533	-1.533684
H	1.272383	-1.418556	-1.269824
H	2.571881	-1.562093	-2.085756
B	-1.041796	-1.373681	0.527475
F	-2.352975	-1.852939	0.449085
F	-0.277123	-2.038131	-0.474504
F	-0.499107	-1.718314	1.778600

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	1.023278
O1	H3	1.027670
O1	H8	1.049273
H4	O11	0.964739
O5	H6	0.965186
O5	H9	0.975602
O7	H10	0.984820
O7	B22	1.450091
O11	H12	0.982225
O13	H15	0.963207
O13	H14	0.963252
O16	H17	0.964294
O16	H18	0.988045
O19	H21	0.963500
O19	H20	0.971203
B22	F25	1.406626
B22	F23	1.398222
B22	F24	1.424844

Solvation input


CPCM Dielectric	-0.07960589Eh
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	-858.02090868	Eh
Nuclear Repulsion	799.79425481	Eh
Electronic Energy	-1657.81516349	Eh
One Electron Energy	-2783.39317482	Eh
Two Electron Energy	1125.57801133	Eh
Potential Energy	-1710.70077734	Eh
Kinetic Energy	852.67986866	Eh
Virial Ratio	2.00626383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02461	-9.39872	1.62589
y	15.48503	-14.52604	0.95899
z	-5.44058	4.93596	-0.50461
μ [Debye]			4.96647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02090868	Eh
Dispersion correction	-0.00997755	Eh
Final Single Point Energy	-857.9465246	Eh
CPCM Dielectric	-0.07960589	Eh
Nuclear Repulsion	799.79425481	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.965153	1.345434	1.197242
H	1.725177	0.660814	1.211155
H	1.211379	2.050131	0.489485
H	2.442629	-1.187127	1.563547
O	0.621912	1.273102	-2.500441
H	-0.203021	1.051162	-2.056626
O	-0.975591	0.063539	0.301654
H	0.132525	0.820827	0.841182
H	1.201127	0.519993	-2.283696
H	-1.815600	0.547543	0.478465
O	2.799192	-0.433910	1.081194
H	2.685523	-0.672820	0.135550
O	-3.246552	1.426292	0.775064
H	-3.326440	1.500582	1.731807
H	-3.957054	0.824522	0.523120
O	1.515253	3.011815	-0.639934
H	2.473689	3.055424	-0.718697
H	1.220404	2.459457	-1.404615
O	2.079436	-0.944636	-1.521285
H	1.279240	-1.425603	-1.257491
H	2.566361	-1.552473	-2.085479
B	-1.066639	-1.368769	0.528599
F	-2.385064	-1.821408	0.412739
F	-0.284105	-2.033410	-0.454123
F	-0.565199	-1.729376	1.789177

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	1.023003
O1	H3	1.028662
O1	H8	1.046547
H4	O11	0.962880
O5	H6	0.962675
O5	H9	0.974496
O7	H10	0.985463
O7	B22	1.453031
O11	H12	0.981958
O13	H15	0.964581
O13	H14	0.962943
O16	H17	0.962655
O16	H18	0.988318
O19	H21	0.961705
O19	H20	0.970170
B22	F25	1.403758
B22	F23	1.398767
B22	F24	1.421214

Solvation input


CPCM Dielectric	-0.07993019Eh
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	-858.02082422	Eh
Nuclear Repulsion	798.97736189	Eh
Electronic Energy	-1656.99818611	Eh
One Electron Energy	-2781.86914761	Eh
Two Electron Energy	1124.87096149	Eh
Potential Energy	-1710.74314350	Eh
Kinetic Energy	852.72231928	Eh
Virial Ratio	2.00621363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27988	-9.61499	1.66489
y	15.42701	-14.47597	0.95104
z	-5.45411	4.91417	-0.53994
μ [Debye]			5.06314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02082422	Eh
Dispersion correction	-0.00992965	Eh
Final Single Point Energy	-857.94674582	Eh
CPCM Dielectric	-0.07993019	Eh
Nuclear Repulsion	798.97736189	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.981751	1.337604	1.199423
H	1.750481	0.662676	1.205580
H	1.208505	2.044186	0.484671
H	2.500314	-1.177032	1.586404
O	0.658181	1.285438	-2.536111
H	-0.209083	1.078404	-2.160292
O	-0.971804	0.073073	0.312929
H	0.145935	0.809476	0.858681
H	1.206489	0.518715	-2.282212
H	-1.813033	0.558792	0.486833
O	2.834501	-0.422309	1.089977
H	2.714557	-0.673075	0.148544
O	-3.249207	1.398727	0.798067
H	-3.313012	1.463324	1.756704
H	-3.963918	0.802867	0.546318
O	1.502275	2.999519	-0.645965
H	2.459418	3.062294	-0.727822
H	1.214838	2.447485	-1.414876
O	2.081051	-0.941780	-1.502727
H	1.286382	-1.429410	-1.236903
H	2.558699	-1.539508	-2.085892
B	-1.102232	-1.361554	0.526152
F	-2.432784	-1.773995	0.361173
F	-0.299572	-2.034514	-0.430196
F	-0.654989	-1.748295	1.799135

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	1.022991
O1	H3	1.030314
O1	H8	1.045759
H4	O11	0.963186
O5	H6	0.967600
O5	H9	0.976202
O7	H10	0.986829
O7	B22	1.456238
O11	H12	0.981614
O13	H15	0.963970
O13	H14	0.962927
O16	H17	0.962686
O16	H18	0.989235
O19	H21	0.962033
O19	H20	0.969507
B22	F25	1.403596
B22	F23	1.402745
B22	F24	1.418358

Solvation input


CPCM Dielectric	-0.08052612Eh
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	-858.02048761	Eh
Nuclear Repulsion	796.99931782	Eh
Electronic Energy	-1655.01980543	Eh
One Electron Energy	-2778.04270123	Eh
Two Electron Energy	1123.02289580	Eh
Potential Energy	-1710.72261251	Eh
Kinetic Energy	852.70212490	Eh
Virial Ratio	2.00623707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65017	-9.92295	1.72722
y	15.35453	-14.41800	0.93653
z	-5.43686	4.85528	-0.58157
μ [Debye]			5.20826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02048761	Eh
Dispersion correction	-0.0098521	Eh
Final Single Point Energy	-857.94679417	Eh
CPCM Dielectric	-0.08052612	Eh
Nuclear Repulsion	796.99931782	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.985752	1.334240	1.197100
H	1.752474	0.657475	1.214257
H	1.219158	2.036291	0.479871
H	2.525004	-1.171100	1.598562
O	0.673628	1.285330	-2.553427
H	-0.200580	1.087101	-2.194238
O	-0.975913	0.074031	0.318288
H	0.149868	0.807804	0.850987
H	1.212926	0.516546	-2.285126
H	-1.813292	0.563283	0.502673
O	2.848775	-0.415298	1.094492
H	2.724857	-0.672640	0.155517
O	-3.256503	1.399456	0.809037
H	-3.316586	1.450135	1.768867
H	-3.960229	0.793988	0.554864
O	1.493766	2.994252	-0.650018
H	2.451246	3.071994	-0.730455
H	1.215871	2.439829	-1.422095
O	2.078967	-0.937466	-1.493178
H	1.284066	-1.424708	-1.227386
H	2.554985	-1.533380	-2.081155
B	-1.115258	-1.360267	0.521053
F	-2.449420	-1.759554	0.350964
F	-0.314843	-2.036730	-0.433592
F	-0.674978	-1.759504	1.791734

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	1.022823
O1	H3	1.030423
O1	H8	1.046724
H4	O11	0.964443
O5	H6	0.965687
O5	H9	0.976656
O7	H10	0.987203
O7	B22	1.455246
O11	H12	0.981455
O13	H15	0.962510
O13	H14	0.963043
O16	H17	0.963993
O16	H18	0.990310
O19	H21	0.963028
O19	H20	0.969494
B22	F25	1.402807
B22	F23	1.402978
B22	F24	1.417608

Solvation input


CPCM Dielectric	-0.08104970Eh
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	-858.02047680	Eh
Nuclear Repulsion	796.21530130	Eh
Electronic Energy	-1654.23577809	Eh
One Electron Energy	-2776.48785269	Eh
Two Electron Energy	1122.25207459	Eh
Potential Energy	-1710.72496694	Eh
Kinetic Energy	852.70449015	Eh
Virial Ratio	2.00623427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80249	-10.01747	1.78502
y	15.34176	-14.41820	0.92357
z	-5.37885	4.80722	-0.57164
μ [Debye]			5.31110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0204768	Eh
Dispersion correction	-0.0098242	Eh
Final Single Point Energy	-857.94687049	Eh
CPCM Dielectric	-0.0810497	Eh
Nuclear Repulsion	796.2153013	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.984724	1.333127	1.193438
H	1.756356	0.661849	1.213047
H	1.211528	2.036604	0.474876
H	2.532010	-1.165814	1.607364
O	0.689520	1.279529	-2.561119
H	-0.184303	1.082119	-2.210726
O	-0.982084	0.070161	0.321071
H	0.150056	0.800432	0.846937
H	1.224334	0.509698	-2.291619
H	-1.812641	0.565128	0.520725
O	2.855163	-0.411259	1.100304
H	2.727877	-0.670495	0.162637
O	-3.264234	1.413964	0.823266
H	-3.331350	1.445520	1.783568
H	-3.950027	0.792236	0.560127
O	1.490819	2.991942	-0.653887
H	2.448765	3.074098	-0.731076
H	1.217665	2.438179	-1.429221
O	2.076138	-0.931958	-1.486273
H	1.274533	-1.410450	-1.224273
H	2.552757	-1.533096	-2.069405
B	-1.119615	-1.362264	0.512788
F	-2.454093	-1.758092	0.353351
F	-0.332119	-2.038226	-0.453561
F	-0.668054	-1.771824	1.775254

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	1.022944
O1	H3	1.030850
O1	H8	1.049046
H4	O11	0.964827
O5	H6	0.961932
O5	H9	0.975344
O7	B22	1.451727
O7	H10	0.987258
O11	H12	0.981134
O13	H15	0.962341
O13	H14	0.963162
O16	H17	0.964556
O16	H18	0.991166
O19	H21	0.963626
O19	H20	0.969623
B22	F25	1.401951
B22	F23	1.401047
B22	F24	1.418064

Solvation input


CPCM Dielectric	-0.08120014Eh
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	-858.02057753	Eh
Nuclear Repulsion	795.83264462	Eh
Electronic Energy	-1653.85322215	Eh
One Electron Energy	-2775.68214130	Eh
Two Electron Energy	1121.82891915	Eh
Potential Energy	-1710.73347490	Eh
Kinetic Energy	852.71289737	Eh
Virial Ratio	2.00622446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85090	-10.04409	1.80681
y	15.36194	-14.44838	0.91356
z	-5.29090	4.73340	-0.55750
μ [Debye]			5.33775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02057753	Eh
Dispersion correction	-0.00981313	Eh
Final Single Point Energy	-857.94695135	Eh
CPCM Dielectric	-0.08120014	Eh
Nuclear Repulsion	795.83264462	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.987079	1.329965	1.187657
H	1.763247	0.664591	1.214918
H	1.208903	2.031368	0.464000
H	2.559638	-1.153742	1.623124
O	0.729125	1.277509	-2.581572
H	-0.173472	1.085263	-2.285666
O	-0.986162	0.066723	0.328305
H	0.153599	0.790820	0.844010
H	1.242312	0.499071	-2.287472
H	-1.808528	0.569820	0.540305
O	2.874216	-0.399505	1.109988
H	2.742647	-0.663859	0.174696
O	-3.269697	1.421069	0.854728
H	-3.345390	1.428769	1.815454
H	-3.939845	0.786974	0.576436
O	1.480164	2.987915	-0.660673
H	2.437510	3.083849	-0.733557
H	1.218595	2.431791	-1.439359
O	2.072200	-0.926581	-1.470552
H	1.265321	-1.397722	-1.211112
H	2.546325	-1.530684	-2.053044
B	-1.137896	-1.364536	0.502910
F	-2.477622	-1.742168	0.337549
F	-0.359196	-2.037698	-0.472999
F	-0.689365	-1.797891	1.759523

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	1.022694
O1	H3	1.031916
O1	H8	1.050457
H4	O11	0.964957
O5	H6	0.969123
O5	H9	0.977661
O7	B22	1.449832
O7	H10	0.987085
O11	H12	0.980798
O13	H15	0.963650
O13	H14	0.963734
O16	H17	0.964897
O16	H18	0.991990
O19	H21	0.963863
O19	H20	0.969710
B22	F25	1.402873
B22	F23	1.401719
B22	F24	1.418421

Solvation input


CPCM Dielectric	-0.08161319Eh
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	-858.02045928	Eh
Nuclear Repulsion	794.49992960	Eh
Electronic Energy	-1652.52038888	Eh
One Electron Energy	-2773.03842960	Eh
Two Electron Energy	1120.51804072	Eh
Potential Energy	-1710.69937956	Eh
Kinetic Energy	852.67892028	Eh
Virial Ratio	2.00626442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.02795	-10.19034	1.83760
y	15.37409	-14.47957	0.89453
z	-5.18040	4.61665	-0.56375
μ [Debye]			5.38883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02045928	Eh
Dispersion correction	-0.00977218	Eh
Final Single Point Energy	-857.94690312	Eh
CPCM Dielectric	-0.08161319	Eh
Nuclear Repulsion	794.4999296	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.984111	1.331573	1.185481
H	1.760140	0.666844	1.214644
H	1.206792	2.031499	0.460410
H	2.557268	-1.150573	1.622669
O	0.730508	1.272995	-2.584473
H	-0.161581	1.079596	-2.276729
O	-0.985189	0.064360	0.328243
H	0.151682	0.790628	0.844145
H	1.253126	0.503079	-2.287005
H	-1.805714	0.568866	0.538617
O	2.872697	-0.396711	1.110070
H	2.741545	-0.661222	0.174731
O	-3.266346	1.422531	0.862726
H	-3.348781	1.429371	1.822541
H	-3.937195	0.791662	0.578138
O	1.476737	2.987969	-0.664928
H	2.433917	3.087316	-0.732215
H	1.222318	2.427508	-1.442780
O	2.069804	-0.925899	-1.470734
H	1.262141	-1.395539	-1.210025
H	2.544830	-1.533103	-2.048782
B	-1.139246	-1.367267	0.501066
F	-2.479814	-1.744539	0.336806
F	-0.363283	-2.036099	-0.481782
F	-0.686767	-1.803735	1.756760

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	1.022221
O1	H3	1.032091
O1	H8	1.049795
H4	O11	0.964656
O5	H6	0.963292
O5	H9	0.976928
O7	B22	1.450227
O7	H10	0.985923
O11	H12	0.980829
O13	H15	0.963859
O13	H14	0.963373
O16	H17	0.964671
O16	H18	0.991917
O19	H21	0.963580
O19	H20	0.969974
B22	F25	1.404282
B22	F23	1.402297
B22	F24	1.419664

Solvation input


CPCM Dielectric	-0.08166948Eh
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	-858.02048104	Eh
Nuclear Repulsion	794.47769763	Eh
Electronic Energy	-1652.49817867	Eh
One Electron Energy	-2772.96523733	Eh
Two Electron Energy	1120.46705866	Eh
Potential Energy	-1710.71243056	Eh
Kinetic Energy	852.69194952	Eh
Virial Ratio	2.00624907

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.04877	-10.19777	1.85100
y	15.39882	-14.49552	0.90330
z	-5.13989	4.60230	-0.53760
μ [Debye]			5.41061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02048104	Eh
Dispersion correction	-0.00977801	Eh
Final Single Point Energy	-857.94695671	Eh
CPCM Dielectric	-0.08166948	Eh
Nuclear Repulsion	794.47769763	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.980169	1.332829	1.182630
H	1.757504	0.670672	1.212870
H	1.202871	2.033386	0.458004
H	2.559359	-1.144406	1.625983
O	0.745692	1.270642	-2.585342
H	-0.149959	1.074355	-2.289897
O	-0.985804	0.062040	0.327815
H	0.150058	0.790119	0.841448
H	1.264578	0.499250	-2.285235
H	-1.803487	0.567507	0.541848
O	2.873204	-0.391458	1.111389
H	2.741231	-0.658795	0.176961
O	-3.263207	1.423262	0.875089
H	-3.349990	1.426091	1.834313
H	-3.934706	0.796938	0.583271
O	1.473227	2.989420	-0.666872
H	2.429680	3.091504	-0.731513
H	1.222562	2.428776	-1.445399
O	2.066611	-0.927139	-1.466736
H	1.257578	-1.395115	-1.206820
H	2.541462	-1.536290	-2.042592
B	-1.143065	-1.370314	0.495864
F	-2.484805	-1.745414	0.339400
F	-0.374203	-2.035545	-0.496420
F	-0.682878	-1.811201	1.747539

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	1.021575
O1	H3	1.032211
O1	H8	1.048820
H4	O11	0.964488
O5	H6	0.963331
O5	H9	0.976910
O7	B22	1.450727
O7	H10	0.984841
O11	H12	0.980837
O13	H15	0.963509
O13	H14	0.963146
O16	H17	0.964055
O16	H18	0.991594
O19	H21	0.963410
O19	H20	0.970099
B22	F25	1.404580
B22	F23	1.401944
B22	F24	1.420672

Solvation input


CPCM Dielectric	-0.08157768Eh
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	-858.02050245	Eh
Nuclear Repulsion	794.40544825	Eh
Electronic Energy	-1652.42595070	Eh
One Electron Energy	-2772.83051753	Eh
Two Electron Energy	1120.40456683	Eh
Potential Energy	-1710.72608454	Eh
Kinetic Energy	852.70558209	Eh
Virial Ratio	2.00623301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.07767	-10.22932	1.84835
y	15.42236	-14.51809	0.90427
z	-5.08913	4.55545	-0.53368
μ [Debye]			5.40329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02050245	Eh
Dispersion correction	-0.00977584	Eh
Final Single Point Energy	-857.94696977	Eh
CPCM Dielectric	-0.08157768	Eh
Nuclear Repulsion	794.40544825	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF165_orca
O	0.980169	1.332829	1.182630
H	1.757504	0.670672	1.212870
H	1.202871	2.033386	0.458004
H	2.559359	-1.144406	1.625983
O	0.745692	1.270642	-2.585342
H	-0.149959	1.074355	-2.289897
O	-0.985804	0.062040	0.327815
H	0.150058	0.790119	0.841448
H	1.264578	0.499250	-2.285235
H	-1.803487	0.567507	0.541848
O	2.873204	-0.391458	1.111389
H	2.741231	-0.658795	0.176961
O	-3.263207	1.423262	0.875089
H	-3.349990	1.426091	1.834313
H	-3.934706	0.796938	0.583271
O	1.473227	2.989420	-0.666872
H	2.429680	3.091504	-0.731513
H	1.222562	2.428776	-1.445399
O	2.066611	-0.927139	-1.466736
H	1.257578	-1.395115	-1.206820
H	2.541462	-1.536290	-2.042592
B	-1.143065	-1.370314	0.495864
F	-2.484805	-1.745414	0.339400
F	-0.374203	-2.035545	-0.496420
F	-0.682878	-1.811201	1.747539

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	1.021575
O1	H3	1.032211
O1	H8	1.048820
H4	O11	0.964488
O5	H6	0.963331
O5	H9	0.976910
O7	B22	1.450727
O7	H10	0.984841
O11	H12	0.980837
O13	H15	0.963509
O13	H14	0.963146
O16	H17	0.964055
O16	H18	0.991594
O19	H21	0.963410
O19	H20	0.970099
B22	F25	1.404580
B22	F23	1.401944
B22	F24	1.420672

Solvation input


CPCM Dielectric	-0.08157784Eh
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	-858.02045293	Eh
Nuclear Repulsion	794.40544825	Eh
Electronic Energy	-1652.42590118	Eh
One Electron Energy	-2772.82786247	Eh
Two Electron Energy	1120.40196129	Eh
Potential Energy	-1710.72285188	Eh
Kinetic Energy	852.70239895	Eh
Virial Ratio	2.00623671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.07767	-10.22938	1.84829
y	15.42236	-14.51806	0.90430
z	-5.08913	4.55537	-0.53375
μ [Debye]			5.40324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02045293	Eh
Dispersion correction	-0.00977584	Eh
Final Single Point Energy	-857.94692024	Eh
CPCM Dielectric	-0.08157784	Eh
Nuclear Repulsion	794.40544825	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF165_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496383
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