/7H2O/7H2O-BF3/water CONF100

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.054822	1.469312	1.185989
H	1.549170	0.880770	1.876205
H	1.543134	1.326915	0.260487
H	3.172096	-0.062821	2.592128
O	0.358731	2.026878	-2.745844
H	0.343595	1.420290	-3.499139
O	-1.268983	0.387285	0.905013
H	0.121186	1.082962	1.077734
H	-0.451498	1.812454	-2.255716
H	-1.857904	0.610257	1.646370
O	2.235206	-0.067533	2.818921
H	1.894025	-0.937091	2.485803
O	1.435467	-1.622324	-0.898455
H	1.675638	-2.280191	-1.560614
H	0.491587	-1.438053	-1.037726
O	2.164734	1.038527	-0.995967
H	2.038827	0.067487	-1.063090
H	1.554352	1.416223	-1.678133
O	1.140237	-2.278279	1.781412
H	0.206950	-2.048654	1.890558
H	1.306239	-2.126420	0.829095
B	-1.972204	0.090743	-0.320854
F	-3.309145	-0.254389	-0.101862
F	-1.958660	1.189569	-1.216707
F	-1.311234	-0.990281	-0.969771

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	1.033034
O1	H3	1.056068
O1	H8	1.016200
H4	O11	0.963961
O5	H9	0.970914
O5	H6	0.967280
O7	H10	0.972705
O7	B22	1.444025
O11	H12	0.991717
O13	H14	0.963808
O13	H15	0.971731
O16	H17	0.981467
O16	H18	0.990238
O19	H21	0.978532
O19	H20	0.967298
B22	F23	1.398029
B22	F25	1.423583
B22	F24	1.417799

Solvation input


CPCM Dielectric	-0.07607528Eh
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	-858.02625155	Eh
Nuclear Repulsion	800.15981928	Eh
Electronic Energy	-1658.18607083	Eh
One Electron Energy	-2783.22314061	Eh
Two Electron Energy	1125.03706979	Eh
Potential Energy	-1710.65829542	Eh
Kinetic Energy	852.63204388	Eh
Virial Ratio	2.00632654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.37479	-18.84807	2.52673
y	-1.00864	-0.22264	-1.23128
z	4.48838	-4.72841	-0.24003
μ [Debye]			7.17040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02625155	Eh
Dispersion correction	-0.01002172	Eh
Final Single Point Energy	-857.94884749	Eh
CPCM Dielectric	-0.07607528	Eh
Nuclear Repulsion	800.15981928	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.055793	1.467339	1.184388
H	1.548224	0.879809	1.875742
H	1.545538	1.324682	0.259660
H	3.171091	-0.066879	2.587813
O	0.356636	2.028915	-2.743745
H	0.346061	1.423725	-3.493462
O	-1.267599	0.382043	0.906075
H	0.125592	1.077522	1.073292
H	-0.450400	1.811305	-2.255333
H	-1.853223	0.622928	1.633049
O	2.235333	-0.064297	2.819466
H	1.885927	-0.934746	2.496976
O	1.430983	-1.614522	-0.898849
H	1.673134	-2.275613	-1.556161
H	0.485660	-1.444528	-1.035612
O	2.164315	1.042604	-0.999199
H	2.037103	0.073031	-1.068020
H	1.551502	1.422824	-1.675685
O	1.140419	-2.276006	1.782391
H	0.208053	-2.054783	1.887071
H	1.308307	-2.128401	0.830355
B	-1.970440	0.085015	-0.322345
F	-3.305425	-0.253295	-0.092579
F	-1.946752	1.182960	-1.217507
F	-1.319464	-0.997997	-0.971942

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	1.032303
O1	H3	1.056089
O1	H8	1.014679
H4	O11	0.964009
O5	H9	0.968095
O5	H6	0.963557
O7	H10	0.964091
O7	B22	1.446107
O11	H12	0.991850
O13	H14	0.963191
O13	H15	0.970174
O16	H17	0.980301
O16	H18	0.988808
O19	H21	0.977930
O19	H20	0.963952
B22	F23	1.396220
B22	F25	1.420796
B22	F24	1.416813

Solvation input


CPCM Dielectric	-0.07560830Eh
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	-858.02658007	Eh
Nuclear Repulsion	800.70049965	Eh
Electronic Energy	-1658.72707972	Eh
One Electron Energy	-2784.25717910	Eh
Two Electron Energy	1125.53009938	Eh
Potential Energy	-1710.70340075	Eh
Kinetic Energy	852.67682068	Eh
Virial Ratio	2.00627408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.35774	-18.83174	2.52600
y	-0.97998	-0.26835	-1.24832
z	4.47509	-4.73080	-0.25571
μ [Debye]			7.19125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02658007	Eh
Dispersion correction	-0.01003009	Eh
Final Single Point Energy	-857.94909398	Eh
CPCM Dielectric	-0.0756083	Eh
Nuclear Repulsion	800.70049965	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.057974	1.465877	1.183034
H	1.553116	0.878280	1.872197
H	1.544342	1.326440	0.255877
H	3.168613	-0.066118	2.592067
O	0.353920	2.033749	-2.741333
H	0.348166	1.429217	-3.490101
O	-1.263986	0.374481	0.906787
H	0.130256	1.072170	1.073150
H	-0.450952	1.811763	-2.253055
H	-1.849874	0.637978	1.622435
O	2.232222	-0.064800	2.820842
H	1.884838	-0.933961	2.493977
O	1.428197	-1.610810	-0.897712
H	1.669495	-2.273949	-1.552935
H	0.482688	-1.445506	-1.034208
O	2.163919	1.046080	-1.002628
H	2.034571	0.077245	-1.072625
H	1.550864	1.428631	-1.676905
O	1.136729	-2.277617	1.786094
H	0.204178	-2.060066	1.886426
H	1.309418	-2.128367	0.835627
B	-1.968053	0.078244	-0.323549
F	-3.301911	-0.253992	-0.086882
F	-1.937296	1.175053	-1.218763
F	-1.325074	-1.006385	-0.971990

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	1.032173
O1	H3	1.056228
O1	H8	1.013775
H4	O11	0.963934
O5	H9	0.967219
O5	H6	0.962365
O7	H10	0.961690
O7	B22	1.448169
O11	H12	0.991442
O13	H14	0.962962
O13	H15	0.969507
O16	H17	0.979935
O16	H18	0.988348
O19	H21	0.977489
O19	H20	0.962832
B22	F23	1.394837
B22	F25	1.417857
B22	F24	1.416102

Solvation input


CPCM Dielectric	-0.07548407Eh
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	-858.02673874	Eh
Nuclear Repulsion	801.02600034	Eh
Electronic Energy	-1659.05273907	Eh
One Electron Energy	-2784.88845926	Eh
Two Electron Energy	1125.83572019	Eh
Potential Energy	-1710.73115640	Eh
Kinetic Energy	852.70441767	Eh
Virial Ratio	2.00624170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34372	-18.81104	2.53269
y	-0.91968	-0.31215	-1.23183
z	4.45794	-4.73690	-0.27896
μ [Debye]			7.19366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02673874	Eh
Dispersion correction	-0.01003587	Eh
Final Single Point Energy	-857.94916778	Eh
CPCM Dielectric	-0.07548407	Eh
Nuclear Repulsion	801.02600034	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.061059	1.464666	1.179966
H	1.551843	0.877990	1.873315
H	1.551972	1.325691	0.254941
H	3.166447	-0.071378	2.590228
O	0.348610	2.042836	-2.738382
H	0.350370	1.439504	-3.487723
O	-1.257793	0.362363	0.907883
H	0.136448	1.066964	1.064871
H	-0.453512	1.812055	-2.249872
H	-1.845026	0.664441	1.608201
O	2.230745	-0.063621	2.821919
H	1.877338	-0.933424	2.502972
O	1.426684	-1.606101	-0.897167
H	1.666243	-2.272515	-1.549643
H	0.479985	-1.447114	-1.031053
O	2.163049	1.051426	-1.008862
H	2.031304	0.083244	-1.080696
H	1.547603	1.437434	-1.678927
O	1.134706	-2.278752	1.790300
H	0.200210	-2.069806	1.888693
H	1.308119	-2.129214	0.840629
B	-1.964601	0.068013	-0.324417
F	-3.298250	-0.255319	-0.081590
F	-1.926552	1.163536	-1.220081
F	-1.330651	-1.019280	-0.969698

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	1.056400
O1	H2	1.032371
O1	H8	1.013074
H4	O11	0.963991
O5	H9	0.967110
O5	H6	0.962042
O7	H10	0.962569
O7	B22	1.450787
O11	H12	0.991555
O13	H14	0.962923
O13	H15	0.969248
O16	H17	0.979741
O16	H18	0.988313
O19	H21	0.976887
O19	H20	0.962612
B22	F23	1.393603
B22	F25	1.414385
B22	F24	1.415568

Solvation input


CPCM Dielectric	-0.07521342Eh
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	-858.02690572	Eh
Nuclear Repulsion	801.26823432	Eh
Electronic Energy	-1659.29514004	Eh
One Electron Energy	-2785.36841320	Eh
Two Electron Energy	1126.07327316	Eh
Potential Energy	-1710.74340157	Eh
Kinetic Energy	852.71649586	Eh
Virial Ratio	2.00622764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31497	-18.78882	2.52615
y	-0.83596	-0.38058	-1.21655
z	4.44154	-4.73779	-0.29626
μ [Debye]			7.16642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02690572	Eh
Dispersion correction	-0.01003902	Eh
Final Single Point Energy	-857.94922545	Eh
CPCM Dielectric	-0.07521342	Eh
Nuclear Repulsion	801.26823432	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.062914	1.464082	1.177663
H	1.557062	0.877030	1.868759
H	1.549747	1.328680	0.249901
H	3.164186	-0.074083	2.594381
O	0.345191	2.048408	-2.736054
H	0.349417	1.448213	-3.488554
O	-1.254122	0.355683	0.908987
H	0.138800	1.064019	1.065385
H	-0.456313	1.812051	-2.248066
H	-1.841458	0.682125	1.600257
O	2.227682	-0.064434	2.822671
H	1.874521	-0.934328	2.504074
O	1.427974	-1.605647	-0.896040
H	1.666446	-2.272748	-1.548372
H	0.480948	-1.446769	-1.028837
O	2.163009	1.053649	-1.012123
H	2.030959	0.085399	-1.084003
H	1.546707	1.440192	-1.681561
O	1.132698	-2.281712	1.793599
H	0.197409	-2.074640	1.892370
H	1.305613	-2.131180	0.844105
B	-1.962363	0.063112	-0.324099
F	-3.296678	-0.257744	-0.081764
F	-1.924607	1.158905	-1.219653
F	-1.329398	-1.024621	-0.967242

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	1.032679
O1	H3	1.056448
O1	H8	1.013234
H4	O11	0.963976
O5	H9	0.967681
O5	H6	0.962553
O7	H10	0.964045
O7	B22	1.451793
O11	H12	0.991434
O13	H14	0.963032
O13	H15	0.969400
O16	H17	0.979853
O16	H18	0.988631
O19	H21	0.976780
O19	H20	0.963016
B22	F23	1.393582
B22	F25	1.413308
B22	F24	1.415699

Solvation input


CPCM Dielectric	-0.07518703Eh
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	-858.02696878	Eh
Nuclear Repulsion	801.27962096	Eh
Electronic Energy	-1659.30658974	Eh
One Electron Energy	-2785.39566052	Eh
Two Electron Energy	1126.08907078	Eh
Potential Energy	-1710.74015587	Eh
Kinetic Energy	852.71318709	Eh
Virial Ratio	2.00623162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29975	-18.77419	2.52556
y	-0.78631	-0.40897	-1.19529
z	4.42823	-4.73799	-0.30976
μ [Debye]			7.14563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02696878	Eh
Dispersion correction	-0.01003847	Eh
Final Single Point Energy	-857.94926523	Eh
CPCM Dielectric	-0.07518703	Eh
Nuclear Repulsion	801.27962096	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.070026	1.460035	1.168364
H	1.564302	0.872377	1.860601
H	1.555887	1.332143	0.238715
H	3.156277	-0.084552	2.606063
O	0.330013	2.070268	-2.726427
H	0.343638	1.484937	-3.492715
O	-1.241570	0.332308	0.912859
H	0.148136	1.053302	1.054705
H	-0.468364	1.809953	-2.241446
H	-1.825275	0.756662	1.567385
O	2.217673	-0.067895	2.825192
H	1.864129	-0.937750	2.508227
O	1.434279	-1.604277	-0.890751
H	1.669216	-2.274406	-1.541784
H	0.486080	-1.445774	-1.019650
O	2.162342	1.062093	-1.026389
H	2.028942	0.093810	-1.099720
H	1.539873	1.452428	-1.689690
O	1.125089	-2.293743	1.807242
H	0.186675	-2.094833	1.905759
H	1.298400	-2.137439	0.859000
B	-1.954678	0.045109	-0.322275
F	-3.291306	-0.268937	-0.081811
F	-1.920832	1.141555	-1.218361
F	-1.322639	-1.043719	-0.957410

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	1.033849
O1	H3	1.056723
O1	H8	1.014017
H4	O11	0.963988
O5	H9	0.969730
O5	H6	0.964363
O7	H10	0.974265
O7	B22	1.454841
O11	H12	0.991014
O13	H14	0.963386
O13	H15	0.969959
O16	H17	0.980176
O16	H18	0.989847
O19	H21	0.976540
O19	H20	0.964309
B22	F23	1.393923
B22	F25	1.410112
B22	F24	1.416443

Solvation input


CPCM Dielectric	-0.07524728Eh
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	-858.02699101	Eh
Nuclear Repulsion	801.21077824	Eh
Electronic Energy	-1659.23776924	Eh
One Electron Energy	-2785.26578314	Eh
Two Electron Energy	1126.02801390	Eh
Potential Energy	-1710.70606925	Eh
Kinetic Energy	852.67907824	Eh
Virial Ratio	2.00627189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.25150	-18.72218	2.52932
y	-0.59645	-0.51372	-1.11017
z	4.37448	-4.73313	-0.35866
μ [Debye]			7.07997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02699101	Eh
Dispersion correction	-0.01003608	Eh
Final Single Point Energy	-857.94919762	Eh
CPCM Dielectric	-0.07524728	Eh
Nuclear Repulsion	801.21077824	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.066019	1.462424	1.173247
H	1.558683	0.874778	1.865748
H	1.553705	1.328993	0.245585
H	3.161009	-0.079047	2.600004
O	0.338380	2.056347	-2.731733
H	0.343380	1.464816	-3.492349
O	-1.250435	0.350925	0.909826
H	0.141541	1.061603	1.059857
H	-0.462693	1.811048	-2.245625
H	-1.833145	0.708552	1.588619
O	2.223374	-0.066525	2.823347
H	1.870711	-0.936681	2.505311
O	1.433137	-1.607532	-0.892730
H	1.670129	-2.275073	-1.545442
H	0.486101	-1.445245	-1.024612
O	2.163108	1.055642	-1.018228
H	2.031835	0.087004	-1.089798
H	1.543583	1.442456	-1.685532
O	1.129475	-2.287836	1.799786
H	0.193214	-2.081703	1.899688
H	1.301687	-2.134694	0.850485
B	-1.959956	0.059178	-0.322995
F	-3.294805	-0.265809	-0.084464
F	-1.931107	1.156217	-1.218452
F	-1.320597	-1.026188	-0.963813

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	1.033249
O1	H3	1.056503
O1	H8	1.013989
H4	O11	0.963949
O5	H9	0.968602
O5	H6	0.963572
O7	H10	0.963435
O7	B22	1.452028
O11	H12	0.991307
O13	H14	0.963229
O13	H15	0.969849
O16	H17	0.980109
O16	H18	0.989308
O19	H21	0.976873
O19	H20	0.963875
B22	F23	1.394394
B22	F25	1.413311
B22	F24	1.416393

Solvation input


CPCM Dielectric	-0.07522858Eh
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	-858.02699532	Eh
Nuclear Repulsion	801.13066625	Eh
Electronic Energy	-1659.15766157	Eh
One Electron Energy	-2785.10331691	Eh
Two Electron Energy	1125.94565534	Eh
Potential Energy	-1710.73097166	Eh
Kinetic Energy	852.70397633	Eh
Virial Ratio	2.00624252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28677	-18.75915	2.52762
y	-0.73263	-0.42941	-1.16205
z	4.41239	-4.73587	-0.32348
μ [Debye]			7.11879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02699532	Eh
Dispersion correction	-0.01003477	Eh
Final Single Point Energy	-857.94932034	Eh
CPCM Dielectric	-0.07522858	Eh
Nuclear Repulsion	801.13066625	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.067440	1.460660	1.170656
H	1.560125	0.872999	1.863186
H	1.554952	1.328593	0.242695
H	3.159644	-0.082657	2.602402
O	0.334946	2.060107	-2.728493
H	0.338820	1.474222	-3.493271
O	-1.250166	0.349693	0.910091
H	0.143328	1.058959	1.056943
H	-0.465573	1.811620	-2.243430
H	-1.830470	0.727019	1.581272
O	2.221487	-0.067290	2.823550
H	1.867720	-0.938111	2.508394
O	1.435624	-1.607438	-0.890759
H	1.671881	-2.275619	-1.543019
H	0.488617	-1.444730	-1.022237
O	2.163642	1.056813	-1.021577
H	2.033344	0.088123	-1.092717
H	1.542243	1.443215	-1.687368
O	1.128387	-2.290463	1.802381
H	0.191982	-2.085470	1.902159
H	1.300718	-2.136935	0.853279
B	-1.958938	0.056399	-0.322836
F	-3.293313	-0.271174	-0.084295
F	-1.933302	1.153129	-1.218986
F	-1.316814	-1.028008	-0.962312

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	1.033287
O1	H3	1.056514
O1	H8	1.014040
H4	O11	0.963992
O5	H9	0.968433
O5	H6	0.963411
O7	H10	0.964164
O7	B22	1.452063
O11	H12	0.991365
O13	H14	0.963186
O13	H15	0.969836
O16	H17	0.979999
O16	H18	0.989303
O19	H21	0.976762
O19	H20	0.963759
B22	F23	1.394547
B22	F25	1.413220
B22	F24	1.416531

Solvation input


CPCM Dielectric	-0.07521243Eh
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	-858.02701508	Eh
Nuclear Repulsion	801.11915374	Eh
Electronic Energy	-1659.14616882	Eh
One Electron Energy	-2785.07629086	Eh
Two Electron Energy	1125.93012204	Eh
Potential Energy	-1710.72464402	Eh
Kinetic Energy	852.69762894	Eh
Virial Ratio	2.00625003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27887	-18.75039	2.52848
y	-0.69587	-0.44733	-1.14321
z	4.40497	-4.73606	-0.33109
μ [Debye]			7.10329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02701508	Eh
Dispersion correction	-0.01003345	Eh
Final Single Point Energy	-857.94934221	Eh
CPCM Dielectric	-0.07521243	Eh
Nuclear Repulsion	801.11915374	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.067719	1.458169	1.169624
H	1.558635	0.870538	1.863219
H	1.557027	1.325819	0.242687
H	3.159772	-0.082796	2.602765
O	0.333389	2.061029	-2.727124
H	0.333907	1.475340	-3.491301
O	-1.252873	0.352524	0.909358
H	0.143406	1.057482	1.054155
H	-0.466956	1.815498	-2.241341
H	-1.830943	0.737668	1.578089
O	2.221587	-0.068673	2.823543
H	1.868800	-0.939553	2.507681
O	1.437684	-1.607743	-0.888496
H	1.674406	-2.275729	-1.540629
H	0.490902	-1.444720	-1.020674
O	2.164377	1.056554	-1.022995
H	2.034772	0.087962	-1.094429
H	1.541990	1.443251	-1.687479
O	1.128076	-2.291900	1.803358
H	0.192369	-2.085213	1.902462
H	1.301526	-2.138923	0.854373
B	-1.959514	0.056605	-0.323092
F	-3.293083	-0.275535	-0.084923
F	-1.936816	1.152588	-1.220360
F	-1.313838	-1.026587	-0.962771

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	1.033142
O1	H3	1.056480
O1	H8	1.014021
H4	O11	0.963916
O5	H9	0.967896
O5	H6	0.962808
O7	H10	0.964211
O7	B22	1.451152
O11	H12	0.991292
O13	H14	0.963078
O13	H15	0.969765
O16	H17	0.979832
O16	H18	0.989161
O19	H21	0.976760
O19	H20	0.963374
B22	F23	1.394793
B22	F25	1.413998
B22	F24	1.416610

Solvation input


CPCM Dielectric	-0.07527734Eh
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	-858.02700686	Eh
Nuclear Repulsion	801.07077586	Eh
Electronic Energy	-1659.09778272	Eh
One Electron Energy	-2784.97848813	Eh
Two Electron Energy	1125.88070541	Eh
Potential Energy	-1710.73032817	Eh
Kinetic Energy	852.70332131	Eh
Virial Ratio	2.00624330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28332	-18.75065	2.53267
y	-0.68315	-0.44742	-1.13057
z	4.40995	-4.73961	-0.32966
μ [Debye]			7.09944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02700686	Eh
Dispersion correction	-0.01003228	Eh
Final Single Point Energy	-857.94935749	Eh
CPCM Dielectric	-0.07527734	Eh
Nuclear Repulsion	801.07077586	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF100_orca
O	1.067719	1.458169	1.169624
H	1.558635	0.870538	1.863219
H	1.557027	1.325819	0.242687
H	3.159772	-0.082796	2.602765
O	0.333389	2.061029	-2.727124
H	0.333907	1.475340	-3.491301
O	-1.252873	0.352524	0.909358
H	0.143406	1.057482	1.054155
H	-0.466956	1.815498	-2.241341
H	-1.830943	0.737668	1.578089
O	2.221587	-0.068673	2.823543
H	1.868800	-0.939553	2.507681
O	1.437684	-1.607743	-0.888496
H	1.674406	-2.275729	-1.540629
H	0.490902	-1.444720	-1.020674
O	2.164377	1.056554	-1.022995
H	2.034772	0.087962	-1.094429
H	1.541990	1.443251	-1.687479
O	1.128076	-2.291900	1.803358
H	0.192369	-2.085213	1.902462
H	1.301526	-2.138923	0.854373
B	-1.959514	0.056605	-0.323092
F	-3.293083	-0.275535	-0.084923
F	-1.936816	1.152588	-1.220360
F	-1.313838	-1.026587	-0.962771

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	1.033142
O1	H3	1.056480
O1	H8	1.014021
H4	O11	0.963916
O5	H9	0.967896
O5	H6	0.962808
O7	H10	0.964211
O7	B22	1.451152
O11	H12	0.991292
O13	H14	0.963078
O13	H15	0.969765
O16	H17	0.979832
O16	H18	0.989161
O19	H21	0.976760
O19	H20	0.963374
B22	F23	1.394793
B22	F25	1.413998
B22	F24	1.416610

Solvation input


CPCM Dielectric	-0.07527784Eh
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	-858.02698435	Eh
Nuclear Repulsion	801.07077586	Eh
Electronic Energy	-1659.09776021	Eh
One Electron Energy	-2784.97699969	Eh
Two Electron Energy	1125.87923949	Eh
Potential Energy	-1710.72886638	Eh
Kinetic Energy	852.70188203	Eh
Virial Ratio	2.00624498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28332	-18.75055	2.53277
y	-0.68315	-0.44749	-1.13064
z	4.40995	-4.73953	-0.32958
μ [Debye]			7.09970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02698435	Eh
Dispersion correction	-0.01003228	Eh
Final Single Point Energy	-857.94933498	Eh
CPCM Dielectric	-0.07527784	Eh
Nuclear Repulsion	801.07077586	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496313
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