/6H2O/6Agua-BF3/water CONF72

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.033682	0.367136	0.387682
F	-0.072107	1.004574	0.950165
F	2.010697	1.313505	0.091992
F	1.527878	-0.599628	1.253491
O	0.661389	-0.320183	-0.896872
H	0.237027	-1.282920	-0.804807
H	0.089793	0.233510	-1.548778
H	1.195948	3.475997	-2.784187
H	-1.440762	-0.117470	2.903123
H	-2.063552	-1.823989	1.640695
O	-0.738291	1.072831	-2.483697
H	-0.320532	1.962218	-2.393348
O	-0.334477	-2.573021	-0.716343
H	0.281323	-3.129855	-0.216093
H	-1.600298	1.155035	-2.060614
H	-1.142429	-2.486522	-0.131149
O	-1.353150	-1.063577	3.073697
H	-0.407213	-1.225762	2.997575
O	0.562110	3.403936	-2.064060
H	1.087923	3.090452	-1.317715
O	-2.429604	-2.236580	0.832218
H	-2.755309	-3.095975	1.119168

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394806
B1	F3	1.391979
B1	F4	1.388700
B1	O5	1.503692
O5	H6	1.056135
O5	H7	1.028727
H8	O19	0.962043
H9	O17	0.965344
H10	O21	0.978703
O11	H15	0.963749
O11	H12	0.986760
O13	H16	1.001359
O13	H14	0.969290
O17	H18	0.962754
O19	H20	0.965289
O21	H22	0.962800

Solvation input


CPCM Dielectric	-0.06601151Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72350521	Eh
Nuclear Repulsion	660.21274109	Eh
Electronic Energy	-1441.93624630	Eh
One Electron Energy	-2399.81792517	Eh
Two Electron Energy	957.88167887	Eh
Potential Energy	-1558.63854692	Eh
Kinetic Energy	776.91504172	Eh
Virial Ratio	2.00618918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99647	10.08110	-0.91537
y	-5.20095	4.34036	-0.86058
z	-5.29353	5.08708	-0.20645
μ [Debye]			3.23630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72350521	Eh
Dispersion correction	-0.00774163	Eh
Final Single Point Energy	-781.66278449	Eh
CPCM Dielectric	-0.06601151	Eh
Nuclear Repulsion	660.21274109	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.036218	0.371370	0.387245
F	-0.071003	1.006655	0.946506
F	2.012915	1.320797	0.096605
F	1.531635	-0.593441	1.254675
O	0.661988	-0.318635	-0.893744
H	0.239344	-1.281401	-0.800213
H	0.086839	0.234089	-1.543304
H	1.200939	3.474032	-2.786605
H	-1.435966	-0.123873	2.891273
H	-2.069510	-1.829824	1.649615
O	-0.737315	1.072507	-2.482048
H	-0.323156	1.964178	-2.392494
O	-0.338938	-2.572092	-0.709571
H	0.274343	-3.128514	-0.214147
H	-1.604226	1.156753	-2.068965
H	-1.145507	-2.485211	-0.125146
O	-1.350686	-1.066024	3.072006
H	-0.406848	-1.233112	2.978337
O	0.565358	3.400033	-2.066920
H	1.092671	3.100076	-1.317746
O	-2.434025	-2.241253	0.837046
H	-2.755025	-3.103406	1.119751

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393664
B1	F3	1.392774
B1	F4	1.388788
B1	O5	1.502361
O5	H6	1.055601
O5	H7	1.028702
H8	O19	0.963009
H9	O17	0.963112
H10	O21	0.981027
O11	H15	0.963986
O11	H12	0.987231
O13	H16	0.999827
O13	H14	0.964968
O17	H18	0.963080
O19	H20	0.963999
O21	H22	0.962430

Solvation input


CPCM Dielectric	-0.06594134Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72375182	Eh
Nuclear Repulsion	660.22764966	Eh
Electronic Energy	-1441.95140149	Eh
One Electron Energy	-2399.83445504	Eh
Two Electron Energy	957.88305355	Eh
Potential Energy	-1558.65079407	Eh
Kinetic Energy	776.92704225	Eh
Virial Ratio	2.00617395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01819	10.09983	-0.91835
y	-5.23732	4.38270	-0.85462
z	-5.31708	5.07701	-0.24007
μ [Debye]			3.24652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72375182	Eh
Dispersion correction	-0.00774168	Eh
Final Single Point Energy	-781.66298791	Eh
CPCM Dielectric	-0.06594134	Eh
Nuclear Repulsion	660.22764966	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.038564	0.378360	0.388939
F	-0.067985	1.016761	0.943127
F	2.018325	1.326542	0.100487
F	1.533727	-0.584476	1.259351
O	0.662883	-0.314694	-0.888102
H	0.236895	-1.274111	-0.791276
H	0.087380	0.237900	-1.537882
H	1.207156	3.470322	-2.791307
H	-1.427827	-0.134120	2.869711
H	-2.080050	-1.840142	1.661137
O	-0.735718	1.072110	-2.479072
H	-0.320840	1.964350	-2.391426
O	-0.344996	-2.568817	-0.698051
H	0.266174	-3.127021	-0.206902
H	-1.607769	1.162448	-2.077631
H	-1.152344	-2.483097	-0.116623
O	-1.344610	-1.073038	3.062620
H	-0.403766	-1.246197	2.946376
O	0.568711	3.397812	-2.073284
H	1.095801	3.112214	-1.319099
O	-2.444349	-2.251225	0.846074
H	-2.755317	-3.118188	1.125000

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392527
B1	F3	1.393623
B1	F4	1.389193
B1	O5	1.500764
O5	H6	1.054193
O5	H7	1.028969
H8	O19	0.963549
H9	O17	0.962136
H10	O21	0.982869
O11	H15	0.964256
O11	H12	0.987875
O13	H16	0.998608
O13	H14	0.962470
O17	H18	0.963683
O19	H20	0.963424
O21	H22	0.962354

Solvation input


CPCM Dielectric	-0.06593362Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72391363	Eh
Nuclear Repulsion	660.21110605	Eh
Electronic Energy	-1441.93501968	Eh
One Electron Energy	-2399.77832505	Eh
Two Electron Energy	957.84330537	Eh
Potential Energy	-1558.65782668	Eh
Kinetic Energy	776.93391305	Eh
Virial Ratio	2.00616526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.04412	10.12620	-0.91791
y	-5.29863	4.45263	-0.84600
z	-5.35579	5.07469	-0.28110
μ [Debye]			3.25240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72391363	Eh
Dispersion correction	-0.00774558	Eh
Final Single Point Energy	-781.66305534	Eh
CPCM Dielectric	-0.06593362	Eh
Nuclear Repulsion	660.21110605	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.039798	0.388179	0.392994
F	-0.066219	1.029895	0.942387
F	2.021989	1.334250	0.102767
F	1.535783	-0.571828	1.267045
O	0.663145	-0.308772	-0.880152
H	0.236955	-1.265079	-0.778950
H	0.084093	0.242103	-1.529380
H	1.215871	3.464969	-2.798352
H	-1.414496	-0.147493	2.838003
H	-2.093886	-1.855172	1.673229
O	-0.729793	1.073278	-2.476653
H	-0.314150	1.965809	-2.390122
O	-0.355456	-2.562121	-0.682466
H	0.255009	-3.125324	-0.197241
H	-1.607392	1.168971	-2.088384
H	-1.163105	-2.479866	-0.102329
O	-1.333054	-1.083592	3.045457
H	-0.396482	-1.264315	2.904330
O	0.573307	3.398236	-2.083211
H	1.097925	3.128441	-1.321497
O	-2.462756	-2.266581	0.858971
H	-2.757042	-3.140313	1.135745

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391728
B1	F3	1.394267
B1	F4	1.389813
B1	O5	1.499503
O5	H6	1.051857
O5	H7	1.029690
H8	O19	0.963726
H9	O17	0.962264
H10	O21	0.984042
O11	H15	0.964412
O11	H12	0.988361
O13	H16	0.997808
O13	H14	0.961930
O17	H18	0.964233
O19	H20	0.963443
O21	H22	0.962609

Solvation input


CPCM Dielectric	-0.06598836Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72413172	Eh
Nuclear Repulsion	660.18996745	Eh
Electronic Energy	-1441.91409917	Eh
One Electron Energy	-2399.70263722	Eh
Two Electron Energy	957.78853806	Eh
Potential Energy	-1558.65952203	Eh
Kinetic Energy	776.93539031	Eh
Virial Ratio	2.00616363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05631	10.15063	-0.90568
y	-5.39017	4.54598	-0.84419
z	-5.40769	5.08292	-0.32477
μ [Debye]			3.25350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72413172	Eh
Dispersion correction	-0.00775376	Eh
Final Single Point Energy	-781.66310928	Eh
CPCM Dielectric	-0.06598836	Eh
Nuclear Repulsion	660.18996745	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.039392	0.398764	0.398734
F	-0.065224	1.046318	0.943842
F	2.025087	1.339922	0.104064
F	1.532912	-0.559028	1.277478
O	0.661779	-0.302769	-0.871401
H	0.229487	-1.252810	-0.764580
H	0.085325	0.247911	-1.524920
H	1.225108	3.459795	-2.806382
H	-1.396720	-0.160410	2.802203
H	-2.106929	-1.872144	1.680605
O	-0.722176	1.075647	-2.473883
H	-0.304181	1.967801	-2.390761
O	-0.366101	-2.555323	-0.666393
H	0.243589	-3.121671	-0.182430
H	-1.602730	1.176225	-2.094387
H	-1.177589	-2.480006	-0.090897
O	-1.317488	-1.094292	3.023002
H	-0.385693	-1.283138	2.865506
O	0.577924	3.401662	-2.094730
H	1.098031	3.144957	-1.325205
O	-2.484376	-2.287141	0.871679
H	-2.759377	-3.166619	1.151076

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391634
B1	F3	1.394347
B1	F4	1.390366
B1	O5	1.499328
O5	H6	1.049221
O5	H7	1.030842
H8	O19	0.963678
H9	O17	0.962894
H10	O21	0.984403
O11	H15	0.964110
O11	H12	0.988720
O13	H16	0.997688
O13	H14	0.962649
O17	H18	0.963696
O19	H20	0.963627
O21	H22	0.962897

Solvation input


CPCM Dielectric	-0.06599931Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72433140	Eh
Nuclear Repulsion	660.16046061	Eh
Electronic Energy	-1441.88479202	Eh
One Electron Energy	-2399.60492851	Eh
Two Electron Energy	957.72013649	Eh
Potential Energy	-1558.65720462	Eh
Kinetic Energy	776.93287322	Eh
Virial Ratio	2.00616715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.04943	10.16434	-0.88508
y	-5.48555	4.64684	-0.83872
z	-5.46506	5.10194	-0.36312
μ [Debye]			3.23385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7243314	Eh
Dispersion correction	-0.00776478	Eh
Final Single Point Energy	-781.66315324	Eh
CPCM Dielectric	-0.06599931	Eh
Nuclear Repulsion	660.16046061	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.036765	0.408319	0.405431
F	-0.067622	1.057965	0.949913
F	2.021556	1.346941	0.103425
F	1.530889	-0.546555	1.287400
O	0.658141	-0.297858	-0.862935
H	0.223417	-1.243811	-0.751781
H	0.083777	0.252468	-1.520948
H	1.234751	3.456830	-2.814482
H	-1.376484	-0.170228	2.769544
H	-2.116546	-1.889118	1.683018
O	-0.711279	1.079508	-2.473002
H	-0.292337	1.971551	-2.392131
O	-0.377566	-2.549540	-0.653057
H	0.231714	-3.116634	-0.167039
H	-1.593552	1.181511	-2.098806
H	-1.193111	-2.482507	-0.082081
O	-1.300750	-1.102102	3.002761
H	-0.373489	-1.300990	2.834414
O	0.583045	3.408462	-2.106525
H	1.097337	3.159703	-1.330447
O	-2.505778	-2.308538	0.882388
H	-2.762824	-3.191753	1.167197

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392182
B1	F3	1.393568
B1	F4	1.390616
B1	O5	1.500265
O5	H6	1.046980
O5	H7	1.032344
H8	O19	0.963464
H9	O17	0.963595
H10	O21	0.984085
O11	H15	0.963760
O11	H12	0.988834
O13	H16	0.997808
O13	H14	0.963863
O17	H18	0.963177
O19	H20	0.963678
O21	H22	0.962942

Solvation input


CPCM Dielectric	-0.06604296Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72451608	Eh
Nuclear Repulsion	660.08445606	Eh
Electronic Energy	-1441.80897214	Eh
One Electron Energy	-2399.41147592	Eh
Two Electron Energy	957.60250378	Eh
Potential Energy	-1558.65400923	Eh
Kinetic Energy	776.92949314	Eh
Virial Ratio	2.00617176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01669	10.15931	-0.85738
y	-5.57639	4.73442	-0.84197
z	-5.52234	5.12731	-0.39503
μ [Debye]			3.21521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72451608	Eh
Dispersion correction	-0.00777507	Eh
Final Single Point Energy	-781.66319372	Eh
CPCM Dielectric	-0.06604296	Eh
Nuclear Repulsion	660.08445606	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.033462	0.413655	0.410387
F	-0.070823	1.063333	0.956819
F	2.015530	1.351832	0.102940
F	1.528620	-0.539402	1.293517
O	0.653208	-0.295826	-0.857062
H	0.214265	-1.238553	-0.743996
H	0.084841	0.256137	-1.520780
H	1.241624	3.457299	-2.820493
H	-1.361630	-0.175845	2.751882
H	-2.122125	-1.898764	1.681662
O	-0.703047	1.082326	-2.473182
H	-0.283691	1.974510	-2.395588
O	-0.384309	-2.548263	-0.646399
H	0.225176	-3.111271	-0.154898
H	-1.585503	1.185025	-2.099767
H	-1.203199	-2.487441	-0.079627
O	-1.289227	-1.106035	2.993152
H	-0.364814	-1.313016	2.819042
O	0.586856	3.414255	-2.115317
H	1.097501	3.169633	-1.335389
O	-2.517671	-2.323045	0.887656
H	-2.764982	-3.206944	1.177726

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392880
B1	F3	1.392536
B1	F4	1.390474
B1	O5	1.501460
O5	H6	1.046035
O5	H7	1.033550
H8	O19	0.963248
H9	O17	0.963694
H10	O21	0.983319
O11	H15	0.963698
O11	H12	0.988874
O13	H16	0.997753
O13	H14	0.964377
O17	H18	0.963169
O19	H20	0.963787
O21	H22	0.962591

Solvation input


CPCM Dielectric	-0.06606005Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72460295	Eh
Nuclear Repulsion	659.97694586	Eh
Electronic Energy	-1441.70154881	Eh
One Electron Energy	-2399.17121265	Eh
Two Electron Energy	957.46966384	Eh
Potential Energy	-1558.65374597	Eh
Kinetic Energy	776.92914302	Eh
Virial Ratio	2.00617233

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.97903	10.14111	-0.83792
y	-5.62379	4.78400	-0.83979
z	-5.56502	5.14715	-0.41787
μ [Debye]			3.19698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72460295	Eh
Dispersion correction	-0.00778002	Eh
Final Single Point Energy	-781.66321847	Eh
CPCM Dielectric	-0.06606005	Eh
Nuclear Repulsion	659.97694586	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.030849	0.409604	0.410348
F	-0.074302	1.054329	0.962240
F	2.008106	1.351926	0.103495
F	1.529269	-0.544555	1.289676
O	0.650102	-0.298057	-0.858674
H	0.213477	-1.243583	-0.749214
H	0.084025	0.255386	-1.522996
H	1.237501	3.464997	-2.821841
H	-1.366529	-0.172299	2.768938
H	-2.116856	-1.896904	1.678523
O	-0.702081	1.082616	-2.476350
H	-0.284152	1.975128	-2.397830
O	-0.381594	-2.552135	-0.653235
H	0.229356	-3.111678	-0.159622
H	-1.583109	1.182589	-2.098321
H	-1.197861	-2.489825	-0.083406
O	-1.291517	-1.103274	3.002264
H	-0.364939	-1.305207	2.839421
O	0.586748	3.415950	-2.113846
H	1.101542	3.163205	-1.339994
O	-2.509772	-2.317078	0.882649
H	-2.768193	-3.197541	1.170075

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393418
B1	F3	1.391819
B1	F4	1.389985
B1	O5	1.502055
O5	H6	1.047207
O5	H7	1.033473
H8	O19	0.962882
H9	O17	0.962695
H10	O21	0.982010
O11	H15	0.963904
O11	H12	0.988639
O13	H16	0.997436
O13	H14	0.964366
O17	H18	0.962207
O19	H20	0.963193
O21	H22	0.961567

Solvation input


CPCM Dielectric	-0.06597444Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72452393	Eh
Nuclear Repulsion	659.94151393	Eh
Electronic Energy	-1441.66603786	Eh
One Electron Energy	-2399.12087584	Eh
Two Electron Energy	957.45483798	Eh
Potential Energy	-1558.66399917	Eh
Kinetic Energy	776.93947524	Eh
Virial Ratio	2.00615884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95580	10.11425	-0.84155
y	-5.58504	4.74649	-0.83854
z	-5.56102	5.15377	-0.40725
μ [Debye]			3.19216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72452393	Eh
Dispersion correction	-0.00777241	Eh
Final Single Point Energy	-781.66322919	Eh
CPCM Dielectric	-0.06597444	Eh
Nuclear Repulsion	659.94151393	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.029489	0.411466	0.412602
F	-0.075468	1.055539	0.965894
F	2.005441	1.354585	0.104804
F	1.529454	-0.542394	1.291353
O	0.647679	-0.296771	-0.855681
H	0.211096	-1.241963	-0.746387
H	0.082984	0.257249	-1.521206
H	1.241317	3.465467	-2.826156
H	-1.361533	-0.176094	2.762529
H	-2.119602	-1.901341	1.681045
O	-0.698470	1.083543	-2.477196
H	-0.280751	1.976309	-2.399530
O	-0.384735	-2.551426	-0.650785
H	0.225875	-3.110521	-0.156736
H	-1.581029	1.184846	-2.102346
H	-1.201465	-2.490222	-0.081889
O	-1.287941	-1.105651	3.003110
H	-0.362674	-1.311372	2.832431
O	0.588827	3.417915	-2.119396
H	1.102688	3.170271	-1.342766
O	-2.514071	-2.321510	0.885906
H	-2.767038	-3.204342	1.172719

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393518
B1	F3	1.391652
B1	F4	1.389970
B1	O5	1.501972
O5	H6	1.046870
O5	H7	1.033800
H8	O19	0.963075
H9	O17	0.963001
H10	O21	0.982036
O11	H15	0.964202
O11	H12	0.988712
O13	H16	0.997214
O13	H14	0.964114
O17	H18	0.963105
O19	H20	0.963605
O21	H22	0.962105

Solvation input


CPCM Dielectric	-0.06608145Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72454918	Eh
Nuclear Repulsion	659.78448902	Eh
Electronic Energy	-1441.50903821	Eh
One Electron Energy	-2398.79749915	Eh
Two Electron Energy	957.28846095	Eh
Potential Energy	-1558.65650904	Eh
Kinetic Energy	776.93195986	Eh
Virial Ratio	2.00616861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94224	10.10736	-0.83488
y	-5.60202	4.76277	-0.83924
z	-5.58849	5.15997	-0.42852
μ [Debye]			3.20003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72454918	Eh
Dispersion correction	-0.00777114	Eh
Final Single Point Energy	-781.66324078	Eh
CPCM Dielectric	-0.06608145	Eh
Nuclear Repulsion	659.78448902	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF72_orca
B	1.029489	0.411466	0.412602
F	-0.075468	1.055539	0.965894
F	2.005441	1.354585	0.104804
F	1.529454	-0.542394	1.291353
O	0.647679	-0.296771	-0.855681
H	0.211096	-1.241963	-0.746387
H	0.082984	0.257249	-1.521206
H	1.241317	3.465467	-2.826156
H	-1.361533	-0.176094	2.762529
H	-2.119602	-1.901341	1.681045
O	-0.698470	1.083543	-2.477196
H	-0.280751	1.976309	-2.399530
O	-0.384735	-2.551426	-0.650785
H	0.225875	-3.110521	-0.156736
H	-1.581029	1.184846	-2.102346
H	-1.201465	-2.490222	-0.081889
O	-1.287941	-1.105651	3.003110
H	-0.362674	-1.311372	2.832431
O	0.588827	3.417915	-2.119396
H	1.102688	3.170271	-1.342766
O	-2.514071	-2.321510	0.885906
H	-2.767038	-3.204342	1.172719

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393518
B1	F3	1.391652
B1	F4	1.389970
B1	O5	1.501972
O5	H6	1.046870
O5	H7	1.033800
H8	O19	0.963075
H9	O17	0.963001
H10	O21	0.982036
O11	H15	0.964202
O11	H12	0.988712
O13	H16	0.997214
O13	H14	0.964114
O17	H18	0.963105
O19	H20	0.963605
O21	H22	0.962105

Solvation input


CPCM Dielectric	-0.06608186Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72457715	Eh
Nuclear Repulsion	659.78448902	Eh
Electronic Energy	-1441.50906618	Eh
One Electron Energy	-2398.79901355	Eh
Two Electron Energy	957.28994738	Eh
Potential Energy	-1558.65829210	Eh
Kinetic Energy	776.93371495	Eh
Virial Ratio	2.00616637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94224	10.10741	-0.83483
y	-5.60202	4.76284	-0.83918
z	-5.58849	5.15981	-0.42868
μ [Debye]			3.19997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72457715	Eh
Dispersion correction	-0.00777114	Eh
Final Single Point Energy	-781.66326875	Eh
CPCM Dielectric	-0.06608186	Eh
Nuclear Repulsion	659.78448902	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF72_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498147
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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