/21H2O/21-agua-BF3/acidity/water CONF54

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF54_orca
B	-2.019245	-1.516092	0.355229
F	-1.578120	-2.620906	-0.415341
F	-2.828127	-0.701870	-0.477638
F	-2.845608	-2.042561	1.376995
O	-0.950890	-0.717902	0.870742
H	-0.417837	-1.175311	1.553684
H	1.509295	1.866287	-3.047463
H	1.722326	0.787697	3.488972
H	3.088940	0.614589	1.580552
O	-2.284139	0.351460	-3.203437
H	-2.465808	-0.109610	-2.375470
O	2.141378	-2.366961	-1.504824
H	1.457704	-2.739694	-2.107183
H	-2.014711	1.253253	-2.922262
H	1.739389	-1.519057	-1.204157
O	2.387551	0.134242	3.169440
H	3.006841	0.013289	3.896459
O	1.156042	2.262184	-2.215123
H	1.077138	1.478564	-1.625573
O	3.358986	0.731593	0.648855
H	3.279474	1.686221	0.463700
O	-1.660854	-1.909184	4.127776
H	-2.264031	-2.083777	3.396549
H	-0.781127	-2.003446	3.713716
O	-1.908196	0.863222	4.069394
H	-2.419760	1.076125	3.259403
H	-1.827976	-0.112946	4.086528
O	2.072532	0.837610	-4.329761
H	1.286767	0.259807	-4.380484
H	2.736078	0.303347	-3.849577
O	1.441865	-3.769831	0.776867
H	1.755028	-3.278699	-0.012740
H	0.551585	-4.045546	0.536095
O	-3.428013	1.560593	1.874775
H	-3.574458	0.793766	1.314890
H	-2.948779	2.200511	1.299139
O	-2.095436	3.384529	0.387463
H	-1.206980	3.280549	0.781374
H	-1.963546	3.146687	-0.548859
O	1.133918	0.009280	-0.696462
H	1.900284	0.243712	-0.118386
H	0.367929	-0.195410	-0.112954
O	-1.462155	2.777805	-2.295379
H	-1.638341	3.516606	-2.886598
H	-0.479146	2.651348	-2.309574
O	3.934766	-0.684994	-2.869286
H	3.359163	-1.364740	-2.467418
H	4.109620	-0.078219	-2.141867
O	2.820764	3.407715	-0.126665
H	2.076372	3.421265	0.498297
H	2.398029	3.114077	-0.951738
O	0.475846	1.892183	3.862258
H	0.608935	2.485603	4.608441
H	-0.438567	1.495792	3.969458
O	-0.193334	-0.812680	-4.350728
H	-0.967870	-0.363506	-3.920105
H	-0.467807	-0.973737	-5.259414
O	0.700245	-1.988618	2.712757
H	1.057382	-2.625010	2.054230
H	1.379082	-1.299153	2.860491
O	0.036348	-3.193385	-3.030606
H	-0.600071	-3.109405	-2.311983
H	-0.064749	-2.359611	-3.539420
O	0.439000	2.848832	1.356436
H	0.460601	2.600378	2.309956
H	0.485414	2.001197	0.900924

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.415645
B1	O5	1.429770
B1	F3	1.418067
B1	F2	1.417386
O5	H6	0.979683
H7	O18	0.987072
H8	O16	0.985712
H9	O20	0.977074
O10	H14	0.982284
O10	H11	0.964945
O12	H15	0.985361
O12	H13	0.984468
O16	H17	0.962656
O18	H19	0.983796
O20	H21	0.975663
O22	H24	0.976858
O22	H23	0.963845
O25	H27	0.979608
O25	H26	0.981382
O28	H29	0.976655
O28	H30	0.977909
O31	H32	0.981204
O31	H33	0.962595
O34	H36	0.985148
O34	H35	0.960698
O37	H38	0.977411
O37	H39	0.975019
O40	H41	0.988153
O40	H42	0.984438
O43	H44	0.962501
O43	H45	0.991211
O46	H48	0.963270
O46	H47	0.977175
O49	H51	0.972458
O49	H50	0.972050
O52	H53	0.962626
O52	H54	1.002382
O55	H57	0.962801
O55	H56	0.993529
O58	H60	0.978778
O58	H59	0.982954
O61	H63	0.981983
O61	H62	0.963587
O64	H65	0.985594
O64	H66	0.963395

Solvation input


CPCM Dielectric	-0.18207297Eh
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	-1925.65330306	Eh
Nuclear Repulsion	3367.60021961	Eh
Electronic Energy	-5293.25352267	Eh
One Electron Energy	-9408.11937563	Eh
Two Electron Energy	4114.86585296	Eh
Potential Energy	-3839.23319693	Eh
Kinetic Energy	1913.57989387	Eh
Virial Ratio	2.00630933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	23.48632	-21.82973	1.65659
y	17.76879	-16.00139	1.76740
z	-2.09575	2.59315	0.49739
μ [Debye]			6.28570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.65330306	Eh
Dispersion correction	-0.03399659	Eh
Final Single Point Energy	-1925.45154497	Eh
CPCM Dielectric	-0.18207297	Eh
Nuclear Repulsion	3367.60021961	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF54_orca
B	-2.017591	-1.516137	0.356665
F	-1.574736	-2.618553	-0.416685
F	-2.829956	-0.702363	-0.473566
F	-2.842053	-2.046688	1.378140
O	-0.950240	-0.716671	0.872553
H	-0.415599	-1.175161	1.553931
H	1.509906	1.865841	-3.047064
H	1.721519	0.788636	3.488978
H	3.086048	0.616150	1.580286
O	-2.284269	0.352123	-3.201666
H	-2.465627	-0.109074	-2.373697
O	2.140853	-2.368193	-1.503902
H	1.458746	-2.737668	-2.110062
H	-2.014991	1.253794	-2.920289
H	1.740712	-1.518820	-1.204515
O	2.386395	0.134433	3.169805
H	3.005601	0.014110	3.896923
O	1.155781	2.261321	-2.214928
H	1.079234	1.478099	-1.624570
O	3.360502	0.730417	0.649653
H	3.280453	1.684439	0.461191
O	-1.660631	-1.908894	4.128321
H	-2.262750	-2.086832	3.396703
H	-0.780080	-2.003032	3.715563
O	-1.910122	0.862959	4.066338
H	-2.418950	1.074870	3.254389
H	-1.830572	-0.113179	4.085687
O	2.071259	0.837895	-4.331475
H	1.285608	0.259854	-4.379607
H	2.736136	0.304447	-3.851774
O	1.441571	-3.770138	0.777320
H	1.753423	-3.276904	-0.011475
H	0.551531	-4.046641	0.536670
O	-3.428807	1.559475	1.871470
H	-3.569982	0.793978	1.307713
H	-2.947416	2.202872	1.300170
O	-2.094056	3.387693	0.388276
H	-1.205300	3.282814	0.781131
H	-1.962909	3.151753	-0.548757
O	1.134501	0.009231	-0.696390
H	1.902142	0.242618	-0.119247
H	0.369238	-0.194991	-0.111560
O	-1.462006	2.778605	-2.293895
H	-1.637935	3.515674	-2.887563
H	-0.479469	2.648844	-2.311564
O	3.932347	-0.684505	-2.869992
H	3.357840	-1.363469	-2.465727
H	4.110277	-0.078301	-2.143875
O	2.821006	3.404935	-0.125615
H	2.077027	3.418072	0.499389
H	2.397045	3.115699	-0.951529
O	0.473967	1.892375	3.862026
H	0.605035	2.485253	4.608927
H	-0.438963	1.491931	3.968290
O	-0.194211	-0.812544	-4.349889
H	-0.968335	-0.362489	-3.919272
H	-0.469171	-0.973745	-5.258459
O	0.700599	-1.988934	2.712809
H	1.057540	-2.625250	2.053892
H	1.379055	-1.298841	2.860045
O	0.035819	-3.193112	-3.030682
H	-0.598725	-3.111886	-2.309905
H	-0.069130	-2.358540	-3.537422
O	0.439617	2.848879	1.356282
H	0.459647	2.601142	2.310075
H	0.483597	2.000386	0.900402

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.415851
B1	O5	1.429869
B1	F3	1.418255
B1	F2	1.417573
O5	H6	0.979964
H7	O18	0.987046
H8	O16	0.985857
H9	O20	0.976965
O10	H14	0.982189
O10	H11	0.964949
O12	H15	0.985485
O12	H13	0.984485
O16	H17	0.962598
O18	H19	0.983778
O20	H21	0.975748
O22	H24	0.977037
O22	H23	0.964092
O25	H27	0.979565
O25	H26	0.981363
O28	H29	0.976573
O28	H30	0.978132
O31	H32	0.981188
O31	H33	0.962568
O34	H36	0.985942
O34	H35	0.961113
O37	H38	0.977355
O37	H39	0.975140
O40	H41	0.988350
O40	H42	0.984561
O43	H44	0.962634
O43	H45	0.991226
O46	H48	0.962491
O46	H47	0.976975
O49	H51	0.972386
O49	H50	0.971755
O52	H53	0.962572
O52	H54	1.002541
O55	H57	0.962854
O55	H56	0.993604
O58	H60	0.978882
O58	H59	0.983095
O61	H63	0.981993
O61	H62	0.963724
O64	H65	0.985645
O64	H66	0.964210

Solvation input


CPCM Dielectric	-0.18212298Eh
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	-1925.65339113	Eh
Nuclear Repulsion	3367.87271819	Eh
Electronic Energy	-5293.52610931	Eh
One Electron Energy	-9408.65447287	Eh
Two Electron Energy	4115.12836356	Eh
Potential Energy	-3839.22696871	Eh
Kinetic Energy	1913.57357758	Eh
Virial Ratio	2.00631270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	23.47888	-21.81276	1.66612
y	17.77709	-16.00486	1.77223
z	-2.11609	2.60280	0.48671
μ [Debye]			6.30532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.65339113	Eh
Dispersion correction	-0.03400553	Eh
Final Single Point Energy	-1925.45154965	Eh
CPCM Dielectric	-0.18212298	Eh
Nuclear Repulsion	3367.87271819	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF54_orca
B	-2.017591	-1.516137	0.356665
F	-1.574736	-2.618553	-0.416685
F	-2.829956	-0.702363	-0.473566
F	-2.842053	-2.046688	1.378140
O	-0.950240	-0.716671	0.872553
H	-0.415599	-1.175161	1.553931
H	1.509906	1.865841	-3.047064
H	1.721519	0.788636	3.488978
H	3.086048	0.616150	1.580286
O	-2.284269	0.352123	-3.201666
H	-2.465627	-0.109074	-2.373697
O	2.140853	-2.368193	-1.503902
H	1.458746	-2.737668	-2.110062
H	-2.014991	1.253794	-2.920289
H	1.740712	-1.518820	-1.204515
O	2.386395	0.134433	3.169805
H	3.005601	0.014110	3.896923
O	1.155781	2.261321	-2.214928
H	1.079234	1.478099	-1.624570
O	3.360502	0.730417	0.649653
H	3.280453	1.684439	0.461191
O	-1.660631	-1.908894	4.128321
H	-2.262750	-2.086832	3.396703
H	-0.780080	-2.003032	3.715563
O	-1.910122	0.862959	4.066338
H	-2.418950	1.074870	3.254389
H	-1.830572	-0.113179	4.085687
O	2.071259	0.837895	-4.331475
H	1.285608	0.259854	-4.379607
H	2.736136	0.304447	-3.851774
O	1.441571	-3.770138	0.777320
H	1.753423	-3.276904	-0.011475
H	0.551531	-4.046641	0.536670
O	-3.428807	1.559475	1.871470
H	-3.569982	0.793978	1.307713
H	-2.947416	2.202872	1.300170
O	-2.094056	3.387693	0.388276
H	-1.205300	3.282814	0.781131
H	-1.962909	3.151753	-0.548757
O	1.134501	0.009231	-0.696390
H	1.902142	0.242618	-0.119247
H	0.369238	-0.194991	-0.111560
O	-1.462006	2.778605	-2.293895
H	-1.637935	3.515674	-2.887563
H	-0.479469	2.648844	-2.311564
O	3.932347	-0.684505	-2.869992
H	3.357840	-1.363469	-2.465727
H	4.110277	-0.078301	-2.143875
O	2.821006	3.404935	-0.125615
H	2.077027	3.418072	0.499389
H	2.397045	3.115699	-0.951529
O	0.473967	1.892375	3.862026
H	0.605035	2.485253	4.608927
H	-0.438963	1.491931	3.968290
O	-0.194211	-0.812544	-4.349889
H	-0.968335	-0.362489	-3.919272
H	-0.469171	-0.973745	-5.258459
O	0.700599	-1.988934	2.712809
H	1.057540	-2.625250	2.053892
H	1.379055	-1.298841	2.860045
O	0.035819	-3.193112	-3.030682
H	-0.598725	-3.111886	-2.309905
H	-0.069130	-2.358540	-3.537422
O	0.439617	2.848879	1.356282
H	0.459647	2.601142	2.310075
H	0.483597	2.000386	0.900402

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.415851
B1	O5	1.429869
B1	F3	1.418255
B1	F2	1.417573
O5	H6	0.979964
H7	O18	0.987046
H8	O16	0.985857
H9	O20	0.976965
O10	H14	0.982189
O10	H11	0.964949
O12	H15	0.985485
O12	H13	0.984485
O16	H17	0.962598
O18	H19	0.983778
O20	H21	0.975748
O22	H24	0.977037
O22	H23	0.964092
O25	H27	0.979565
O25	H26	0.981363
O28	H29	0.976573
O28	H30	0.978132
O31	H32	0.981188
O31	H33	0.962568
O34	H36	0.985942
O34	H35	0.961113
O37	H38	0.977355
O37	H39	0.975140
O40	H41	0.988350
O40	H42	0.984561
O43	H44	0.962634
O43	H45	0.991226
O46	H48	0.962491
O46	H47	0.976975
O49	H51	0.972386
O49	H50	0.971755
O52	H53	0.962572
O52	H54	1.002541
O55	H57	0.962854
O55	H56	0.993604
O58	H60	0.978882
O58	H59	0.983095
O61	H63	0.981993
O61	H62	0.963724
O64	H65	0.985645
O64	H66	0.964210

Solvation input


CPCM Dielectric	-0.18212313Eh
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	-1925.65341014	Eh
Nuclear Repulsion	3367.87271819	Eh
Electronic Energy	-5293.52612832	Eh
One Electron Energy	-9408.65580990	Eh
Two Electron Energy	4115.12968158	Eh
Potential Energy	-3839.22829430	Eh
Kinetic Energy	1913.57488416	Eh
Virial Ratio	2.00631202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	23.47888	-21.81262	1.66626
y	17.77709	-16.00474	1.77234
z	-2.11609	2.60290	0.48681
μ [Debye]			6.30582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.65341014	Eh
Dispersion correction	-0.03400553	Eh
Final Single Point Energy	-1925.45156866	Eh
CPCM Dielectric	-0.18212313	Eh
Nuclear Repulsion	3367.87271819	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495675
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H41BF3O21
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