/9H2O/9Agua-BF3/acidity/water CONF74

Title:	/9H2O/9Agua-BF3/acidity/water CONF74_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497845
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF74_orca
B	-0.740828	-0.273128	-0.802866
F	-0.093370	0.375710	-1.901546
F	-1.735852	0.591695	-0.326172
F	-1.359398	-1.432804	-1.318319
O	0.174794	-0.573902	0.263667
H	0.900965	-1.188756	0.011113
H	0.569100	2.372421	-1.297418
H	3.111097	0.408410	-1.825175
H	1.746886	-2.900835	-0.995659
O	-1.839953	1.433426	2.873710
H	-1.682125	0.463003	2.846359
O	3.468610	1.740854	-0.756370
H	2.626186	2.247077	-0.778414
H	-2.357899	1.601992	2.080677
H	3.460875	1.317836	0.108234
O	2.830708	-0.340646	-2.399112
H	1.903518	-0.151746	-2.581074
O	1.022525	2.994965	-0.718187
H	0.828996	2.653663	0.184572
O	2.206880	-2.203842	-0.518367
H	2.516944	-1.587099	-1.220752
O	0.717890	1.753241	1.685524
H	-0.151375	1.797730	2.127283
H	0.681074	0.895507	1.219342
O	-3.427826	-2.199255	1.083326
H	-3.839151	-1.340649	0.941552
H	-2.896615	-2.333315	0.290431
O	-1.248604	-1.233997	2.596182
H	-2.044394	-1.616771	2.183237
H	-0.660854	-1.070213	1.834047

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	O5	1.437470
B1	F2	1.430836
B1	F3	1.401866
B1	F4	1.411796
O5	H6	0.984456
H7	O18	0.963672
H8	O16	0.984432
H9	O20	0.961874
O10	H14	0.962073
O10	H11	0.983554
O12	H15	0.962572
O12	H13	0.983070
O16	H17	0.963574
O18	H19	0.984334
O20	H21	0.984813
O22	H24	0.976928
O22	H23	0.976090
O25	H27	0.963763
O25	H26	0.962545
O28	H30	0.976281
O28	H29	0.974844

Solvation input


CPCM Dielectric	-0.12586627Eh
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	-1010.14384905	Eh
Nuclear Repulsion	1058.73391301	Eh
Electronic Energy	-2068.87776206	Eh
One Electron Energy	-3526.85349677	Eh
Two Electron Energy	1457.97573471	Eh
Potential Energy	-2014.09150655	Eh
Kinetic Energy	1003.94765749	Eh
Virial Ratio	2.00617183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.06846	-9.33005	-1.26160
y	1.48702	-2.76293	-1.27591
z	9.04492	-10.04129	-0.99638
μ [Debye]			5.21679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14384905	Eh
Dispersion correction	-0.01280749	Eh
Final Single Point Energy	-1010.05364422	Eh
CPCM Dielectric	-0.12586627	Eh
Nuclear Repulsion	1058.73391301	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF74_orca
B	-0.739076	-0.274571	-0.801377
F	-0.090928	0.373856	-1.900036
F	-1.734808	0.590746	-0.326746
F	-1.356150	-1.435169	-1.316743
O	0.175355	-0.574310	0.266525
H	0.900758	-1.189201	0.012507
H	0.570328	2.372852	-1.298073
H	3.110209	0.408761	-1.827675
H	1.747766	-2.903547	-0.994011
O	-1.838531	1.434362	2.875551
H	-1.682789	0.463854	2.845358
O	3.469541	1.740425	-0.757090
H	2.627623	2.247118	-0.780060
H	-2.359234	1.605766	2.084914
H	3.460072	1.316605	0.107002
O	2.828624	-0.340011	-2.401264
H	1.901540	-0.148666	-2.581567
O	1.023530	2.995769	-0.718969
H	0.829035	2.655768	0.183702
O	2.206986	-2.204067	-0.518736
H	2.514286	-1.588238	-1.223065
O	0.718782	1.755353	1.686862
H	-0.150403	1.800332	2.128366
H	0.680425	0.897749	1.220728
O	-3.425880	-2.202907	1.079173
H	-3.845736	-1.347607	0.940346
H	-2.894572	-2.327056	0.285133
O	-1.250880	-1.235129	2.598662
H	-2.046045	-1.615747	2.182345
H	-0.661028	-1.072521	1.838066

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	O5	1.437513
B1	F2	1.430945
B1	F3	1.401974
B1	F4	1.411868
O5	H6	0.984289
H7	O18	0.963732
H8	O16	0.984355
H9	O20	0.962311
O10	H14	0.962090
O10	H11	0.983389
O12	H15	0.962480
O12	H13	0.982899
O16	H17	0.963642
O18	H19	0.983994
O20	H21	0.984763
O22	H24	0.976850
O22	H23	0.975926
O25	H27	0.963432
O25	H26	0.962855
O28	H30	0.976152
O28	H29	0.974924

Solvation input


CPCM Dielectric	-0.12592632Eh
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	-1010.14395432	Eh
Nuclear Repulsion	1058.58513603	Eh
Electronic Energy	-2068.72909035	Eh
One Electron Energy	-3526.55985762	Eh
Two Electron Energy	1457.83076727	Eh
Potential Energy	-2014.09245839	Eh
Kinetic Energy	1003.94850407	Eh
Virial Ratio	2.00617108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.04098	-9.31819	-1.27721
y	1.50734	-2.77299	-1.26565
z	9.03384	-10.03311	-0.99927
μ [Debye]			5.22874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14395432	Eh
Dispersion correction	-0.01280133	Eh
Final Single Point Energy	-1010.05377508	Eh
CPCM Dielectric	-0.12592632	Eh
Nuclear Repulsion	1058.58513603	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF74_orca
B	-0.735223	-0.276619	-0.797250
F	-0.087363	0.371427	-1.896574
F	-1.731205	0.589457	-0.324408
F	-1.351061	-1.438312	-1.312060
O	0.178100	-0.574884	0.272057
H	0.901673	-1.190251	0.015128
H	0.571357	2.373852	-1.299609
H	3.106674	0.408951	-1.832206
H	1.746413	-2.905053	-0.998275
O	-1.840315	1.437630	2.879888
H	-1.682164	0.467641	2.850576
O	3.470024	1.740022	-0.760116
H	2.628933	2.247548	-0.781487
H	-2.359142	1.607907	2.087900
H	3.461470	1.315971	0.103793
O	2.825364	-0.339912	-2.405482
H	1.898168	-0.146665	-2.583963
O	1.024041	2.998191	-0.721572
H	0.830911	2.659661	0.181351
O	2.206311	-2.207259	-0.520516
H	2.514233	-1.589341	-1.222657
O	0.718778	1.760566	1.689310
H	-0.150103	1.804067	2.131157
H	0.681026	0.901909	1.225303
O	-3.427260	-2.206266	1.071701
H	-3.845034	-1.350433	0.929727
H	-2.894674	-2.329883	0.278598
O	-1.256679	-1.235473	2.602710
H	-2.049220	-1.618851	2.183566
H	-0.665232	-1.075030	1.843280

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	O5	1.437546
B1	F2	1.431153
B1	F3	1.402015
B1	F4	1.412026
O5	H6	0.983995
H7	O18	0.963768
H8	O16	0.984163
H9	O20	0.962640
O10	H14	0.961988
O10	H11	0.983234
O12	H15	0.962409
O12	H13	0.982585
O16	H17	0.963791
O18	H19	0.983449
O20	H21	0.984703
O22	H24	0.976739
O22	H23	0.975743
O25	H27	0.963297
O25	H26	0.962882
O28	H30	0.975851
O28	H29	0.975080

Solvation input


CPCM Dielectric	-0.12582151Eh
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	-1010.14383785	Eh
Nuclear Repulsion	1058.23715929	Eh
Electronic Energy	-2068.38099714	Eh
One Electron Energy	-3525.85579968	Eh
Two Electron Energy	1457.47480254	Eh
Potential Energy	-2014.08992399	Eh
Kinetic Energy	1003.94608614	Eh
Virial Ratio	2.00617339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.01343	-9.28296	-1.26954
y	1.52600	-2.78961	-1.26360
z	8.99955	-10.00295	-1.00340
μ [Debye]			5.21856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14383785	Eh
Dispersion correction	-0.01278944	Eh
Final Single Point Energy	-1010.05375926	Eh
CPCM Dielectric	-0.12582151	Eh
Nuclear Repulsion	1058.23715929	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF74_orca
B	-0.730072	-0.278367	-0.790391
F	-0.082387	0.370136	-1.889767
F	-1.726587	0.587468	-0.318388
F	-1.344196	-1.440908	-1.305675
O	0.182173	-0.575798	0.280031
H	0.904326	-1.191354	0.020287
H	0.572136	2.377301	-1.302874
H	3.103996	0.407173	-1.836430
H	1.745390	-2.908908	-0.997705
O	-1.838469	1.440576	2.885711
H	-1.687980	0.469676	2.855898
O	3.471665	1.739914	-0.764267
H	2.630652	2.247015	-0.787125
H	-2.361140	1.614680	2.097052
H	3.461455	1.315390	0.099412
O	2.822783	-0.339375	-2.412503
H	1.894610	-0.145775	-2.586328
O	1.025635	3.000872	-0.724688
H	0.831382	2.663513	0.177890
O	2.207023	-2.209223	-0.524507
H	2.510979	-1.593804	-1.230076
O	0.719966	1.767304	1.693464
H	-0.149504	1.810721	2.133913
H	0.682583	0.908531	1.230059
O	-3.425754	-2.212830	1.059364
H	-3.846919	-1.358596	0.917465
H	-2.892584	-2.331790	0.265560
O	-1.264050	-1.238452	2.608399
H	-2.056492	-1.618227	2.185811
H	-0.671818	-1.076300	1.850324

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	O5	1.437518
B1	F2	1.431321
B1	F3	1.401963
B1	F4	1.412150
O5	H6	0.983809
H7	O18	0.963743
H8	O16	0.984010
H9	O20	0.962591
O10	H14	0.962019
O10	H11	0.982946
O12	H15	0.962427
O12	H13	0.982332
O16	H17	0.963951
O18	H19	0.982951
O20	H21	0.984356
O22	H24	0.976541
O22	H23	0.975632
O25	H27	0.963611
O25	H26	0.962928
O28	H30	0.975556
O28	H29	0.975076

Solvation input


CPCM Dielectric	-0.12583888Eh
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	-1010.14373264	Eh
Nuclear Repulsion	1057.84215387	Eh
Electronic Energy	-2067.98588650	Eh
One Electron Energy	-3525.07287927	Eh
Two Electron Energy	1457.08699277	Eh
Potential Energy	-2014.09037100	Eh
Kinetic Energy	1003.94663837	Eh
Virial Ratio	2.00617273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.95047	-9.24620	-1.29573
y	1.54600	-2.79903	-1.25303
z	8.94170	-9.94834	-1.00664
μ [Debye]			5.24765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14373264	Eh
Dispersion correction	-0.01277335	Eh
Final Single Point Energy	-1010.05375614	Eh
CPCM Dielectric	-0.12583888	Eh
Nuclear Repulsion	1057.84215387	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF74_orca
B	-0.725096	-0.278877	-0.782394
F	-0.076104	0.369191	-1.881337
F	-1.722902	0.586306	-0.312395
F	-1.337249	-1.442086	-1.298720
O	0.186047	-0.576101	0.288949
H	0.907800	-1.192006	0.028649
H	0.572529	2.376708	-1.304548
H	3.103625	0.405306	-1.844533
H	1.742990	-2.911364	-1.000444
O	-1.838861	1.444764	2.892875
H	-1.691431	0.473876	2.861336
O	3.472127	1.738422	-0.769838
H	2.632946	2.248589	-0.790939
H	-2.363415	1.621568	2.106046
H	3.461486	1.312980	0.093451
O	2.818485	-0.341091	-2.418786
H	1.889882	-0.146207	-2.588856
O	1.026321	3.002847	-0.729525
H	0.832313	2.670184	0.174662
O	2.206473	-2.212461	-0.528678
H	2.508057	-1.596987	-1.234589
O	0.719210	1.774710	1.695647
H	-0.149304	1.816220	2.138373
H	0.685600	0.913491	1.237004
O	-3.423671	-2.221416	1.044001
H	-3.853376	-1.370621	0.906083
H	-2.883137	-2.328818	0.252860
O	-1.274832	-1.238495	2.612276
H	-2.063028	-1.619348	2.183479
H	-0.674688	-1.078727	1.859847

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	O5	1.437463
B1	F2	1.431383
B1	F3	1.401805
B1	F4	1.412225
O5	H6	0.983881
H7	O18	0.963654
H8	O16	0.983961
H9	O20	0.962208
O10	H14	0.962038
O10	H11	0.982524
O12	H15	0.962487
O12	H13	0.982314
O16	H17	0.963954
O18	H19	0.982781
O20	H21	0.983906
O22	H24	0.976310
O22	H23	0.975728
O25	H27	0.964166
O25	H26	0.963078
O28	H30	0.975627
O28	H29	0.974766

Solvation input


CPCM Dielectric	-0.12561485Eh
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	-1010.14371401	Eh
Nuclear Repulsion	1057.59895326	Eh
Electronic Energy	-2067.74266727	Eh
One Electron Energy	-3524.60109639	Eh
Two Electron Energy	1456.85842912	Eh
Potential Energy	-2014.08870144	Eh
Kinetic Energy	1003.94498743	Eh
Virial Ratio	2.00617437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.90802	-9.20152	-1.29350
y	1.55965	-2.80087	-1.24121
z	8.88752	-9.88578	-0.99826
μ [Debye]			5.21549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14371401	Eh
Dispersion correction	-0.01275984	Eh
Final Single Point Energy	-1010.05376324	Eh
CPCM Dielectric	-0.12561485	Eh
Nuclear Repulsion	1057.59895326	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF74_orca
B	-0.725096	-0.278877	-0.782394
F	-0.076104	0.369191	-1.881337
F	-1.722902	0.586306	-0.312395
F	-1.337249	-1.442086	-1.298720
O	0.186047	-0.576101	0.288949
H	0.907800	-1.192006	0.028649
H	0.572529	2.376708	-1.304548
H	3.103625	0.405306	-1.844533
H	1.742990	-2.911364	-1.000444
O	-1.838861	1.444764	2.892875
H	-1.691431	0.473876	2.861336
O	3.472127	1.738422	-0.769838
H	2.632946	2.248589	-0.790939
H	-2.363415	1.621568	2.106046
H	3.461486	1.312980	0.093451
O	2.818485	-0.341091	-2.418786
H	1.889882	-0.146207	-2.588856
O	1.026321	3.002847	-0.729525
H	0.832313	2.670184	0.174662
O	2.206473	-2.212461	-0.528678
H	2.508057	-1.596987	-1.234589
O	0.719210	1.774710	1.695647
H	-0.149304	1.816220	2.138373
H	0.685600	0.913491	1.237004
O	-3.423671	-2.221416	1.044001
H	-3.853376	-1.370621	0.906083
H	-2.883137	-2.328818	0.252860
O	-1.274832	-1.238495	2.612276
H	-2.063028	-1.619348	2.183479
H	-0.674688	-1.078727	1.859847

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	O5	1.437463
B1	F2	1.431383
B1	F3	1.401805
B1	F4	1.412225
O5	H6	0.983881
H7	O18	0.963654
H8	O16	0.983961
H9	O20	0.962208
O10	H14	0.962038
O10	H11	0.982524
O12	H15	0.962487
O12	H13	0.982314
O16	H17	0.963954
O18	H19	0.982781
O20	H21	0.983906
O22	H24	0.976310
O22	H23	0.975728
O25	H27	0.964166
O25	H26	0.963078
O28	H30	0.975627
O28	H29	0.974766

Solvation input


CPCM Dielectric	-0.12561377Eh
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	-1010.14370138	Eh
Nuclear Repulsion	1057.59895326	Eh
Electronic Energy	-2067.74265464	Eh
One Electron Energy	-3524.60038231	Eh
Two Electron Energy	1456.85772767	Eh
Potential Energy	-2014.08759835	Eh
Kinetic Energy	1003.94389697	Eh
Virial Ratio	2.00617545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.90802	-9.20134	-1.29332
y	1.55965	-2.80061	-1.24095
z	8.88752	-9.88572	-0.99820
μ [Debye]			5.21474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14370138	Eh
Dispersion correction	-0.01275984	Eh
Final Single Point Energy	-1010.05375061	Eh
CPCM Dielectric	-0.12561377	Eh
Nuclear Repulsion	1057.59895326	Eh

Report data

This HTML file

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