/6H2O/6Agua-BF3/basicity/water CONF37

Title:	/6H2O/6Agua-BF3/basicity/water CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498260
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.523907	0.724569	-0.603209
F	-0.525613	0.004425	-1.258590
F	0.119040	2.054373	-0.476917
F	0.736362	0.163549	0.651958
O	1.760477	0.621121	-1.368343
H	-1.989582	-0.071184	-0.409756
H	2.690678	-0.410559	-1.244557
H	2.588748	-3.372980	0.653322
H	-2.252324	2.903350	0.011898
H	-1.276355	-0.491070	2.599338
O	3.418991	-1.182578	-1.154361
H	4.283372	-0.760699	-1.027413
O	-2.795634	0.061222	0.141601
H	-2.973045	1.087015	0.132580
H	3.215520	-1.737063	-0.295294
H	-2.563618	-0.232675	1.113326
O	-3.145627	2.543936	0.097870
H	-3.584493	2.790315	-0.726337
O	2.912729	-2.501625	0.913373
H	2.160243	-2.070509	1.336489
O	-2.228580	-0.608272	2.489501
H	-2.382678	-1.550417	2.632666
H	1.668814	0.877531	-2.293964

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	F3	1.395796
B1	F4	1.391160
B1	O5	1.457819
B1	F2	1.431651
O5	H23	0.964843
H6	O13	0.985518
H7	O11	1.065171
H8	O19	0.965324
H9	O17	0.966726
H10	O21	0.965677
O11	H12	0.970182
O11	H15	1.042521
O13	H14	1.041061
O13	H16	1.041372
O17	H18	0.965724
O19	H20	0.964947
O21	H22	0.965339

Solvation input


CPCM Dielectric	-0.14782860Eh
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	-782.16296985	Eh
Nuclear Repulsion	660.95826580	Eh
Electronic Energy	-1443.12123564	Eh
One Electron Energy	-2387.31653077	Eh
Two Electron Energy	944.19529513	Eh
Potential Energy	-1559.38377575	Eh
Kinetic Energy	777.22080591	Eh
Virial Ratio	2.00635876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59973	2.23660	0.63687
y	-6.95406	4.65226	-2.30180
z	4.13627	-3.94544	0.19083
μ [Debye]			6.08988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16296985	Eh
Dispersion correction	-0.00757533	Eh
Final Single Point Energy	-782.10138281	Eh
CPCM Dielectric	-0.1478286	Eh
Nuclear Repulsion	660.9582658	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.525943	0.723601	-0.603047
F	-0.522818	0.001289	-1.256943
F	0.117115	2.052477	-0.474262
F	0.740009	0.163606	0.652162
O	1.762841	0.623827	-1.368861
H	-1.988093	-0.071676	-0.408360
H	2.689082	-0.410362	-1.242838
H	2.583367	-3.369807	0.659342
H	-2.252579	2.904941	0.009630
H	-1.274269	-0.493575	2.597911
O	3.415993	-1.183807	-1.155239
H	4.281798	-0.764887	-1.031694
O	-2.795511	0.061361	0.141355
H	-2.973743	1.086744	0.132622
H	3.212579	-1.739124	-0.296816
H	-2.562893	-0.230774	1.113237
O	-3.144357	2.545082	0.099750
H	-3.586497	2.785667	-0.723996
O	2.910419	-2.498720	0.915161
H	2.158834	-2.065085	1.337708
O	-2.226462	-0.608437	2.489665
H	-2.379065	-1.551978	2.622401
H	1.669683	0.881414	-2.293805

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	F3	1.396294
B1	F4	1.391031
B1	O5	1.458198
B1	F2	1.431508
O5	H23	0.964651
H6	O13	0.985804
H7	O11	1.065031
H8	O19	0.964986
H9	O17	0.965861
H10	O21	0.965185
O11	H12	0.969730
O11	H15	1.042422
O13	H14	1.040795
O13	H16	1.041157
O17	H18	0.965363
O19	H20	0.965124
O21	H22	0.964975

Solvation input


CPCM Dielectric	-0.14795623Eh
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	-782.16300884	Eh
Nuclear Repulsion	661.07351471	Eh
Electronic Energy	-1443.23652355	Eh
One Electron Energy	-2387.52957600	Eh
Two Electron Energy	944.29305245	Eh
Potential Energy	-1559.38880407	Eh
Kinetic Energy	777.22579522	Eh
Virial Ratio	2.00635235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61751	2.24571	0.62820
y	-6.94741	4.63972	-2.30769
z	4.11977	-3.94595	0.17382
μ [Debye]			6.09517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16300884	Eh
Dispersion correction	-0.00757905	Eh
Final Single Point Energy	-782.10140781	Eh
CPCM Dielectric	-0.14795623	Eh
Nuclear Repulsion	661.07351471	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.530762	0.722734	-0.600565
F	-0.515785	-0.002583	-1.253493
F	0.116370	2.050784	-0.469506
F	0.747668	0.164320	0.654688
O	1.767620	0.628584	-1.368307
H	-1.985592	-0.072277	-0.409117
H	2.683173	-0.414891	-1.249085
H	2.568377	-3.361353	0.670970
H	-2.254340	2.906295	0.009924
H	-1.266148	-0.498897	2.593495
O	3.408078	-1.189817	-1.156034
H	4.276858	-0.774144	-1.046467
O	-2.794407	0.060648	0.139056
H	-2.972816	1.085294	0.135338
H	3.208036	-1.735283	-0.290901
H	-2.558245	-0.230460	1.109736
O	-3.144799	2.546069	0.102553
H	-3.589202	2.778644	-0.721887
O	2.901076	-2.491331	0.922405
H	2.150445	-2.053479	1.342693
O	-2.218597	-0.610670	2.487221
H	-2.368235	-1.556799	2.603664
H	1.671219	0.890377	-2.291616

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	F3	1.397360
B1	F4	1.390875
B1	O5	1.458804
B1	F2	1.430965
O5	H23	0.964535
H6	O13	0.986075
H7	O11	1.065202
H8	O19	0.964804
H9	O17	0.965018
H10	O21	0.964856
O11	H12	0.969313
O11	H15	1.042116
O13	H14	1.040069
O13	H16	1.040546
O17	H18	0.965032
O19	H20	0.965300
O21	H22	0.964941

Solvation input


CPCM Dielectric	-0.14817512Eh
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	-782.16308731	Eh
Nuclear Repulsion	661.35336632	Eh
Electronic Energy	-1443.51645363	Eh
One Electron Energy	-2388.05260864	Eh
Two Electron Energy	944.53615500	Eh
Potential Energy	-1559.39002838	Eh
Kinetic Energy	777.22694106	Eh
Virial Ratio	2.00635097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65972	2.27193	0.61221
y	-6.93912	4.62800	-2.31112
z	4.07609	-3.94012	0.13597
μ [Debye]			6.08684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16308731	Eh
Dispersion correction	-0.00758778	Eh
Final Single Point Energy	-782.1014516	Eh
CPCM Dielectric	-0.14817512	Eh
Nuclear Repulsion	661.35336632	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.536058	0.725504	-0.596709
F	-0.504811	-0.007210	-1.248720
F	0.113124	2.051931	-0.467682
F	0.757196	0.171418	0.659644
O	1.773838	0.638707	-1.364599
H	-1.979935	-0.073706	-0.410248
H	2.676989	-0.414522	-1.246593
H	2.546823	-3.349104	0.693994
H	-2.256738	2.907128	0.008778
H	-1.252799	-0.505864	2.585342
O	3.392531	-1.199643	-1.161326
H	4.269102	-0.796791	-1.065242
O	-2.790591	0.058851	0.135212
H	-2.970090	1.082368	0.133961
H	3.192863	-1.742251	-0.294718
H	-2.552839	-0.229835	1.105470
O	-3.146267	2.545916	0.107019
H	-3.595823	2.772295	-0.716376
O	2.889343	-2.478877	0.932857
H	2.143737	-2.030919	1.351902
O	-2.205812	-0.618167	2.482482
H	-2.348840	-1.568466	2.576840
H	1.674697	0.903002	-2.287057

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	F3	1.398188
B1	F4	1.390804
B1	O5	1.459208
B1	F2	1.430174
O5	H23	0.964681
H6	O13	0.986033
H7	O11	1.065686
H8	O19	0.965231
H9	O17	0.965084
H10	O21	0.965104
O11	H12	0.969484
O11	H15	1.041777
O13	H14	1.039138
O13	H16	1.039840
O17	H18	0.965053
O19	H20	0.965502
O21	H22	0.965623

Solvation input


CPCM Dielectric	-0.14849862Eh
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	-782.16321523	Eh
Nuclear Repulsion	661.77488810	Eh
Electronic Energy	-1443.93810333	Eh
One Electron Energy	-2388.85526467	Eh
Two Electron Energy	944.91716134	Eh
Potential Energy	-1559.38718655	Eh
Kinetic Energy	777.22397133	Eh
Virial Ratio	2.00635498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70871	2.30242	0.59371
y	-6.96062	4.63408	-2.32654
z	4.02748	-3.93146	0.09602
μ [Debye]			6.10799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16321523	Eh
Dispersion correction	-0.00760066	Eh
Final Single Point Energy	-782.10148403	Eh
CPCM Dielectric	-0.14849862	Eh
Nuclear Repulsion	661.7748881	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.537823	0.728675	-0.594621
F	-0.500706	-0.006869	-1.246679
F	0.112024	2.054081	-0.468114
F	0.758958	0.176606	0.662658
O	1.776646	0.642859	-1.360902
H	-1.977828	-0.073424	-0.412596
H	2.674496	-0.415188	-1.247603
H	2.536350	-3.344274	0.702066
H	-2.258095	2.906809	0.006918
H	-1.247818	-0.507806	2.582120
O	3.384989	-1.205636	-1.164009
H	4.265231	-0.808394	-1.076251
O	-2.787758	0.057766	0.133971
H	-2.968540	1.080916	0.132632
H	3.188198	-1.741821	-0.292820
H	-2.548856	-0.231320	1.103643
O	-3.147316	2.544667	0.107844
H	-3.599188	2.771976	-0.714110
O	2.883743	-2.474913	0.937339
H	2.141811	-2.021076	1.356489
O	-2.200546	-0.624120	2.479690
H	-2.339683	-1.575169	2.569703
H	1.677932	0.907417	-2.283384

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	F3	1.397859
B1	F4	1.390838
B1	O5	1.459189
B1	F2	1.429947
O5	H23	0.964732
H6	O13	0.985867
H7	O11	1.066113
H8	O19	0.965310
H9	O17	0.965426
H10	O21	0.965252
O11	H12	0.969705
O11	H15	1.041725
O13	H14	1.038999
O13	H16	1.039668
O17	H18	0.965125
O19	H20	0.965462
O21	H22	0.965378

Solvation input


CPCM Dielectric	-0.14852859Eh
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	-782.16326875	Eh
Nuclear Repulsion	661.96681294	Eh
Electronic Energy	-1444.13008169	Eh
One Electron Energy	-2389.22593736	Eh
Two Electron Energy	945.09585567	Eh
Potential Energy	-1559.38481840	Eh
Kinetic Energy	777.22154965	Eh
Virial Ratio	2.00635819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72012	2.31243	0.59231
y	-6.97843	4.65486	-2.32357
z	4.00617	-3.92591	0.08026
μ [Debye]			6.09832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16326875	Eh
Dispersion correction	-0.00760504	Eh
Final Single Point Energy	-782.10150428	Eh
CPCM Dielectric	-0.14852859	Eh
Nuclear Repulsion	661.96681294	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.540038	0.735735	-0.591062
F	-0.496202	-0.001303	-1.244810
F	0.112950	2.059731	-0.468355
F	0.758621	0.185093	0.667540
O	1.780804	0.648444	-1.353678
H	-1.973376	-0.071191	-0.415861
H	2.669921	-0.418221	-1.253526
H	2.525589	-3.337023	0.715731
H	-2.261451	2.905514	0.004586
H	-1.239527	-0.512240	2.576527
O	3.373810	-1.215406	-1.170431
H	4.256789	-0.824899	-1.085373
O	-2.782079	0.056272	0.133012
H	-2.965431	1.079191	0.132129
H	3.176611	-1.745381	-0.295784
H	-2.543196	-0.236633	1.101520
O	-3.150336	2.541360	0.105823
H	-3.602162	2.772947	-0.715133
O	2.875915	-2.467016	0.943533
H	2.138749	-2.006073	1.362684
O	-2.191592	-0.635336	2.474393
H	-2.327151	-1.585773	2.566403
H	1.684744	0.913966	-2.276254

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	F3	1.396577
B1	F4	1.391066
B1	O5	1.459008
B1	F2	1.429827
O5	H23	0.964819
H6	O13	0.985652
H7	O11	1.066709
H8	O19	0.965160
H9	O17	0.965906
H10	O21	0.965408
O11	H12	0.969217
O11	H15	1.041522
O13	H14	1.039222
O13	H16	1.039647
O17	H18	0.965271
O19	H20	0.965179
O21	H22	0.964455

Solvation input


CPCM Dielectric	-0.14845127Eh
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	-782.16332571	Eh
Nuclear Repulsion	662.29150524	Eh
Electronic Energy	-1444.45483095	Eh
One Electron Energy	-2389.86319235	Eh
Two Electron Energy	945.40836140	Eh
Potential Energy	-1559.39057253	Eh
Kinetic Energy	777.22724681	Eh
Virial Ratio	2.00635088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73344	2.32315	0.58971
y	-7.02760	4.70382	-2.32378
z	3.98229	-3.91122	0.07107
μ [Debye]			6.09648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16332571	Eh
Dispersion correction	-0.00761136	Eh
Final Single Point Energy	-782.10151916	Eh
CPCM Dielectric	-0.14845127	Eh
Nuclear Repulsion	662.29150524	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF37_orca
B	0.540038	0.735735	-0.591062
F	-0.496202	-0.001303	-1.244810
F	0.112950	2.059731	-0.468355
F	0.758621	0.185093	0.667540
O	1.780804	0.648444	-1.353678
H	-1.973376	-0.071191	-0.415861
H	2.669921	-0.418221	-1.253526
H	2.525589	-3.337023	0.715731
H	-2.261451	2.905514	0.004586
H	-1.239527	-0.512240	2.576527
O	3.373810	-1.215406	-1.170431
H	4.256789	-0.824899	-1.085373
O	-2.782079	0.056272	0.133012
H	-2.965431	1.079191	0.132129
H	3.176611	-1.745381	-0.295784
H	-2.543196	-0.236633	1.101520
O	-3.150336	2.541360	0.105823
H	-3.602162	2.772947	-0.715133
O	2.875915	-2.467016	0.943533
H	2.138749	-2.006073	1.362684
O	-2.191592	-0.635336	2.474393
H	-2.327151	-1.585773	2.566403
H	1.684744	0.913966	-2.276254

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	F3	1.396577
B1	F4	1.391066
B1	O5	1.459008
B1	F2	1.429827
O5	H23	0.964819
H6	O13	0.985652
H7	O11	1.066709
H8	O19	0.965160
H9	O17	0.965906
H10	O21	0.965408
O11	H12	0.969217
O11	H15	1.041522
O13	H14	1.039222
O13	H16	1.039647
O17	H18	0.965271
O19	H20	0.965179
O21	H22	0.964455

Solvation input


CPCM Dielectric	-0.14845128Eh
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	-782.16331177	Eh
Nuclear Repulsion	662.29150524	Eh
Electronic Energy	-1444.45481700	Eh
One Electron Energy	-2389.86258791	Eh
Two Electron Energy	945.40777091	Eh
Potential Energy	-1559.38967528	Eh
Kinetic Energy	777.22636352	Eh
Virial Ratio	2.00635201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73344	2.32311	0.58967
y	-7.02760	4.70403	-2.32357
z	3.98229	-3.91123	0.07106
μ [Debye]			6.09595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16331177	Eh
Dispersion correction	-0.00761136	Eh
Final Single Point Energy	-782.10150522	Eh
CPCM Dielectric	-0.14845128	Eh
Nuclear Repulsion	662.29150524	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