/7H2O/7H2O-BF3/water CONF23

Title:	/7H2O/7H2O-BF3/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496411
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.741127	1.555355	1.268440
H	1.374626	0.776347	1.547641
H	1.033343	1.798240	0.299934
H	1.689935	-1.113588	2.023099
O	-0.540427	1.923782	-2.788221
H	-1.185476	1.407281	-2.281506
O	-1.526894	0.417393	1.084304
H	-0.192835	1.151581	1.206171
H	-0.259301	1.332664	-3.495449
H	-2.286082	0.964481	1.310644
O	2.284370	-0.366267	1.780189
H	2.568054	-0.555788	0.865407
O	0.535384	-2.381729	2.340888
H	-0.052118	-2.033668	3.011358
H	0.004635	-2.381352	1.541737
O	1.542423	2.013092	-1.073168
H	2.037702	1.188926	-1.225909
H	0.785603	1.983850	-1.706510
O	2.685511	-0.599926	-0.984072
H	1.886255	-1.092269	-1.190788
H	3.389498	-1.060071	-1.448296
B	-1.740770	-0.418893	-0.086990
F	-2.667486	-1.437162	0.166967
F	-2.229805	0.333709	-1.191111
F	-0.507528	-0.982224	-0.443180

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	1.042174
O1	H3	1.040378
O1	H8	1.019410
H4	O11	0.985316
O5	H6	0.969341
O5	H9	0.963651
O7	H10	0.962757
O7	B22	1.455008
O11	H12	0.976330
O13	H15	0.959342
O13	H14	0.956993
O16	H17	0.973592
O16	H18	0.987296
O19	H21	0.960643
O19	H20	0.961220
B22	F23	1.400060
B22	F25	1.401820
B22	F24	1.422901

Solvation input


CPCM Dielectric	-0.07352689Eh
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	-858.02243615	Eh
Nuclear Repulsion	805.73145826	Eh
Electronic Energy	-1663.75389441	Eh
One Electron Energy	-2794.73464362	Eh
Two Electron Energy	1130.98074921	Eh
Potential Energy	-1710.74208873	Eh
Kinetic Energy	852.71965257	Eh
Virial Ratio	2.00621867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.48958	-15.71730	1.77228
y	4.54645	-5.36045	-0.81401
z	1.99386	-2.72388	-0.73001
μ [Debye]			5.29311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02243615	Eh
Dispersion correction	-0.00998568	Eh
Final Single Point Energy	-857.94739411	Eh
CPCM Dielectric	-0.07352689	Eh
Nuclear Repulsion	805.73145826	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.743576	1.557812	1.267601
H	1.377457	0.779460	1.548081
H	1.034089	1.800628	0.298081
H	1.689370	-1.119646	2.016988
O	-0.542905	1.926007	-2.785840
H	-1.178846	1.402841	-2.275693
O	-1.523164	0.410159	1.084831
H	-0.190810	1.151386	1.204550
H	-0.259256	1.335471	-3.491405
H	-2.282189	0.958152	1.311277
O	2.282068	-0.367868	1.783590
H	2.574980	-0.553807	0.870149
O	0.529253	-2.382694	2.347271
H	-0.065617	-2.013320	3.007668
H	0.012528	-2.374810	1.535061
O	1.545385	2.015231	-1.073954
H	2.032054	1.186167	-1.228876
H	0.786307	1.993056	-1.705997
O	2.676106	-0.603560	-0.982294
H	1.880012	-1.100723	-1.198229
H	3.387727	-1.055006	-1.447886
B	-1.739635	-0.423667	-0.086108
F	-2.664742	-1.443549	0.161170
F	-2.226917	0.333704	-1.185886
F	-0.507089	-0.987660	-0.442563

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	1.042260
O1	H3	1.040830
O1	H8	1.020899
H4	O11	0.985361
O5	H6	0.968697
O5	H9	0.962814
O7	H10	0.963168
O7	B22	1.453693
O11	H12	0.977111
O13	H15	0.962680
O13	H14	0.962513
O16	H17	0.973753
O16	H18	0.988013
O19	H21	0.962800
O19	H20	0.963102
B22	F23	1.398974
B22	F25	1.401541
B22	F24	1.421466

Solvation input


CPCM Dielectric	-0.07363654Eh
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	-858.02276763	Eh
Nuclear Repulsion	805.83412470	Eh
Electronic Energy	-1663.85689233	Eh
One Electron Energy	-2794.93730911	Eh
Two Electron Energy	1131.08041679	Eh
Potential Energy	-1710.72685765	Eh
Kinetic Energy	852.70409002	Eh
Virial Ratio	2.00623742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.48901	-15.69879	1.79022
y	4.60065	-5.37875	-0.77810
z	1.97032	-2.73228	-0.76196
μ [Debye]			5.32621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02276763	Eh
Dispersion correction	-0.00999151	Eh
Final Single Point Energy	-857.94759922	Eh
CPCM Dielectric	-0.07363654	Eh
Nuclear Repulsion	805.8341247	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.746843	1.559522	1.266720
H	1.378955	0.780179	1.547954
H	1.038166	1.804441	0.297404
H	1.687363	-1.114785	2.025310
O	-0.545947	1.929845	-2.780984
H	-1.173752	1.400207	-2.267683
O	-1.516652	0.400479	1.085952
H	-0.187325	1.150953	1.200526
H	-0.260022	1.340200	-3.485981
H	-2.275541	0.948890	1.312738
O	2.283146	-0.367491	1.786095
H	2.569532	-0.560626	0.871956
O	0.520531	-2.378736	2.350164
H	-0.082297	-1.988338	2.995557
H	0.019820	-2.366614	1.525936
O	1.547655	2.017557	-1.074874
H	2.028942	1.184916	-1.228915
H	0.787576	1.997010	-1.706029
O	2.665182	-0.607055	-0.983337
H	1.874261	-1.111373	-1.205834
H	3.383832	-1.048376	-1.449826
B	-1.735444	-0.430555	-0.085325
F	-2.658460	-1.451996	0.157810
F	-2.223189	0.330824	-1.180533
F	-0.503430	-0.995310	-0.443185

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	1.042129
O1	H3	1.041359
O1	H8	1.021753
H4	O11	0.985205
O5	H6	0.968573
O5	H9	0.962525
O7	H10	0.963379
O7	B22	1.452714
O11	H12	0.977225
O13	H15	0.964474
O13	H14	0.965580
O16	H17	0.973990
O16	H18	0.988180
O19	H21	0.963760
O19	H20	0.964053
B22	F23	1.398004
B22	F25	1.401738
B22	F24	1.420237

Solvation input


CPCM Dielectric	-0.07374384Eh
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	-858.02296866	Eh
Nuclear Repulsion	806.20602022	Eh
Electronic Energy	-1664.22898888	Eh
One Electron Energy	-2795.64886747	Eh
Two Electron Energy	1131.41987858	Eh
Potential Energy	-1710.71766334	Eh
Kinetic Energy	852.69469468	Eh
Virial Ratio	2.00624875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45806	-15.66332	1.79474
y	4.66978	-5.41522	-0.74543
z	1.95057	-2.73801	-0.78744
μ [Debye]			5.32981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02296866	Eh
Dispersion correction	-0.01000743	Eh
Final Single Point Energy	-857.94765799	Eh
CPCM Dielectric	-0.07374384	Eh
Nuclear Repulsion	806.20602022	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.750283	1.562093	1.265665
H	1.384048	0.784958	1.548475
H	1.039340	1.805850	0.294909
H	1.686574	-1.111794	2.030073
O	-0.548262	1.933593	-2.774028
H	-1.169743	1.398644	-2.258406
O	-1.507840	0.389177	1.087118
H	-0.181993	1.148387	1.201175
H	-0.261033	1.345431	-3.479783
H	-2.266846	0.937187	1.314703
O	2.283903	-0.366620	1.789178
H	2.566015	-0.562578	0.874258
O	0.506764	-2.368570	2.351591
H	-0.104065	-1.961673	2.980160
H	0.022317	-2.356400	1.517219
O	1.551240	2.018897	-1.075172
H	2.024186	1.181115	-1.229409
H	0.789787	2.003612	-1.704941
O	2.652868	-0.611736	-0.984681
H	1.867770	-1.122669	-1.213442
H	3.377473	-1.042099	-1.452486
B	-1.728641	-0.439319	-0.084997
F	-2.648767	-1.462890	0.156549
F	-2.219021	0.324616	-1.176089
F	-0.496615	-1.003435	-0.445989

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	1.041911
O1	H3	1.041796
O1	H8	1.021983
H4	O11	0.984945
O5	H6	0.968646
O5	H9	0.962562
O7	H10	0.963431
O7	B22	1.452244
O11	H12	0.977274
O13	H15	0.964890
O13	H14	0.966321
O16	H17	0.974344
O16	H18	0.988258
O19	H21	0.963902
O19	H20	0.964242
B22	F23	1.397381
B22	F25	1.402295
B22	F24	1.419349

Solvation input


CPCM Dielectric	-0.07361864Eh
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	-858.02314978	Eh
Nuclear Repulsion	806.81972471	Eh
Electronic Energy	-1664.84287449	Eh
One Electron Energy	-2796.84329595	Eh
Two Electron Energy	1132.00042146	Eh
Potential Energy	-1710.71394564	Eh
Kinetic Energy	852.69079587	Eh
Virial Ratio	2.00625356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40578	-15.61136	1.79442
y	4.75414	-5.46648	-0.71234
z	1.93221	-2.74764	-0.81543
μ [Debye]			5.32705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02314978	Eh
Dispersion correction	-0.01003036	Eh
Final Single Point Energy	-857.94769455	Eh
CPCM Dielectric	-0.07361864	Eh
Nuclear Repulsion	806.81972471	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.755687	1.566439	1.265495
H	1.389496	0.790960	1.550761
H	1.049004	1.812835	0.295844
H	1.684702	-1.102791	2.038640
O	-0.552239	1.939629	-2.760491
H	-1.166671	1.397577	-2.243640
O	-1.492078	0.371111	1.088409
H	-0.172775	1.145949	1.195687
H	-0.263912	1.355659	-3.469595
H	-2.251931	0.916688	1.318840
O	2.287316	-0.363870	1.792935
H	2.560064	-0.565635	0.876524
O	0.481898	-2.345803	2.350588
H	-0.140881	-1.921517	2.954090
H	0.020796	-2.340076	1.503577
O	1.556441	2.018032	-1.074891
H	2.018568	1.173545	-1.228477
H	0.791867	2.008014	-1.700891
O	2.634586	-0.618809	-0.988172
H	1.857552	-1.138524	-1.223062
H	3.365655	-1.034052	-1.458654
B	-1.716024	-0.454560	-0.085057
F	-2.629854	-1.482878	0.158051
F	-2.214259	0.310473	-1.170768
F	-0.483269	-1.014601	-0.454032

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	1.041373
O1	H3	1.042578
O1	H8	1.021629
H4	O11	0.984641
O5	H6	0.968753
O5	H9	0.962799
O7	H10	0.963395
O7	B22	1.452208
O11	H12	0.977195
O13	H15	0.964404
O13	H14	0.965447
O16	H17	0.974838
O16	H18	0.988205
O19	H21	0.963453
O19	H20	0.963877
B22	F23	1.397006
B22	F25	1.403379
B22	F24	1.418549

Solvation input


CPCM Dielectric	-0.07322720Eh
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	-858.02341556	Eh
Nuclear Repulsion	807.98405769	Eh
Electronic Energy	-1666.00747325	Eh
One Electron Energy	-2799.12625940	Eh
Two Electron Energy	1133.11878615	Eh
Potential Energy	-1710.71568528	Eh
Kinetic Energy	852.69226972	Eh
Virial Ratio	2.00625213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30489	-15.52047	1.78442
y	4.89614	-5.56169	-0.66555
z	1.91200	-2.76595	-0.85394
μ [Debye]			5.30520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02341556	Eh
Dispersion correction	-0.01007276	Eh
Final Single Point Energy	-857.94772334	Eh
CPCM Dielectric	-0.0732272	Eh
Nuclear Repulsion	807.98405769	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.758161	1.568358	1.265909
H	1.394235	0.795479	1.552068
H	1.047833	1.809588	0.293717
H	1.682023	-1.097976	2.039285
O	-0.552802	1.941120	-2.753812
H	-1.169801	1.399934	-2.239466
O	-1.486378	0.367951	1.086079
H	-0.168666	1.144923	1.201691
H	-0.266579	1.359603	-3.465943
H	-2.247485	0.910625	1.318805
O	2.289297	-0.363007	1.793263
H	2.559485	-0.565455	0.876564
O	0.471946	-2.335140	2.347694
H	-0.152284	-1.910510	2.945473
H	0.015424	-2.335404	1.499978
O	1.558939	2.016052	-1.073660
H	2.020377	1.171137	-1.226205
H	0.793749	2.005794	-1.698709
O	2.632251	-0.619744	-0.990349
H	1.854488	-1.138140	-1.222297
H	3.360648	-1.035442	-1.462467
B	-1.711063	-0.459890	-0.086418
F	-2.621156	-1.490658	0.162721
F	-2.215382	0.300832	-1.172735
F	-0.477524	-1.016229	-0.459446

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	1.041066
O1	H3	1.042717
O1	H8	1.020994
H4	O11	0.984626
O5	H6	0.968567
O5	H9	0.962921
O7	H10	0.963297
O7	B22	1.452774
O11	H12	0.976895
O13	H15	0.962826
O13	H14	0.962971
O16	H17	0.974719
O16	H18	0.988083
O19	H21	0.962425
O19	H20	0.963042
B22	F23	1.397434
B22	F25	1.403667
B22	F24	1.418845

Solvation input


CPCM Dielectric	-0.07298648Eh
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	-858.02345305	Eh
Nuclear Repulsion	808.43114127	Eh
Electronic Energy	-1666.45459432	Eh
One Electron Energy	-2800.00806994	Eh
Two Electron Energy	1133.55347562	Eh
Potential Energy	-1710.72959919	Eh
Kinetic Energy	852.70614614	Eh
Virial Ratio	2.00623580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25755	-15.49084	1.76671
y	4.94562	-5.60227	-0.65664
z	1.92040	-2.77714	-0.85673
μ [Debye]			5.26246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02345305	Eh
Dispersion correction	-0.01008903	Eh
Final Single Point Energy	-857.94773124	Eh
CPCM Dielectric	-0.07298648	Eh
Nuclear Repulsion	808.43114127	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF23_orca
O	0.758161	1.568358	1.265909
H	1.394235	0.795479	1.552068
H	1.047833	1.809588	0.293717
H	1.682023	-1.097976	2.039285
O	-0.552802	1.941120	-2.753812
H	-1.169801	1.399934	-2.239466
O	-1.486378	0.367951	1.086079
H	-0.168666	1.144923	1.201691
H	-0.266579	1.359603	-3.465943
H	-2.247485	0.910625	1.318805
O	2.289297	-0.363007	1.793263
H	2.559485	-0.565455	0.876564
O	0.471946	-2.335140	2.347694
H	-0.152284	-1.910510	2.945473
H	0.015424	-2.335404	1.499978
O	1.558939	2.016052	-1.073660
H	2.020377	1.171137	-1.226205
H	0.793749	2.005794	-1.698709
O	2.632251	-0.619744	-0.990349
H	1.854488	-1.138140	-1.222297
H	3.360648	-1.035442	-1.462467
B	-1.711063	-0.459890	-0.086418
F	-2.621156	-1.490658	0.162721
F	-2.215382	0.300832	-1.172735
F	-0.477524	-1.016229	-0.459446

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	1.041066
O1	H3	1.042717
O1	H8	1.020994
H4	O11	0.984626
O5	H6	0.968567
O5	H9	0.962921
O7	H10	0.963297
O7	B22	1.452774
O11	H12	0.976895
O13	H15	0.962826
O13	H14	0.962971
O16	H17	0.974719
O16	H18	0.988083
O19	H21	0.962425
O19	H20	0.963042
B22	F23	1.397434
B22	F25	1.403667
B22	F24	1.418845

Solvation input


CPCM Dielectric	-0.07298713Eh
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	-858.02338850	Eh
Nuclear Repulsion	808.43114127	Eh
Electronic Energy	-1666.45452977	Eh
One Electron Energy	-2800.00466800	Eh
Two Electron Energy	1133.55013823	Eh
Potential Energy	-1710.72546019	Eh
Kinetic Energy	852.70207168	Eh
Virial Ratio	2.00624053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25755	-15.49084	1.76671
y	4.94562	-5.60242	-0.65680
z	1.92040	-2.77719	-0.85679
μ [Debye]			5.26265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0233885	Eh
Dispersion correction	-0.01008903	Eh
Final Single Point Energy	-857.9476667	Eh
CPCM Dielectric	-0.07298713	Eh
Nuclear Repulsion	808.43114127	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