/7H2O/7H2O-BF3/water CONF25

Title:	/7H2O/7H2O-BF3/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496413
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF25_orca
O	0.576951	1.927564	0.011963
H	0.987113	1.706214	0.936274
H	1.069185	1.339814	-0.707444
H	2.254073	0.667068	2.097599
O	3.340594	-0.556130	1.698501
H	2.772642	-1.073786	1.094881
O	-1.855468	1.075947	0.072297
H	-0.388945	1.613540	0.031409
H	3.989572	-0.141291	1.120819
H	-2.262490	1.504163	0.833864
O	1.567153	1.363955	2.263370
H	0.865662	0.908527	2.743274
O	1.555902	-1.729824	-0.046354
H	0.665258	-1.573657	0.301706
H	1.558701	-2.640257	-0.360229
O	1.693770	0.480723	-1.686065
H	0.996254	0.385156	-2.377397
H	1.710358	-0.381398	-1.220469
O	-0.393743	0.243134	-3.405527
H	-0.975673	-0.161957	-2.747634
H	-0.718902	1.146311	-3.481664
B	-2.022675	-0.365266	0.105596
F	-1.869159	-0.861491	-1.206190
F	-1.035466	-0.983696	0.917469
F	-3.277439	-0.733934	0.591757

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	H8	1.015847
O1	H2	1.035171
O1	H3	1.051328
H4	O11	0.992467
O5	H6	0.977187
O5	H9	0.962798
O7	H10	0.963857
O7	B22	1.451262
O11	H12	0.964268
O13	H15	0.963023
O13	H14	0.968907
O16	H17	0.986712
O16	H18	0.979953
O19	H21	0.962940
O19	H20	0.967246
B22	F23	1.410882
B22	F24	1.419921
B22	F25	1.395242

Solvation input


CPCM Dielectric	-0.07554206Eh
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	-858.02717533	Eh
Nuclear Repulsion	801.85575746	Eh
Electronic Energy	-1659.88293279	Eh
One Electron Energy	-2786.38887532	Eh
Two Electron Energy	1126.50594253	Eh
Potential Energy	-1710.73407128	Eh
Kinetic Energy	852.70689595	Eh
Virial Ratio	2.00623928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24899	-18.26470	1.98428
y	6.03890	-5.70934	0.32956
z	-1.38814	1.66527	0.27713
μ [Debye]			5.16103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02717533	Eh
Dispersion correction	-0.01007096	Eh
Final Single Point Energy	-857.94955401	Eh
CPCM Dielectric	-0.07554206	Eh
Nuclear Repulsion	801.85575746	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF25_orca
O	0.575824	1.927052	0.011941
H	0.985587	1.705720	0.936643
H	1.067755	1.339227	-0.707563
H	2.253792	0.666582	2.097463
O	3.339404	-0.557101	1.699075
H	2.773098	-1.074190	1.093293
O	-1.859163	1.077745	0.074496
H	-0.390631	1.613669	0.030671
H	3.989730	-0.141655	1.123364
H	-2.261589	1.502736	0.840022
O	1.567035	1.363692	2.263334
H	0.865434	0.909101	2.743696
O	1.556895	-1.729628	-0.047190
H	0.667585	-1.570339	0.302989
H	1.556532	-2.640873	-0.358330
O	1.693388	0.480368	-1.685788
H	0.996608	0.382173	-2.377408
H	1.713373	-0.381987	-1.220575
O	-0.393008	0.240914	-3.405626
H	-0.978795	-0.158407	-2.747714
H	-0.715771	1.144449	-3.488243
B	-2.022651	-0.363922	0.104970
F	-1.872229	-0.856651	-1.208044
F	-1.030673	-0.981136	0.912042
F	-3.274293	-0.738105	0.594312

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	H8	1.016167
O1	H2	1.035359
O1	H3	1.051295
H4	O11	0.992527
O5	H6	0.977269
O5	H9	0.962789
O7	H10	0.963636
O7	B22	1.451227
O11	H12	0.964181
O13	H15	0.962900
O13	H14	0.968953
O16	H17	0.986652
O16	H18	0.980040
O19	H21	0.963004
O19	H20	0.967188
B22	F23	1.410466
B22	F24	1.419978
B22	F25	1.395018

Solvation input


CPCM Dielectric	-0.07550048Eh
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	-858.02723665	Eh
Nuclear Repulsion	801.96309121	Eh
Electronic Energy	-1659.99032785	Eh
One Electron Energy	-2786.60905819	Eh
Two Electron Energy	1126.61873033	Eh
Potential Energy	-1710.73630260	Eh
Kinetic Energy	852.70906595	Eh
Virial Ratio	2.00623679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24348	-18.25765	1.98583
y	6.03093	-5.70006	0.33088
z	-1.37713	1.65722	0.28009
μ [Debye]			5.16644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02723665	Eh
Dispersion correction	-0.01007177	Eh
Final Single Point Energy	-857.94955143	Eh
CPCM Dielectric	-0.07550048	Eh
Nuclear Repulsion	801.96309121	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF25_orca
O	0.575863	1.927113	0.012001
H	0.986968	1.705649	0.936130
H	1.066473	1.338834	-0.708107
H	2.254051	0.666406	2.097786
O	3.339915	-0.556723	1.699592
H	2.772054	-1.074774	1.095913
O	-1.859733	1.078284	0.076677
H	-0.390709	1.614600	0.032462
H	3.988975	-0.142333	1.121728
H	-2.260431	1.501626	0.844113
O	1.567535	1.363955	2.263147
H	0.865521	0.910124	2.743610
O	1.557301	-1.729168	-0.045346
H	0.667037	-1.569802	0.302627
H	1.557400	-2.640236	-0.357040
O	1.692586	0.479618	-1.685643
H	0.996270	0.383648	-2.378072
H	1.709731	-0.382913	-1.220711
O	-0.392629	0.240165	-3.407801
H	-0.977412	-0.159514	-2.749113
H	-0.715877	1.143516	-3.489711
B	-2.022379	-0.363514	0.104374
F	-1.871827	-0.853332	-1.209490
F	-1.029725	-0.982173	0.909880
F	-3.273721	-0.739625	0.592817

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	H8	1.016044
O1	H2	1.035407
O1	H3	1.051345
H4	O11	0.992584
O5	H6	0.977380
O5	H9	0.962769
O7	H10	0.963709
O7	B22	1.451207
O11	H12	0.964174
O13	H15	0.962911
O13	H14	0.969047
O16	H17	0.986673
O16	H18	0.980008
O19	H21	0.962934
O19	H20	0.967256
B22	F23	1.410257
B22	F24	1.420190
B22	F25	1.394953

Solvation input


CPCM Dielectric	-0.07554782Eh
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	-858.02723404	Eh
Nuclear Repulsion	801.97462774	Eh
Electronic Energy	-1660.00186178	Eh
One Electron Energy	-2786.62596844	Eh
Two Electron Energy	1126.62410666	Eh
Potential Energy	-1710.73530511	Eh
Kinetic Energy	852.70807107	Eh
Virial Ratio	2.00623796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23680	-18.25567	1.98113
y	6.02759	-5.69786	0.32973
z	-1.36571	1.64883	0.28312
μ [Debye]			5.15537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02723404	Eh
Dispersion correction	-0.010072	Eh
Final Single Point Energy	-857.94952161	Eh
CPCM Dielectric	-0.07554782	Eh
Nuclear Repulsion	801.97462774	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF25_orca
O	0.575685	1.927521	0.012217
H	0.986315	1.706424	0.936675
H	1.066551	1.338395	-0.707100
H	2.254467	0.666803	2.097032
O	3.339038	-0.557538	1.700070
H	2.772121	-1.074463	1.094482
O	-1.859877	1.078347	0.078076
H	-0.390760	1.615464	0.032747
H	3.989756	-0.142998	1.124131
H	-2.259113	1.500802	0.846929
O	1.567827	1.364169	2.262897
H	0.866171	0.910120	2.743703
O	1.556846	-1.728512	-0.045145
H	0.666818	-1.569236	0.303776
H	1.556955	-2.639870	-0.356138
O	1.691157	0.479907	-1.686140
H	0.994342	0.382284	-2.377827
H	1.710203	-0.382205	-1.220445
O	-0.392814	0.239138	-3.409772
H	-0.977902	-0.159087	-2.750362
H	-0.714867	1.142807	-3.492671
B	-2.022019	-0.363499	0.104040
F	-1.871677	-0.851612	-1.210425
F	-1.028915	-0.983163	0.908579
F	-3.273067	-0.740563	0.592492

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	H8	1.015784
O1	H2	1.035434
O1	H3	1.051397
H4	O11	0.992625
O5	H6	0.977417
O5	H9	0.962800
O7	H10	0.963843
O7	B22	1.451166
O11	H12	0.964187
O13	H15	0.962959
O13	H14	0.969157
O16	H17	0.986667
O16	H18	0.980037
O19	H21	0.962916
O19	H20	0.967333
B22	F23	1.410204
B22	F24	1.420395
B22	F25	1.394949

Solvation input


CPCM Dielectric	-0.07557758Eh
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	-858.02727105	Eh
Nuclear Repulsion	801.98555151	Eh
Electronic Energy	-1660.01282256	Eh
One Electron Energy	-2786.64937605	Eh
Two Electron Energy	1126.63655349	Eh
Potential Energy	-1710.73509489	Eh
Kinetic Energy	852.70782384	Eh
Virial Ratio	2.00623830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23654	-18.25089	1.98565
y	6.02850	-5.69752	0.33098
z	-1.35719	1.64569	0.28850
μ [Debye]			5.16904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02727105	Eh
Dispersion correction	-0.01007174	Eh
Final Single Point Energy	-857.94954112	Eh
CPCM Dielectric	-0.07557758	Eh
Nuclear Repulsion	801.98555151	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF25_orca
O	0.575685	1.927521	0.012217
H	0.986315	1.706424	0.936675
H	1.066551	1.338395	-0.707100
H	2.254467	0.666803	2.097032
O	3.339038	-0.557538	1.700070
H	2.772121	-1.074463	1.094482
O	-1.859877	1.078347	0.078076
H	-0.390760	1.615464	0.032747
H	3.989756	-0.142998	1.124131
H	-2.259113	1.500802	0.846929
O	1.567827	1.364169	2.262897
H	0.866171	0.910120	2.743703
O	1.556846	-1.728512	-0.045145
H	0.666818	-1.569236	0.303776
H	1.556955	-2.639870	-0.356138
O	1.691157	0.479907	-1.686140
H	0.994342	0.382284	-2.377827
H	1.710203	-0.382205	-1.220445
O	-0.392814	0.239138	-3.409772
H	-0.977902	-0.159087	-2.750362
H	-0.714867	1.142807	-3.492671
B	-2.022019	-0.363499	0.104040
F	-1.871677	-0.851612	-1.210425
F	-1.028915	-0.983163	0.908579
F	-3.273067	-0.740563	0.592492

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	H8	1.015784
O1	H2	1.035434
O1	H3	1.051397
H4	O11	0.992625
O5	H6	0.977417
O5	H9	0.962800
O7	H10	0.963843
O7	B22	1.451166
O11	H12	0.964187
O13	H15	0.962959
O13	H14	0.969157
O16	H17	0.986667
O16	H18	0.980037
O19	H21	0.962916
O19	H20	0.967333
B22	F23	1.410204
B22	F24	1.420395
B22	F25	1.394949

Solvation input


CPCM Dielectric	-0.07557030Eh
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	-858.02727214	Eh
Nuclear Repulsion	801.98555151	Eh
Electronic Energy	-1660.01282365	Eh
One Electron Energy	-2786.64911975	Eh
Two Electron Energy	1126.63629610	Eh
Potential Energy	-1710.73493822	Eh
Kinetic Energy	852.70766608	Eh
Virial Ratio	2.00623849

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23654	-18.25119	1.98535
y	6.02850	-5.69743	0.33106
z	-1.35719	1.64535	0.28815
μ [Debye]			5.16819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02727214	Eh
Dispersion correction	-0.01007174	Eh
Final Single Point Energy	-857.94954221	Eh
CPCM Dielectric	-0.0755703	Eh
Nuclear Repulsion	801.98555151	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