/7H2O/7H2O-BF3/water CONF178

Title:	/7H2O/7H2O-BF3/water CONF178_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496399
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 CONF178_orca
O	0.316477	2.003653	1.147853
H	0.568992	1.240300	1.791173
H	1.074711	2.092440	0.432747
H	0.121455	-0.104500	3.204683
O	1.479198	0.282763	-2.284029
H	2.022697	-0.480767	-1.987693
O	-1.787956	1.247111	-0.103698
H	-0.528011	1.715168	0.654394
H	0.587997	0.061085	-1.990012
H	-1.786308	1.688577	-0.959334
O	0.918773	0.088225	2.697890
H	1.012739	-0.672243	2.080357
O	2.927946	-1.816507	-1.284149
H	3.717920	-1.386852	-0.940335
H	2.357826	-1.936057	-0.500936
O	2.118705	2.197096	-0.573537
H	2.007274	3.032310	-1.040312
H	1.916014	1.489817	-1.244930
O	1.083257	-1.879516	0.823129
H	0.813876	-2.745213	1.150325
H	0.348276	-1.584113	0.262092
B	-2.060504	-0.175463	-0.205284
F	-3.199465	-0.444833	-0.959414
F	-0.966748	-0.861249	-0.844420
F	-2.197473	-0.683042	1.086341

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	1.019748
O1	H2	1.029724
O1	H3	1.046030
H4	O11	0.964209
O5	H6	0.982947
O5	H9	0.964275
O7	H10	0.962812
O7	B22	1.452005
O11	H12	0.984118
O13	H15	0.976090
O13	H14	0.962741
O16	H17	0.963264
O16	H18	0.996040
O19	H20	0.963875
O19	H21	0.970681
B22	F24	1.440521
B22	F23	1.392302
B22	F25	1.394522

Solvation input


CPCM Dielectric	-0.08161211Eh
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	-858.02654699	Eh
Nuclear Repulsion	799.61542079	Eh
Electronic Energy	-1657.64196778	Eh
One Electron Energy	-2782.01471094	Eh
Two Electron Energy	1124.37274316	Eh
Potential Energy	-1710.73072023	Eh
Kinetic Energy	852.70417324	Eh
Virial Ratio	2.00624176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.71052	-19.21149	2.49903
y	4.43280	-3.75533	0.67747
z	2.09013	-1.10351	0.98662
μ [Debye]			7.04291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02654699	Eh
Dispersion correction	-0.00989697	Eh
Final Single Point Energy	-857.95030234	Eh
CPCM Dielectric	-0.08161211	Eh
Nuclear Repulsion	799.61542079	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF178_orca
O	0.315516	2.004976	1.146378
H	0.566944	1.242024	1.790821
H	1.074779	2.094687	0.432850
H	0.123627	-0.103543	3.205360
O	1.481843	0.282403	-2.283929
H	2.026115	-0.482098	-1.989675
O	-1.789455	1.248521	-0.104948
H	-0.528553	1.714306	0.653706
H	0.590729	0.061449	-1.988825
H	-1.783877	1.687089	-0.963054
O	0.919022	0.088766	2.695213
H	1.011040	-0.673555	2.079214
O	2.929625	-1.816226	-1.284807
H	3.718617	-1.387255	-0.939140
H	2.358756	-1.937423	-0.502988
O	2.119824	2.194111	-0.572378
H	2.011277	3.033894	-1.032743
H	1.906979	1.493785	-1.248534
O	1.083871	-1.880395	0.821453
H	0.816516	-2.745624	1.151039
H	0.347045	-1.587751	0.261510
B	-2.060547	-0.174524	-0.203754
F	-3.202587	-0.443970	-0.956319
F	-0.970572	-0.865169	-0.841442
F	-2.198867	-0.680285	1.087885

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	1.019641
O1	H2	1.029863
O1	H3	1.045777
H4	O11	0.964306
O5	H6	0.983504
O5	H9	0.964361
O7	H10	0.963701
O7	B22	1.452002
O11	H12	0.984406
O13	H15	0.975613
O13	H14	0.962294
O16	H17	0.963823
O16	H18	0.996467
O19	H20	0.963705
O19	H21	0.970613
B22	F24	1.439334
B22	F23	1.393991
B22	F25	1.394008

Solvation input


CPCM Dielectric	-0.08185845Eh
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	-858.02655065	Eh
Nuclear Repulsion	799.50449775	Eh
Electronic Energy	-1657.53104840	Eh
One Electron Energy	-2781.79756773	Eh
Two Electron Energy	1124.26651934	Eh
Potential Energy	-1710.72794986	Eh
Kinetic Energy	852.70139921	Eh
Virial Ratio	2.00624504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.72723	-19.21629	2.51094
y	4.43270	-3.75306	0.67965
z	2.07656	-1.08694	0.98963
μ [Debye]			7.07428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02655065	Eh
Dispersion correction	-0.00989319	Eh
Final Single Point Energy	-857.95035083	Eh
CPCM Dielectric	-0.08185845	Eh
Nuclear Repulsion	799.50449775	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF178_orca
O	0.314063	2.006277	1.145527
H	0.565206	1.242837	1.789658
H	1.074321	2.097175	0.433338
H	0.123880	-0.104347	3.204146
O	1.483341	0.284128	-2.281965
H	2.028296	-0.481496	-1.990361
O	-1.791459	1.249601	-0.105490
H	-0.529609	1.714581	0.652972
H	0.592080	0.062321	-1.987881
H	-1.781593	1.685182	-0.965608
O	0.918365	0.089346	2.693075
H	1.011103	-0.673222	2.077203
O	2.930150	-1.815962	-1.286252
H	3.719481	-1.388372	-0.940142
H	2.359567	-1.937779	-0.504635
O	2.120278	2.195184	-0.570515
H	2.008602	3.032720	-1.034553
H	1.911365	1.490346	-1.243899
O	1.084071	-1.881856	0.820644
H	0.817858	-2.746932	1.151333
H	0.346365	-1.590836	0.261046
B	-2.060990	-0.173767	-0.201853
F	-3.205095	-0.444073	-0.953951
F	-0.972612	-0.864792	-0.838927
F	-2.199363	-0.678070	1.089985

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	1.019549
O1	H2	1.029960
O1	H3	1.045690
H4	O11	0.964322
O5	H6	0.983966
O5	H9	0.964381
O7	H10	0.964174
O7	B22	1.451864
O11	H12	0.984586
O13	H15	0.975361
O13	H14	0.962117
O16	H17	0.963986
O16	H18	0.996939
O19	H20	0.963629
O19	H21	0.970594
B22	F24	1.438035
B22	F23	1.395598
B22	F25	1.393669

Solvation input


CPCM Dielectric	-0.08193955Eh
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	-858.02651726	Eh
Nuclear Repulsion	799.44277753	Eh
Electronic Energy	-1657.46929479	Eh
One Electron Energy	-2781.67388281	Eh
Two Electron Energy	1124.20458801	Eh
Potential Energy	-1710.72695038	Eh
Kinetic Energy	852.70043312	Eh
Virial Ratio	2.00624614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.74455	-19.21774	2.52681
y	4.41653	-3.75329	0.66325
z	2.05638	-1.07313	0.98325
μ [Debye]			7.09497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02651726	Eh
Dispersion correction	-0.00989216	Eh
Final Single Point Energy	-857.95033776	Eh
CPCM Dielectric	-0.08193955	Eh
Nuclear Repulsion	799.44277753	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF178_orca
O	0.313022	2.007520	1.144156
H	0.563456	1.243415	1.787850
H	1.074100	2.096960	0.432529
H	0.123406	-0.103984	3.202013
O	1.483717	0.283419	-2.280703
H	2.030558	-0.479967	-1.986318
O	-1.793747	1.250030	-0.105105
H	-0.531012	1.716428	0.652035
H	0.592904	0.061323	-1.985682
H	-1.780094	1.682953	-0.966482
O	0.917510	0.090113	2.690594
H	1.010326	-0.672308	2.074563
O	2.931560	-1.816290	-1.287750
H	3.720770	-1.388430	-0.941485
H	2.360886	-1.938299	-0.506249
O	2.120860	2.192981	-0.570123
H	2.013926	3.033642	-1.029681
H	1.908189	1.492312	-1.247326
O	1.084581	-1.883973	0.820494
H	0.818700	-2.749038	1.151523
H	0.346427	-1.593284	0.261330
B	-2.061840	-0.173533	-0.199925
F	-3.207338	-0.444978	-0.952119
F	-0.973759	-0.861827	-0.837406
F	-2.199436	-0.676993	1.092158

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	1.019466
O1	H2	1.030008
O1	H3	1.045778
H4	O11	0.964274
O5	H6	0.984102
O5	H9	0.964319
O7	H10	0.964147
O7	B22	1.451687
O11	H12	0.984578
O13	H15	0.975345
O13	H14	0.962193
O16	H17	0.964022
O16	H18	0.997382
O19	H20	0.963644
O19	H21	0.970585
B22	F24	1.436681
B22	F23	1.397012
B22	F25	1.393515

Solvation input


CPCM Dielectric	-0.08210255Eh
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	-858.02652074	Eh
Nuclear Repulsion	799.42853693	Eh
Electronic Energy	-1657.45505767	Eh
One Electron Energy	-2781.64146422	Eh
Two Electron Energy	1124.18640655	Eh
Potential Energy	-1710.72649265	Eh
Kinetic Energy	852.69997192	Eh
Virial Ratio	2.00624669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75817	-19.21829	2.53988
y	4.41223	-3.74947	0.66276
z	2.04268	-1.05875	0.98392
μ [Debye]			7.12535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02652074	Eh
Dispersion correction	-0.00989229	Eh
Final Single Point Energy	-857.95033969	Eh
CPCM Dielectric	-0.08210255	Eh
Nuclear Repulsion	799.42853693	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF178_orca
O	0.313022	2.007520	1.144156
H	0.563456	1.243415	1.787850
H	1.074100	2.096960	0.432529
H	0.123406	-0.103984	3.202013
O	1.483717	0.283419	-2.280703
H	2.030558	-0.479967	-1.986318
O	-1.793747	1.250030	-0.105105
H	-0.531012	1.716428	0.652035
H	0.592904	0.061323	-1.985682
H	-1.780094	1.682953	-0.966482
O	0.917510	0.090113	2.690594
H	1.010326	-0.672308	2.074563
O	2.931560	-1.816290	-1.287750
H	3.720770	-1.388430	-0.941485
H	2.360886	-1.938299	-0.506249
O	2.120860	2.192981	-0.570123
H	2.013926	3.033642	-1.029681
H	1.908189	1.492312	-1.247326
O	1.084581	-1.883973	0.820494
H	0.818700	-2.749038	1.151523
H	0.346427	-1.593284	0.261330
B	-2.061840	-0.173533	-0.199925
F	-3.207338	-0.444978	-0.952119
F	-0.973759	-0.861827	-0.837406
F	-2.199436	-0.676993	1.092158

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	1.019466
O1	H2	1.030008
O1	H3	1.045778
H4	O11	0.964274
O5	H6	0.984102
O5	H9	0.964319
O7	H10	0.964147
O7	B22	1.451687
O11	H12	0.984578
O13	H15	0.975345
O13	H14	0.962193
O16	H17	0.964022
O16	H18	0.997382
O19	H20	0.963644
O19	H21	0.970585
B22	F24	1.436681
B22	F23	1.397012
B22	F25	1.393515

Solvation input


CPCM Dielectric	-0.08210662Eh
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	-858.02657871	Eh
Nuclear Repulsion	799.42853693	Eh
Electronic Energy	-1657.45511564	Eh
One Electron Energy	-2781.64167285	Eh
Two Electron Energy	1124.18655721	Eh
Potential Energy	-1710.72726806	Eh
Kinetic Energy	852.70068935	Eh
Virial Ratio	2.00624591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75817	-19.21670	2.54147
y	4.41223	-3.75032	0.66191
z	2.04268	-1.05862	0.98405
μ [Debye]			7.12862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02657871	Eh
Dispersion correction	-0.00989229	Eh
Final Single Point Energy	-857.95039767	Eh
CPCM Dielectric	-0.08210662	Eh
Nuclear Repulsion	799.42853693	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