/8H2O/8h2O-BF3/water CONF123

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF123_orca
B	0.724779	-1.622410	-0.159188
F	0.377562	-0.541979	-0.974671
F	-0.112411	-2.695267	-0.420061
F	2.052787	-1.965632	-0.376694
O	0.585189	-1.253413	1.289550
H	1.048291	-0.328936	1.536073
H	-0.382075	-1.232852	1.637533
H	-0.252991	1.593119	-2.602405
H	-2.229931	0.855089	-2.071755
O	-1.798648	-1.151821	2.145399
H	-2.286643	-1.857641	1.706603
O	1.651795	0.918536	1.788960
H	1.020350	1.572074	1.396092
H	-2.131766	-0.313804	1.739113
H	2.441566	0.930310	1.201058
O	-1.102060	1.980355	-2.836415
H	-1.149976	2.773239	-2.293296
O	-2.816945	0.239985	-1.581776
H	-2.334846	-0.593837	-1.575719
O	-0.137956	2.581841	0.625262
H	-0.991224	2.115363	0.758199
H	0.071495	2.431293	-0.302224
O	3.772784	0.779072	0.066134
H	3.373524	0.233961	-0.621632
H	4.390570	0.183210	0.501753
O	-2.472376	1.114558	0.909320
H	-3.266870	1.575031	1.196966
H	-2.656380	0.795915	-0.012485

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.501495
B1	F2	1.397463
B1	F4	1.388782
B1	F3	1.385628
O5	H6	1.062965
O5	H7	1.028161
H8	O16	0.962097
H9	O18	0.981335
O10	H14	0.989095
O10	H11	0.963775
O12	H15	0.984635
O12	H13	0.990040
O16	H17	0.962257
O18	H19	0.963180
O20	H22	0.962686
O20	H21	0.981499
O23	H25	0.962536
O23	H24	0.964146
O26	H27	0.962287
O26	H28	0.992530

Solvation input


CPCM Dielectric	-0.09084413Eh
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	-934.30721725	Eh
Nuclear Repulsion	931.21942590	Eh
Electronic Energy	-1865.52664315	Eh
One Electron Energy	-3149.98791265	Eh
Two Electron Energy	1284.46126950	Eh
Potential Energy	-1862.85287968	Eh
Kinetic Energy	928.54566243	Eh
Virial Ratio	2.00620492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25118	6.98503	-1.26614
y	17.40809	-15.47685	1.93124
z	3.56346	-4.03815	-0.47469
μ [Debye]			5.99246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30721725	Eh
Dispersion correction	-0.01129688	Eh
Final Single Point Energy	-934.22962575	Eh
CPCM Dielectric	-0.09084413	Eh
Nuclear Repulsion	931.2194259	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF123_orca
B	0.728116	-1.628750	-0.162991
F	0.370409	-0.555222	-0.982730
F	-0.097479	-2.713690	-0.417142
F	2.061481	-1.958052	-0.378758
O	0.584000	-1.255142	1.284504
H	1.043612	-0.328681	1.531529
H	-0.384061	-1.236633	1.631303
H	-0.252143	1.590861	-2.596892
H	-2.232948	0.855408	-2.070046
O	-1.797661	-1.149924	2.145037
H	-2.290146	-1.855813	1.711309
O	1.647715	0.917943	1.789100
H	1.019822	1.572578	1.393456
H	-2.131138	-0.312900	1.737044
H	2.439794	0.928212	1.203683
O	-1.101020	1.978265	-2.834834
H	-1.150731	2.774371	-2.295355
O	-2.818923	0.240326	-1.578256
H	-2.335834	-0.592556	-1.569843
O	-0.138893	2.580348	0.628356
H	-0.991567	2.115290	0.756175
H	0.068282	2.438312	-0.300930
O	3.770191	0.780178	0.067533
H	3.372368	0.233162	-0.618296
H	4.390729	0.186856	0.504071
O	-2.470460	1.117806	0.910490
H	-3.265099	1.578428	1.199779
H	-2.650849	0.814398	-0.017579

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.501864
B1	F2	1.397279
B1	F4	1.390272
B1	F3	1.386829
O5	H6	1.063294
O5	H7	1.028472
H8	O16	0.962959
H9	O18	0.981606
O10	H14	0.989078
O10	H11	0.963816
O12	H15	0.984991
O12	H13	0.989611
O16	H17	0.962961
O18	H19	0.962880
O20	H22	0.962636
O20	H21	0.979627
O23	H25	0.963153
O23	H24	0.963250
O26	H27	0.962970
O26	H28	0.992929

Solvation input


CPCM Dielectric	-0.09117355Eh
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	-934.30722432	Eh
Nuclear Repulsion	930.88653470	Eh
Electronic Energy	-1865.19375903	Eh
One Electron Energy	-3149.32921788	Eh
Two Electron Energy	1284.13545885	Eh
Potential Energy	-1862.84780500	Eh
Kinetic Energy	928.54058067	Eh
Virial Ratio	2.00621044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29366	7.01455	-1.27911
y	17.48967	-15.52469	1.96498
z	3.58291	-4.06521	-0.48231
μ [Debye]			6.08434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30722432	Eh
Dispersion correction	-0.01129173	Eh
Final Single Point Energy	-934.22964541	Eh
CPCM Dielectric	-0.09117355	Eh
Nuclear Repulsion	930.8865347	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF123_orca
B	0.728116	-1.628750	-0.162991
F	0.370409	-0.555222	-0.982730
F	-0.097479	-2.713690	-0.417142
F	2.061481	-1.958052	-0.378758
O	0.584000	-1.255142	1.284504
H	1.043612	-0.328681	1.531529
H	-0.384061	-1.236633	1.631303
H	-0.252143	1.590861	-2.596892
H	-2.232948	0.855408	-2.070046
O	-1.797661	-1.149924	2.145037
H	-2.290146	-1.855813	1.711309
O	1.647715	0.917943	1.789100
H	1.019822	1.572578	1.393456
H	-2.131138	-0.312900	1.737044
H	2.439794	0.928212	1.203683
O	-1.101020	1.978265	-2.834834
H	-1.150731	2.774371	-2.295355
O	-2.818923	0.240326	-1.578256
H	-2.335834	-0.592556	-1.569843
O	-0.138893	2.580348	0.628356
H	-0.991567	2.115290	0.756175
H	0.068282	2.438312	-0.300930
O	3.770191	0.780178	0.067533
H	3.372368	0.233162	-0.618296
H	4.390729	0.186856	0.504071
O	-2.470460	1.117806	0.910490
H	-3.265099	1.578428	1.199779
H	-2.650849	0.814398	-0.017579

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.501864
B1	F2	1.397279
B1	F4	1.390272
B1	F3	1.386829
O5	H6	1.063294
O5	H7	1.028472
H8	O16	0.962959
H9	O18	0.981606
O10	H14	0.989078
O10	H11	0.963816
O12	H15	0.984991
O12	H13	0.989611
O16	H17	0.962961
O18	H19	0.962880
O20	H22	0.962636
O20	H21	0.979627
O23	H25	0.963153
O23	H24	0.963250
O26	H27	0.962970
O26	H28	0.992929

Solvation input


CPCM Dielectric	-0.09117326Eh
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	-934.30720165	Eh
Nuclear Repulsion	930.88653470	Eh
Electronic Energy	-1865.19373636	Eh
One Electron Energy	-3149.32773936	Eh
Two Electron Energy	1284.13400300	Eh
Potential Energy	-1862.84632852	Eh
Kinetic Energy	928.53912687	Eh
Virial Ratio	2.00621199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29366	7.01450	-1.27916
y	17.48967	-15.52499	1.96468
z	3.58291	-4.06522	-0.48232
μ [Debye]			6.08380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30720165	Eh
Dispersion correction	-0.01129173	Eh
Final Single Point Energy	-934.22962274	Eh
CPCM Dielectric	-0.09117326	Eh
Nuclear Repulsion	930.8865347	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF123_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495843
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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