/8H2O/8h2O-BF3/water CONF11

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF11_orca
B	-0.348163	-1.997364	0.758558
F	0.768259	-2.818920	0.818222
F	-0.558893	-1.611180	-0.573943
F	-1.479894	-2.643381	1.235605
O	-0.090886	-0.811596	1.633593
H	0.743589	-0.207161	1.391904
H	-0.902227	-0.208304	1.837255
H	1.127908	2.520603	-0.990523
H	-1.744315	1.844500	-0.686899
O	-2.043685	0.705100	2.138198
H	-2.020711	1.379252	1.413835
O	1.879550	0.578123	1.068375
H	1.559860	1.445202	0.708031
H	-2.851320	0.200286	1.989937
H	2.260628	0.118380	0.293426
O	1.009189	2.854866	-0.084582
H	0.042928	2.824801	0.046764
O	-1.757949	2.419564	0.121473
H	-2.416604	3.101619	-0.045862
O	-1.525165	0.805717	-1.989947
H	-1.444094	-0.045269	-1.543396
H	-0.607109	1.007433	-2.264369
O	1.139906	1.354175	-2.508290
H	1.687087	0.609267	-2.192649
H	1.460907	1.560493	-3.391651
O	2.617246	-0.691926	-1.309903
H	2.171806	-1.545841	-1.359833
H	3.535876	-0.872246	-1.537989

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	F4	1.387706
B1	F3	1.403248
B1	O5	1.495969
B1	F2	1.387412
O5	H7	1.031365
O5	H6	1.058350
H8	O16	0.972911
H9	O18	0.992144
O10	H11	0.989803
O10	H14	0.963895
O12	H13	0.991905
O12	H15	0.978330
O16	H17	0.975611
O18	H19	0.962822
O20	H22	0.979195
O20	H21	0.964447
O23	H25	0.962255
O23	H24	0.976690
O26	H28	0.963545
O26	H27	0.964407

Solvation input


CPCM Dielectric	-0.08216637Eh
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	-934.31934330	Eh
Nuclear Repulsion	946.11421591	Eh
Electronic Energy	-1880.43355921	Eh
One Electron Energy	-3180.46451417	Eh
Two Electron Energy	1300.03095496	Eh
Potential Energy	-1862.82813050	Eh
Kinetic Energy	928.50878720	Eh
Virial Ratio	2.00625794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20954	-3.34028	0.86927
y	22.51587	-20.53818	1.97769
z	-8.72149	5.35046	-3.37103
μ [Debye]			10.17696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3193433	Eh
Dispersion correction	-0.011858	Eh
Final Single Point Energy	-934.23244677	Eh
CPCM Dielectric	-0.08216637	Eh
Nuclear Repulsion	946.11421591	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF11_orca
B	-0.347947	-1.996384	0.757986
F	0.764922	-2.822071	0.826889
F	-0.546682	-1.610330	-0.577001
F	-1.485422	-2.636552	1.227046
O	-0.092145	-0.810853	1.633300
H	0.744630	-0.208936	1.393377
H	-0.903044	-0.205725	1.833121
H	1.126994	2.519088	-0.990057
H	-1.744143	1.842870	-0.686440
O	-2.042419	0.706651	2.139350
H	-2.021364	1.379503	1.413697
O	1.879831	0.575794	1.067102
H	1.560009	1.442943	0.706994
H	-2.850917	0.202313	1.994627
H	2.261211	0.116945	0.292010
O	1.011072	2.853537	-0.084030
H	0.045098	2.825167	0.049043
O	-1.755454	2.418496	0.121454
H	-2.414986	3.100057	-0.044024
O	-1.526728	0.805272	-1.991641
H	-1.451137	-0.048107	-1.548572
H	-0.607479	1.003023	-2.264487
O	1.137316	1.354852	-2.506671
H	1.683132	0.608648	-2.192359
H	1.457875	1.560888	-3.390202
O	2.617389	-0.689136	-1.313287
H	2.177191	-1.545386	-1.352904
H	3.536925	-0.866357	-1.538941

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	F4	1.386969
B1	F3	1.403825
B1	O5	1.495691
B1	F2	1.387438
O5	H7	1.031342
O5	H6	1.058329
H8	O16	0.972717
H9	O18	0.992051
O10	H11	0.989821
O10	H14	0.963831
O12	H13	0.991923
O12	H15	0.978141
O16	H17	0.975510
O18	H19	0.962752
O20	H22	0.979065
O20	H21	0.964510
O23	H25	0.962204
O23	H24	0.976487
O26	H28	0.963262
O26	H27	0.963591

Solvation input


CPCM Dielectric	-0.08207605Eh
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	-934.31937353	Eh
Nuclear Repulsion	946.29814005	Eh
Electronic Energy	-1880.61751358	Eh
One Electron Energy	-3180.83832367	Eh
Two Electron Energy	1300.22081008	Eh
Potential Energy	-1862.83543270	Eh
Kinetic Energy	928.51605917	Eh
Virial Ratio	2.00625010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19839	-3.33764	0.86075
y	22.49977	-20.52807	1.97170
z	-8.70595	5.34723	-3.35873
μ [Debye]			10.13842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31937353	Eh
Dispersion correction	-0.01186092	Eh
Final Single Point Energy	-934.23246145	Eh
CPCM Dielectric	-0.08207605	Eh
Nuclear Repulsion	946.29814005	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF11_orca
B	-0.347947	-1.996384	0.757986
F	0.764922	-2.822071	0.826889
F	-0.546682	-1.610330	-0.577001
F	-1.485422	-2.636552	1.227046
O	-0.092145	-0.810853	1.633300
H	0.744630	-0.208936	1.393377
H	-0.903044	-0.205725	1.833121
H	1.126994	2.519088	-0.990057
H	-1.744143	1.842870	-0.686440
O	-2.042419	0.706651	2.139350
H	-2.021364	1.379503	1.413697
O	1.879831	0.575794	1.067102
H	1.560009	1.442943	0.706994
H	-2.850917	0.202313	1.994627
H	2.261211	0.116945	0.292010
O	1.011072	2.853537	-0.084030
H	0.045098	2.825167	0.049043
O	-1.755454	2.418496	0.121454
H	-2.414986	3.100057	-0.044024
O	-1.526728	0.805272	-1.991641
H	-1.451137	-0.048107	-1.548572
H	-0.607479	1.003023	-2.264487
O	1.137316	1.354852	-2.506671
H	1.683132	0.608648	-2.192359
H	1.457875	1.560888	-3.390202
O	2.617389	-0.689136	-1.313287
H	2.177191	-1.545386	-1.352904
H	3.536925	-0.866357	-1.538941

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	F4	1.386969
B1	F3	1.403825
B1	O5	1.495691
B1	F2	1.387438
O5	H7	1.031342
O5	H6	1.058329
H8	O16	0.972717
H9	O18	0.992051
O10	H11	0.989821
O10	H14	0.963831
O12	H13	0.991923
O12	H15	0.978141
O16	H17	0.975510
O18	H19	0.962752
O20	H22	0.979065
O20	H21	0.964510
O23	H25	0.962204
O23	H24	0.976487
O26	H28	0.963262
O26	H27	0.963591

Solvation input


CPCM Dielectric	-0.08207722Eh
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	-934.31936175	Eh
Nuclear Repulsion	946.29814005	Eh
Electronic Energy	-1880.61750180	Eh
One Electron Energy	-3180.83753169	Eh
Two Electron Energy	1300.22002990	Eh
Potential Energy	-1862.83465478	Eh
Kinetic Energy	928.51529303	Eh
Virial Ratio	2.00625091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19839	-3.33764	0.86075
y	22.49977	-20.52800	1.97177
z	-8.70595	5.34713	-3.35883
μ [Debye]			10.13871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31936175	Eh
Dispersion correction	-0.01186092	Eh
Final Single Point Energy	-934.23244967	Eh
CPCM Dielectric	-0.08207722	Eh
Nuclear Repulsion	946.29814005	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495829
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