Transfluthrin_CONF11_octanol

Title:	Transfluthrin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403375
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF11_octanol
Cl	-2.039827	1.352473	2.130797
Cl	-4.190372	2.703214	0.761915
F	0.950832	1.557982	-1.007917
F	4.101292	-1.933962	-0.787699
F	5.048341	-0.930510	1.497107
F	1.861661	2.511293	1.311288
O	0.511901	-0.812875	-2.273562
O	0.397485	-2.107569	-0.459366
C	-2.692765	-2.062374	-0.887308
C	-1.597528	-1.166480	-1.411341
C	-2.344909	-0.822191	-0.121977
C	-2.388951	-3.391683	-0.240053
C	-3.947673	-2.096887	-1.728003
C	-3.197188	0.371472	-0.101366
C	-0.153633	-1.448673	-1.305958
C	-3.142651	1.336103	0.809168
C	1.933795	-0.829322	-2.227069
C	2.482286	-0.234463	-0.957461
C	1.951532	0.918707	-0.399412
C	3.538300	-0.832483	-0.289060
C	4.033018	-0.313192	0.892175
C	2.429913	1.422133	0.795432
C	3.479502	0.816842	1.453047
H	-1.868427	-0.569341	-2.274373
H	-1.767614	-0.999357	0.778533
H	-2.144196	-4.145281	-0.990726
H	-1.570688	-3.348185	0.474112
H	-3.273949	-3.738617	0.296845
H	-4.123087	-1.172110	-2.277143
H	-3.880364	-2.898899	-2.465107
H	-4.823741	-2.290492	-1.106439
H	-3.927040	0.492400	-0.892833
H	2.248386	-0.240362	-3.088501
H	2.305054	-1.844096	-2.370764
H	3.859789	1.220257	2.382607

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.721392
Cl2	C16	1.723063
F3	C19	1.334298
F4	C20	1.333738
F5	C21	1.333381
F6	C22	1.332399
O7	C17	1.422749
O7	C15	1.335452
O8	C15	1.206065
C9	C10	1.508901
C9	C12	1.509405
C9	C13	1.510878
C9	C11	1.498262
C10	C11	1.529566
C10	H24	1.083875
C10	C15	1.474982
C11	C14	1.466845
C11	H25	1.084240
C12	H27	1.086958
C12	H26	1.091478
C12	H28	1.091716
C13	H30	1.091364
C13	H29	1.089742
C13	H31	1.091476
C14	H32	1.083387
C14	C16	1.327614
C17	H34	1.090068
C17	H33	1.089911
C17	C18	1.505525
C18	C19	1.386694
C18	C20	1.385479
C19	C22	1.382005
C20	C21	1.381928
C21	C23	1.377655
C22	C23	1.378576
C23	H35	1.082333

Solvation input


CPCM Dielectric	-0.02093443Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16544309	Eh
Nuclear Repulsion	2318.67918091	Eh
Electronic Energy	-4367.84462400	Eh
One Electron Energy	-7434.40411883	Eh
Two Electron Energy	3066.55949483	Eh
Potential Energy	-4092.71203030	Eh
Kinetic Energy	2043.54658721	Eh
Virial Ratio	2.00274956
Dispersion correction	-0.017959585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58556	20.12404	-0.46151
y	-24.93183	24.58584	-0.34599
z	-15.65249	14.30903	-1.34346
μ [Debye]			3.71624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16544309	Eh
Final Single Point Energy	-2049.18340267
CPCM Dielectric	-0.02093443	Eh
Nuclear Repulsion	2318.67918091	Eh
Dispersion correction	-0.017959585	Eh

Report data

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