Transfluthrin_CONF85_octanol

Title:	Transfluthrin_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403324
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_CONF85_octanol
Cl	-2.786465	1.312174	2.112902
Cl	-5.466496	1.539527	1.068598
F	2.689397	2.487097	-0.830502
F	2.527798	-2.191066	-0.391916
F	4.081669	-2.037187	1.789969
F	4.262320	2.630987	1.325541
O	0.375737	-0.255957	-1.425974
O	-0.310331	-0.499050	-3.532949
C	-2.159206	-1.993994	-0.858094
C	-1.880128	-0.844173	-1.803280
C	-2.289007	-0.577326	-0.368296
C	-1.030927	-2.824620	-0.297138
C	-3.396178	-2.807031	-1.153309
C	-3.597757	0.041770	-0.126248
C	-0.542950	-0.523743	-2.347753
C	-3.897934	0.850272	0.882132
C	1.701343	0.021757	-1.889671
C	2.571535	0.139092	-0.676696
C	3.025235	1.359923	-0.204507
C	2.946243	-0.996359	0.026331
C	3.747738	-0.918442	1.147830
C	3.837039	1.437286	0.913585
C	4.202916	0.301836	1.602616
H	-2.650558	-0.689892	-2.550930
H	-1.492488	-0.256480	0.292370
H	-0.647484	-3.521602	-1.044728
H	-0.199802	-2.229571	0.072071
H	-1.399289	-3.415904	0.543233
H	-3.814121	-3.217859	-0.232311
H	-4.178527	-2.234680	-1.650036
H	-3.146099	-3.646095	-1.805223
H	-4.392120	-0.162182	-0.834436
H	1.711927	0.941469	-2.473869
H	2.057838	-0.781202	-2.536830
H	4.833610	0.366685	2.480286

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	1.721485
Cl2	C16	1.723435
F3	C19	1.332358
F4	C20	1.333174
F5	C21	1.332457
F6	C22	1.332477
O7	C15	1.328673
O7	C17	1.431563
O8	C15	1.208061
C9	C10	1.514381
C9	C12	1.509180
C9	C13	1.509397
C9	C11	1.504559
C10	C15	1.478909
C10	H24	1.084595
C10	C11	1.515773
C11	H25	1.083450
C11	C14	1.467887
C12	H28	1.091573
C12	H26	1.091652
C12	H27	1.086815
C13	H31	1.091586
C13	H30	1.089217
C13	H29	1.091647
C14	H32	1.083577
C14	C16	1.326881
C17	H33	1.089619
C17	C18	1.497434
C17	H34	1.091168
C18	C19	1.385364
C18	C20	1.387048
C19	C22	1.383886
C20	C21	1.380661
C21	C23	1.379527
C22	C23	1.377634
C23	H35	1.082721

Solvation input


CPCM Dielectric	-0.02135487Eh
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	-2049.16757920	Eh
Nuclear Repulsion	2242.03723256	Eh
Electronic Energy	-4291.20481176	Eh
One Electron Energy	-7279.77861379	Eh
Two Electron Energy	2988.57380203	Eh
Potential Energy	-4092.70039164	Eh
Kinetic Energy	2043.53281244	Eh
Virial Ratio	2.00275737
Dispersion correction	-0.017241054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86914	14.25105	0.38190
y	-22.33004	21.43715	-0.89289
z	-15.20567	15.64000	0.43434
μ [Debye]			2.70405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1675792	Eh
Final Single Point Energy	-2049.18482025
CPCM Dielectric	-0.02135487	Eh
Nuclear Repulsion	2242.03723256	Eh
Dispersion correction	-0.017241054	Eh

Report data

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