Transfluthrin_CONF31_octanol

Title:	Transfluthrin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407503
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_CONF31_octanol
Cl	-4.077228	1.582831	1.892050
Cl	-4.447119	3.051446	-0.562703
F	1.230967	0.640703	0.892376
F	4.588512	-2.206865	-0.770012
F	6.180750	-0.097867	-1.142815
F	2.814792	2.749580	0.469282
O	0.711862	-1.755717	-0.416087
O	-0.533840	-2.024187	1.429485
C	-2.885100	-1.920330	-0.659063
C	-1.533091	-1.241382	-0.599128
C	-2.749790	-0.605976	0.052194
C	-3.176325	-3.142174	0.176486
C	-3.531003	-1.973911	-2.022743
C	-3.276420	0.643346	-0.508037
C	-0.436252	-1.716613	0.267974
C	-3.853844	1.616715	0.185313
C	1.932680	-2.011744	0.276104
C	2.853580	-0.845177	0.058992
C	2.443742	0.442430	0.373350
C	4.131009	-0.994644	-0.454741
C	4.958468	0.097267	-0.649258
C	3.263378	1.532842	0.164574
C	4.533846	1.372155	-0.347422
H	-1.206396	-0.798690	-1.533179
H	-2.768353	-0.679804	1.133375
H	-2.814937	-3.062981	1.199042
H	-4.255397	-3.299846	0.223872
H	-2.733622	-4.033754	-0.271868
H	-3.249715	-1.141037	-2.666152
H	-3.242146	-2.891636	-2.538073
H	-4.618803	-1.973460	-1.931900
H	-3.189321	0.795971	-1.577060
H	2.355813	-2.929092	-0.128635
H	1.762717	-2.170511	1.341500
H	5.180476	2.225335	-0.506741

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	1.721627
Cl2	C16	1.723356
F3	C19	1.333988
F4	C20	1.333486
F5	C21	1.332535
F6	C22	1.332114
O7	C15	1.337024
O7	C17	1.426560
O8	C15	1.205501
C9	C10	1.514097
C9	C13	1.509862
C9	C12	1.508594
C9	C11	1.500574
C10	H24	1.084047
C10	C11	1.519315
C10	C15	1.476742
C11	H25	1.083858
C11	C14	1.466971
C12	H28	1.091752
C12	H26	1.087425
C12	H27	1.091560
C13	H30	1.091431
C13	H31	1.091587
C13	H29	1.089393
C14	H32	1.083370
C14	C16	1.327253
C17	C18	1.502023
C17	H34	1.090488
C17	H33	1.088293
C18	C19	1.387343
C18	C20	1.384950
C19	C22	1.379996
C20	C21	1.383761
C21	C23	1.377225
C22	C23	1.379148
C23	H35	1.082326

Solvation input


CPCM Dielectric	-0.02040991Eh
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	-2049.16709273	Eh
Nuclear Repulsion	2218.79550141	Eh
Electronic Energy	-4267.96259414	Eh
One Electron Energy	-7234.02807144	Eh
Two Electron Energy	2966.06547730	Eh
Potential Energy	-4092.70905547	Eh
Kinetic Energy	2043.54196274	Eh
Virial Ratio	2.00275264
Dispersion correction	-0.016383872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83903	20.33401	0.49497
y	-25.99771	25.30224	-0.69547
z	-8.08288	6.71787	-1.36501
μ [Debye]			4.09216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16709273	Eh
Final Single Point Energy	-2049.18347661
CPCM Dielectric	-0.02040991	Eh
Nuclear Repulsion	2218.79550141	Eh
Dispersion correction	-0.016383872	Eh

Report data

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