Transfluthrin_CONF45_water

Title:	Transfluthrin_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464925
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF45_water
Cl	-0.998827	1.699866	-0.019439
Cl	-3.612390	2.931449	-0.087162
F	1.272179	0.058375	2.310659
F	3.336073	-1.499284	-1.620416
F	4.356873	0.924889	-2.042242
F	2.331339	2.485884	1.894180
O	0.207390	-2.020256	0.488242
O	0.366011	-1.875157	-1.733077
C	-2.858247	-2.258527	-0.050683
C	-1.738115	-1.494233	-0.740332
C	-2.444874	-0.926874	0.472824
C	-2.563869	-3.488372	0.770760
C	-4.132419	-2.368450	-0.852129
C	-3.256628	0.297627	0.303467
C	-0.303130	-1.824097	-0.725953
C	-2.703540	1.484770	0.100259
C	1.628194	-2.129033	0.600550
C	2.270630	-0.792622	0.359298
C	2.034696	0.257979	1.235079
C	3.067347	-0.534656	-0.743676
C	3.604912	0.721852	-0.960261
C	2.576987	1.509760	1.020718
C	3.366768	1.756508	-0.082969
H	-2.026440	-1.065926	-1.693780
H	-1.865083	-0.948730	1.391379
H	-2.376651	-4.348833	0.126489
H	-1.710220	-3.369558	1.433870
H	-3.428116	-3.726617	1.392854
H	-4.093125	-3.235965	-1.512595
H	-4.990522	-2.494941	-0.189862
H	-4.314620	-1.490670	-1.472541
H	-4.337090	0.236543	0.363282
H	2.020463	-2.892830	-0.068286
H	1.807703	-2.463825	1.619970
H	3.790585	2.737974	-0.252635

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	1.722394
Cl2	C16	1.718725
F3	C19	1.333472
F4	C20	1.330937
F5	C21	1.333174
F6	C22	1.332703
O7	C17	1.429381
O7	C15	1.331683
O8	C15	1.210230
C9	C10	1.521334
C9	C13	1.509276
C9	C12	1.507961
C9	C11	1.489375
C10	H24	1.084270
C10	C11	1.514316
C10	C15	1.472481
C11	C14	1.478861
C11	H25	1.086452
C12	H26	1.091114
C12	H27	1.087450
C12	H28	1.091185
C13	H29	1.091028
C13	H30	1.091301
C13	H31	1.090232
C14	H32	1.083839
C14	C16	1.325333
C17	C18	1.502305
C17	H34	1.087900
C17	H33	1.088394
C18	C20	1.384867
C18	C19	1.387955
C19	C22	1.380937
C20	C21	1.383726
C21	C23	1.377268
C22	C23	1.379407
C23	H35	1.082443

Solvation input


CPCM Dielectric	-0.02643767Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15194235	Eh
Nuclear Repulsion	2379.19494205	Eh
Electronic Energy	-4428.34688440	Eh
One Electron Energy	-7555.40441486	Eh
Two Electron Energy	3127.05753046	Eh
Potential Energy	-4092.71471047	Eh
Kinetic Energy	2043.56276812	Eh
Virial Ratio	2.00273501
Dispersion correction	-0.020065928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.74074	23.80110	-0.93964
y	-29.71639	28.77402	-0.94237
z	0.73967	0.53143	1.27110
μ [Debye]			4.67764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15194235	Eh
Final Single Point Energy	-2049.17200828
CPCM Dielectric	-0.02643767	Eh
Nuclear Repulsion	2379.19494205	Eh
Dispersion correction	-0.020065928	Eh

Report data

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