Transfluthrin_CONF39_water

Title:	Transfluthrin_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403299
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_CONF39_water
Cl	-3.773214	1.864337	-0.450234
Cl	-5.970951	0.485674	-1.718233
F	3.551335	2.617514	-0.786148
F	1.927887	-1.208698	1.422321
F	4.187845	-2.507407	0.823473
F	5.811845	1.325955	-1.353008
O	0.302643	0.714268	0.097406
O	-0.748808	0.503462	2.069413
C	-1.993274	-1.992159	0.571467
C	-1.603575	-0.588502	0.121270
C	-2.973469	-0.876163	0.686016
C	-1.415830	-2.591871	1.828533
C	-2.159199	-2.995141	-0.543195
C	-4.156444	-0.776024	-0.196940
C	-0.668406	0.249061	0.890929
C	-4.575799	0.367392	-0.718957
C	1.387488	1.447508	0.667323
C	2.668227	0.740186	0.332181
C	3.686779	1.355613	-0.375840
C	2.875324	-0.573208	0.729195
C	4.042600	-1.243868	0.424940
C	4.861271	0.686511	-0.671834
C	5.052250	-0.619811	-0.278703
H	-1.537678	-0.466254	-0.953819
H	-3.135089	-0.501839	1.694038
H	-2.042497	-3.423997	2.154003
H	-0.415746	-2.988144	1.645693
H	-1.357573	-1.887680	2.655305
H	-2.854120	-3.782784	-0.245758
H	-2.536092	-2.544069	-1.461467
H	-1.203539	-3.467786	-0.774839
H	-4.728141	-1.672352	-0.409226
H	1.279670	1.547146	1.747114
H	1.367448	2.448249	0.241242
H	5.969703	-1.143408	-0.514953

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	1.719651
Cl2	C16	1.720172
F3	C19	1.333826
F4	C20	1.334881
F5	C21	1.332837
F6	C22	1.332846
O7	C17	1.428053
O7	C15	1.337547
O8	C15	1.208308
C9	C12	1.507750
C9	C13	1.508634
C9	C11	1.489749
C9	C10	1.524728
C10	C11	1.509403
C10	H24	1.084022
C10	C15	1.472558
C11	C14	1.479550
C11	H25	1.087358
C12	H28	1.087580
C12	H26	1.091364
C12	H27	1.091160
C13	H31	1.091026
C13	H30	1.090293
C13	H29	1.091680
C14	H32	1.084116
C14	C16	1.325051
C17	H34	1.087855
C17	C18	1.500972
C17	H33	1.089725
C18	C19	1.384735
C18	C20	1.387629
C19	C22	1.383742
C20	C21	1.380177
C21	C23	1.379838
C22	C23	1.377499
C23	H35	1.082445

Solvation input


CPCM Dielectric	-0.02302863Eh
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	-2049.15338578	Eh
Nuclear Repulsion	2242.87313413	Eh
Electronic Energy	-4292.02651990	Eh
One Electron Energy	-7282.30272986	Eh
Two Electron Energy	2990.27620996	Eh
Potential Energy	-4092.69695512	Eh
Kinetic Energy	2043.54356934	Eh
Virial Ratio	2.00274514
Dispersion correction	-0.017760758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64694	12.22636	0.57942
y	-20.12529	18.93655	-1.18874
z	8.16798	-8.71264	-0.54466
μ [Debye]			3.63529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15338578	Eh
Final Single Point Energy	-2049.17114653
CPCM Dielectric	-0.02302863	Eh
Nuclear Repulsion	2242.87313413	Eh
Dispersion correction	-0.017760758	Eh

Report data

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