Transfluthrin_CONF52_octanol

Title:	Transfluthrin_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406241
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_CONF52_octanol
Cl	-2.032829	0.522450	2.232901
Cl	-4.852333	0.910054	1.764058
F	4.079242	-1.340675	-0.644141
F	0.798472	2.025226	-0.711548
F	1.749201	2.991980	1.604572
F	5.031083	-0.364824	1.653329
O	0.486625	-0.687896	-1.628963
O	-0.339402	-0.248675	-3.658539
C	-2.120455	-2.325172	-1.315056
C	-1.818838	-0.993672	-1.970758
C	-2.086942	-1.078386	-0.477618
C	-1.030305	-3.346910	-1.101938
C	-3.444565	-2.954191	-1.677288
C	-3.303416	-0.460586	0.062565
C	-0.498746	-0.607380	-2.517001
C	-3.376348	0.225418	1.196724
C	1.795878	-0.242818	-1.988189
C	2.404127	0.311538	-0.735626
C	3.491840	-0.270944	-0.108764
C	1.839230	1.426312	-0.132887
C	2.333654	1.929558	1.052990
C	3.991073	0.237687	1.077622
C	3.417762	1.340343	1.670967
H	-2.627325	-0.606578	-2.581131
H	-1.208856	-0.984734	0.149461
H	-0.106607	-2.922742	-0.715554
H	-1.368301	-4.095414	-0.383114
H	-0.801233	-3.867475	-2.033756
H	-3.820892	-3.558447	-0.849686
H	-4.211596	-2.224628	-1.934023
H	-3.324172	-3.612302	-2.539502
H	-4.222277	-0.560648	-0.502838
H	1.755227	0.519440	-2.767316
H	2.368376	-1.083453	-2.378418
H	3.809520	1.737989	2.598426

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	1.722479
Cl2	C16	1.723115
F3	C19	1.332664
F4	C20	1.332938
F5	C21	1.332129
F6	C22	1.332696
O7	C15	1.328928
O7	C17	1.428734
O8	C15	1.207132
C9	C11	1.502299
C9	C12	1.509237
C9	C13	1.510015
C9	C10	1.514533
C10	C15	1.479948
C10	C11	1.519383
C10	H24	1.084458
C11	H25	1.083067
C11	C14	1.467407
C12	H27	1.091425
C12	H28	1.091672
C12	H26	1.087396
C13	H31	1.091338
C13	H30	1.089271
C13	H29	1.091637
C14	H32	1.083512
C14	C16	1.327493
C17	H34	1.089358
C17	H33	1.090747
C17	C18	1.498730
C18	C20	1.387488
C18	C19	1.383966
C19	C22	1.383998
C20	C21	1.379861
C21	C23	1.379986
C22	C23	1.377169
C23	H35	1.082486

Solvation input


CPCM Dielectric	-0.02163780Eh
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	-2049.16617277	Eh
Nuclear Repulsion	2290.04350992	Eh
Electronic Energy	-4339.20968269	Eh
One Electron Energy	-7376.05314918	Eh
Two Electron Energy	3036.84346648	Eh
Potential Energy	-4092.70607618	Eh
Kinetic Energy	2043.53990341	Eh
Virial Ratio	2.00275320
Dispersion correction	-0.017601043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.26783	14.48368	0.21585
y	-24.89034	23.85632	-1.03402
z	-20.22250	20.45708	0.23458
μ [Debye]			2.75034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16617277	Eh
Final Single Point Energy	-2049.18377381
CPCM Dielectric	-0.0216378	Eh
Nuclear Repulsion	2290.04350992	Eh
Dispersion correction	-0.017601043	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License