Transfluthrin_CONF62_octanol

Title:	Transfluthrin_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464880
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_CONF62_octanol
Cl	-3.742195	1.957755	1.334607
Cl	-6.154884	0.910361	0.147240
F	3.008452	2.698597	-0.071661
F	2.349858	-1.868597	-0.979468
F	4.259750	-2.492985	0.794712
F	4.933395	2.070319	1.672051
O	0.307584	0.214954	-1.111882
O	-0.002269	-0.987235	-2.976221
C	-1.717717	-1.812828	0.090910
C	-1.611511	-1.146053	-1.265195
C	-2.318557	-0.450208	-0.118033
C	-0.526477	-1.921569	1.010850
C	-2.612641	-3.027641	0.154136
C	-3.768468	-0.245393	-0.223548
C	-0.359989	-0.649372	-1.874734
C	-4.450865	0.742450	0.341747
C	1.549850	0.747797	-1.574008
C	2.621377	0.429155	-0.573496
C	3.301389	1.412925	0.125073
C	2.974129	-0.888996	-0.323535
C	3.959446	-1.211737	0.587233
C	4.298261	1.090115	1.029795
C	4.635716	-0.223051	1.272272
H	-2.259509	-1.581081	-2.018133
H	-1.766359	0.358217	0.345854
H	-0.871762	-2.161739	2.018179
H	0.137413	-2.727816	0.694440
H	0.055345	-1.005453	1.081415
H	-3.056784	-3.126545	1.146353
H	-3.422284	-3.001123	-0.574352
H	-2.032071	-3.931247	-0.040166
H	-4.336587	-0.946976	-0.822934
H	1.420567	1.822595	-1.684082
H	1.814105	0.346981	-2.552404
H	5.414084	-0.473254	1.981753

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	1.721903
Cl2	C16	1.723284
F3	C19	1.333217
F4	C20	1.334009
F5	C21	1.332226
F6	C22	1.332925
O7	C17	1.428533
O7	C15	1.332162
O8	C15	1.206395
C9	C10	1.514889
C9	C13	1.510184
C9	C12	1.509028
C9	C11	1.503795
C10	C11	1.516606
C10	C15	1.478018
C10	H24	1.084466
C11	C14	1.468102
C11	H25	1.083358
C12	H26	1.091611
C12	H28	1.087550
C12	H27	1.091283
C13	H29	1.091577
C13	H31	1.091475
C13	H30	1.089458
C14	H32	1.083624
C14	C16	1.327049
C17	H34	1.089836
C17	H33	1.088127
C17	C18	1.500242
C18	C19	1.384998
C18	C20	1.387241
C19	C22	1.384371
C20	C21	1.380040
C21	C23	1.379898
C22	C23	1.377344
C23	H35	1.082507

Solvation input


CPCM Dielectric	-0.02127244Eh
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	-2049.16567273	Eh
Nuclear Repulsion	2243.89170490	Eh
Electronic Energy	-4293.05737764	Eh
One Electron Energy	-7283.58650809	Eh
Two Electron Energy	2990.52913045	Eh
Potential Energy	-4092.69888853	Eh
Kinetic Energy	2043.53321580	Eh
Virial Ratio	2.00275623
Dispersion correction	-0.017909856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45802	9.01561	0.55760
y	-19.57871	19.09373	-0.48498
z	-3.72586	4.50325	0.77739
μ [Debye]			2.72631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16567273	Eh
Final Single Point Energy	-2049.18358259
CPCM Dielectric	-0.02127244	Eh
Nuclear Repulsion	2243.8917049	Eh
Dispersion correction	-0.017909856	Eh

Report data

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