Transfluthrin_CONF38_octanol

Title:	Transfluthrin_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403358
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_CONF38_octanol
Cl	-3.781228	1.873610	-0.471127
Cl	-5.973874	0.485221	-1.739429
F	3.538138	2.603106	-0.857980
F	1.979964	-1.191556	1.450566
F	4.258039	-2.470106	0.880052
F	5.816599	1.332800	-1.396687
O	0.319921	0.682879	0.079785
O	-0.743164	0.509883	2.047981
C	-2.000749	-1.992509	0.563051
C	-1.601761	-0.594189	0.107929
C	-2.974879	-0.868821	0.669947
C	-1.435289	-2.588209	1.827742
C	-2.166876	-3.000133	-0.547732
C	-4.157596	-0.767711	-0.213567
C	-0.660703	0.243112	0.874766
C	-4.579863	0.374306	-0.736861
C	1.396004	1.433843	0.639236
C	2.685913	0.740087	0.309910
C	3.692825	1.353872	-0.416641
C	2.914087	-0.560466	0.737047
C	4.091223	-1.220481	0.447474
C	4.877116	0.695691	-0.698608
C	5.089775	-0.597292	-0.273087
H	-1.532567	-0.477304	-0.967826
H	-3.134948	-0.489477	1.676611
H	-1.359663	-1.873681	2.644665
H	-2.079487	-3.401982	2.166919
H	-0.443758	-3.009011	1.651522
H	-2.544548	-2.553630	-1.468368
H	-1.210296	-3.471600	-0.780194
H	-2.859594	-3.790233	-0.250087
H	-4.729521	-1.664312	-0.425210
H	1.288711	1.543081	1.718645
H	1.363338	2.430750	0.204012
H	6.016435	-1.110615	-0.496592

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	1.719402
Cl2	C16	1.720672
F3	C19	1.333902
F4	C20	1.334155
F5	C21	1.332859
F6	C22	1.332610
O7	C17	1.426495
O7	C15	1.336792
O8	C15	1.205985
C9	C12	1.507994
C9	C13	1.508888
C9	C11	1.490983
C9	C10	1.523688
C10	C11	1.508887
C10	H24	1.084296
C10	C15	1.474687
C11	C14	1.479743
C11	H25	1.087610
C12	H26	1.087949
C12	H27	1.091906
C12	H28	1.091449
C13	H30	1.091497
C13	H29	1.090675
C13	H31	1.092112
C14	H32	1.084336
C14	C16	1.325273
C17	H34	1.088260
C17	C18	1.501206
C17	H33	1.090215
C18	C19	1.385092
C18	C20	1.387785
C19	C22	1.383927
C20	C21	1.380261
C21	C23	1.380101
C22	C23	1.377714
C23	H35	1.082660

Solvation input


CPCM Dielectric	-0.01923972Eh
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	-2049.16561726	Eh
Nuclear Repulsion	2239.00745607	Eh
Electronic Energy	-4288.17307333	Eh
One Electron Energy	-7274.52542060	Eh
Two Electron Energy	2986.35234727	Eh
Potential Energy	-4092.70282848	Eh
Kinetic Energy	2043.53721121	Eh
Virial Ratio	2.00275425
Dispersion correction	-0.017672547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.81786	12.37656	0.55870
y	-20.18751	19.06607	-1.12144
z	8.22033	-8.69596	-0.47564
μ [Debye]			3.40640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16561726	Eh
Final Single Point Energy	-2049.18328981
CPCM Dielectric	-0.01923972	Eh
Nuclear Repulsion	2239.00745607	Eh
Dispersion correction	-0.017672547	Eh

Report data

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