Transfluthrin_CONF64_octanol

Title:	Transfluthrin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407481
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_CONF64_octanol
Cl	-1.309742	1.718796	0.115449
Cl	-3.787319	2.895238	-0.782057
F	1.257945	0.380750	1.757661
F	3.735761	-1.693264	-1.663593
F	5.060050	0.584255	-2.078188
F	2.575288	2.666541	1.320670
O	0.352409	-1.812172	-0.153893
O	-0.543988	-2.116261	1.880237
C	-3.261823	-2.159705	0.333717
C	-1.925960	-1.503141	0.025690
C	-2.994456	-0.774405	0.813201
C	-3.366355	-3.276431	1.342387
C	-4.163341	-2.352085	-0.861819
C	-3.650477	0.409905	0.216635
C	-0.667117	-1.849925	0.710586
C	-3.003646	1.520712	-0.105742
C	1.689249	-1.991246	0.316789
C	2.459596	-0.726498	0.067184
C	2.192442	0.416574	0.807252
C	3.436340	-0.634095	-0.910963
C	4.123992	0.546780	-1.130093
C	2.871787	1.596976	0.583039
C	3.848562	1.674424	-0.388407
H	-1.802149	-1.191877	-1.005182
H	-2.787705	-0.683333	1.877028
H	-3.002388	-4.215927	0.922484
H	-2.816012	-3.081548	2.259422
H	-4.413091	-3.423498	1.614631
H	-5.209661	-2.385822	-0.551456
H	-4.060950	-1.556118	-1.600445
H	-3.938218	-3.295559	-1.362253
H	-4.722363	0.383105	0.055693
H	2.116716	-2.825782	-0.234858
H	1.709796	-2.253657	1.374066
H	4.384723	2.598379	-0.563682

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	1.719731
Cl2	C16	1.720717
F3	C19	1.333359
F4	C20	1.333396
F5	C21	1.332851
F6	C22	1.332659
O7	C17	1.428548
O7	C15	1.337229
O8	C15	1.205893
C9	C13	1.509653
C9	C12	1.508449
C9	C11	1.490116
C9	C10	1.520029
C10	H24	1.083933
C10	C11	1.514237
C10	C15	1.474458
C11	H25	1.087551
C11	C14	1.479474
C12	H26	1.091533
C12	H27	1.087111
C12	H28	1.091514
C13	H30	1.090695
C13	H31	1.091448
C13	H29	1.091902
C14	H32	1.084233
C14	C16	1.325221
C17	H34	1.089549
C17	C18	1.501774
C17	H33	1.087885
C18	C20	1.385402
C18	C19	1.387691
C19	C22	1.380264
C20	C21	1.383961
C21	C23	1.377513
C22	C23	1.379781
C23	H35	1.082535

Solvation input


CPCM Dielectric	-0.01984947Eh
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	-2049.16451104	Eh
Nuclear Repulsion	2318.65458452	Eh
Electronic Energy	-4367.81909555	Eh
One Electron Energy	-7434.17627650	Eh
Two Electron Energy	3066.35718094	Eh
Potential Energy	-4092.71028395	Eh
Kinetic Energy	2043.54577291	Eh
Virial Ratio	2.00274950
Dispersion correction	-0.018512145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.91924	27.45492	-0.46432
y	-28.70348	28.05208	-0.65140
z	3.93652	-4.59702	-0.66050
μ [Debye]			2.63683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16451104	Eh
Final Single Point Energy	-2049.18302318
CPCM Dielectric	-0.01984947	Eh
Nuclear Repulsion	2318.65458452	Eh
Dispersion correction	-0.018512145	Eh

Report data

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