Transfluthrin_CONF63_octanol

Title:	Transfluthrin_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443447
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_CONF63_octanol
Cl	-1.637675	-0.525158	1.854797
Cl	-4.318385	0.163491	2.683116
F	3.474674	1.812354	-1.952163
F	1.626784	-1.425212	0.914812
F	2.854402	-0.272079	2.998720
F	4.694018	2.954674	0.123696
O	0.427158	-0.165516	-1.627703
O	-0.237314	-2.304555	-1.737404
C	-3.051663	-0.975652	-2.237198
C	-1.835549	-0.551076	-1.425945
C	-2.922897	-1.403655	-0.815644
C	-2.936396	-2.016584	-3.321713
C	-4.009565	0.139765	-2.579670
C	-3.771614	-0.844412	0.258832
C	-0.492686	-1.131634	-1.614379
C	-3.304519	-0.455328	1.436373
C	1.812893	-0.498259	-1.729475
C	2.526803	0.149188	-0.580470
C	3.313471	1.277066	-0.742021
C	2.385305	-0.348649	0.706707
C	3.013836	0.247354	1.781888
C	3.944878	1.873663	0.334997
C	3.802014	1.366543	1.607572
H	-1.833120	0.494472	-1.139700
H	-2.652338	-2.446929	-0.670996
H	-2.515747	-1.586892	-4.232561
H	-2.324948	-2.869089	-3.036242
H	-3.929771	-2.396222	-3.567839
H	-4.056070	0.907589	-1.806488
H	-3.711283	0.627458	-3.509398
H	-5.019111	-0.251161	-2.722893
H	-4.840537	-0.774005	0.092333
H	2.176111	-0.119991	-2.683295
H	1.969668	-1.576310	-1.725129
H	4.293579	1.833867	2.451297

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	1.719978
Cl2	C16	1.721984
F3	C19	1.333028
F4	C20	1.333285
F5	C21	1.332633
F6	C22	1.332082
O7	C15	1.334044
O7	C17	1.428754
O8	C15	1.206687
C9	C11	1.490162
C9	C12	1.507647
C9	C10	1.522278
C9	C13	1.509642
C10	H24	1.084026
C10	C11	1.510524
C10	C15	1.475072
C11	H25	1.087449
C11	C14	1.479044
C12	H26	1.091432
C12	H28	1.091557
C12	H27	1.087257
C13	H30	1.091426
C13	H29	1.090654
C13	H31	1.092025
C14	H32	1.084101
C14	C16	1.325204
C17	H33	1.088479
C17	H34	1.089399
C17	C18	1.499689
C18	C19	1.384577
C18	C20	1.387331
C19	C22	1.383680
C20	C21	1.380683
C21	C23	1.379926
C22	C23	1.377326
C23	H35	1.082543

Solvation input


CPCM Dielectric	-0.01977102Eh
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	-2049.16548843	Eh
Nuclear Repulsion	2290.91013223	Eh
Electronic Energy	-4340.07562065	Eh
One Electron Energy	-7378.59751631	Eh
Two Electron Energy	3038.52189566	Eh
Potential Energy	-4092.71570320	Eh
Kinetic Energy	2043.55021478	Eh
Virial Ratio	2.00274780
Dispersion correction	-0.017956323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66405	24.24442	-0.41964
y	-9.51597	10.17435	0.65838
z	-29.45067	28.59706	-0.85361
μ [Debye]			2.94038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16548843	Eh
Final Single Point Energy	-2049.18344475
CPCM Dielectric	-0.01977102	Eh
Nuclear Repulsion	2290.91013223	Eh
Dispersion correction	-0.017956323	Eh

Report data

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