Transfluthrin_CONF14_octanol

Title:	Transfluthrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403373
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_CONF14_octanol
Cl	-3.879551	1.782737	-0.742975
Cl	-6.309533	0.313032	-0.211549
F	2.850628	2.486274	0.204694
F	2.482788	-1.852387	-1.580474
F	4.224612	-2.742404	0.244914
F	4.599222	1.597042	2.003170
O	0.353814	0.108452	-1.583442
O	0.017017	1.116697	0.381073
C	-1.574619	-1.681783	0.635302
C	-1.515094	-0.554989	-0.387801
C	-2.434921	-0.470419	0.797936
C	-0.432584	-1.897741	1.595563
C	-2.200083	-2.964957	0.148180
C	-3.900970	-0.532296	0.608550
C	-0.330353	0.322433	-0.457658
C	-4.599758	0.393620	-0.031697
C	1.589537	0.804411	-1.742713
C	2.609624	0.341222	-0.741398
C	3.174926	1.195234	0.191548
C	2.992745	-0.990941	-0.699718
C	3.895567	-1.451024	0.239262
C	4.086215	0.735725	1.124953
C	4.453522	-0.591933	1.162643
H	-1.960114	-0.795385	-1.347584
H	-2.116743	0.223355	1.572834
H	-0.016222	-0.970423	1.985790
H	-0.774672	-2.484274	2.450332
H	0.376339	-2.456258	1.119420
H	-2.612350	-3.534690	0.983723
H	-3.003851	-2.795900	-0.569337
H	-1.451693	-3.592177	-0.339524
H	-4.445725	-1.363528	1.041951
H	1.437311	1.881805	-1.686942
H	1.915250	0.574100	-2.756136
H	5.163341	-0.951283	1.896793

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	1.718796
Cl2	C16	1.721096
F3	C19	1.331212
F4	C20	1.333370
F5	C21	1.332653
F6	C22	1.332782
O7	C17	1.427143
O7	C15	1.334639
O8	C15	1.206230
C9	C13	1.508320
C9	C12	1.507642
C9	C11	1.494648
C9	C10	1.523137
C10	H24	1.084904
C10	C15	1.475927
C10	C11	1.503066
C11	H25	1.087670
C11	C14	1.479525
C12	H26	1.088831
C12	H27	1.091639
C12	H28	1.092250
C13	H29	1.092104
C13	H30	1.090621
C13	H31	1.091489
C14	C16	1.324968
C14	H32	1.084224
C17	C18	1.502582
C17	H34	1.089109
C17	H33	1.089523
C18	C19	1.385385
C18	C20	1.386787
C19	C22	1.383055
C20	C21	1.381466
C21	C23	1.379124
C22	C23	1.378046
C23	H35	1.082567

Solvation input


CPCM Dielectric	-0.02064334Eh
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	-2049.16628603	Eh
Nuclear Repulsion	2286.05747051	Eh
Electronic Energy	-4335.22375654	Eh
One Electron Energy	-7368.90846039	Eh
Two Electron Energy	3033.68470385	Eh
Potential Energy	-4092.72118415	Eh
Kinetic Energy	2043.55489812	Eh
Virial Ratio	2.00274590
Dispersion correction	-0.018976251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.14447	6.58354	0.43906
y	-17.31074	15.90869	-1.40206
z	4.57411	-4.78182	-0.20770
μ [Debye]			3.77154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16628603	Eh
Final Single Point Energy	-2049.18526228
CPCM Dielectric	-0.02064334	Eh
Nuclear Repulsion	2286.05747051	Eh
Dispersion correction	-0.018976251	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License