Transfluthrin_CONF25_octanol

Title:	Transfluthrin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403367
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_CONF25_octanol
Cl	-2.971431	-2.628668	0.943768
Cl	-4.675460	-0.898058	2.499596
F	4.086814	1.395382	-1.812867
F	1.142130	-1.221384	0.766651
F	2.558798	-0.648810	2.955041
F	5.534601	1.903200	0.373576
O	0.359888	-0.081266	-1.600731
O	0.598475	2.128731	-1.421289
C	-2.636055	0.718033	-2.016157
C	-1.548999	1.195642	-1.076853
C	-2.359948	-0.042147	-0.747448
C	-2.285515	0.050738	-3.323449
C	-3.858169	1.598545	-2.115505
C	-3.273814	-0.001983	0.400534
C	-0.103394	1.147149	-1.385871
C	-3.589709	-1.037279	1.168523
C	1.757260	-0.236451	-1.819879
C	2.562260	0.080450	-0.589280
C	3.693446	0.878629	-0.647770
C	2.210896	-0.432958	0.650903
C	2.948199	-0.145488	1.783763
C	4.443994	1.145042	0.482814
C	4.076762	0.643016	1.712422
H	-1.803538	2.094678	-0.526024
H	-1.847112	-0.984465	-0.896079
H	-1.978801	0.789951	-4.066329
H	-1.491776	-0.688294	-3.234442
H	-3.163555	-0.464600	-3.717705
H	-4.739714	1.003488	-2.361819
H	-4.069754	2.143404	-1.196113
H	-3.726815	2.338833	-2.906784
H	-3.729380	0.947436	0.655936
H	2.082385	0.363647	-2.669144
H	1.884579	-1.283751	-2.092192
H	4.661786	0.858650	2.597427

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	1.722005
Cl2	C16	1.723367
F3	C19	1.333875
F4	C20	1.333144
F5	C21	1.332988
F6	C22	1.332727
O7	C17	1.422939
O7	C15	1.330338
O8	C15	1.207219
C9	C13	1.509548
C9	C10	1.513966
C9	C12	1.509031
C9	C11	1.504570
C10	H24	1.084651
C10	C11	1.516004
C10	C15	1.479060
C11	C14	1.467865
C11	H25	1.083077
C12	H27	1.088169
C12	H28	1.091772
C12	H26	1.091962
C13	H30	1.089459
C13	H31	1.091514
C13	H29	1.091735
C14	C16	1.327190
C14	H32	1.083590
C17	H33	1.089530
C17	H34	1.089588
C17	C18	1.504269
C18	C20	1.387479
C18	C19	1.385674
C19	C22	1.382938
C20	C21	1.381892
C21	C23	1.378580
C22	C23	1.377979
C23	H35	1.082583

Solvation input


CPCM Dielectric	-0.02247780Eh
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	-2049.16567982	Eh
Nuclear Repulsion	2273.19025830	Eh
Electronic Energy	-4322.35593812	Eh
One Electron Energy	-7342.95100188	Eh
Two Electron Energy	3020.59506376	Eh
Potential Energy	-4092.70321251	Eh
Kinetic Energy	2043.53753269	Eh
Virial Ratio	2.00275412
Dispersion correction	-0.017576050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.92863	18.61450	-0.31413
y	10.00279	-10.29063	-0.28784
z	-26.01353	25.08234	-0.93119
μ [Debye]			2.60290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16567982	Eh
Final Single Point Energy	-2049.18325587
CPCM Dielectric	-0.0224778	Eh
Nuclear Repulsion	2273.1902583	Eh
Dispersion correction	-0.017576050	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License