Cyfluthrin_CONF285_octanol

Title:	Cyfluthrin_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455108
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF285_octanol
Cl	-2.577623	3.502859	-2.475917
Cl	-5.236644	4.280320	-1.655401
F	4.453212	-1.953571	2.562077
O	0.031422	0.569541	-1.044294
O	0.843464	2.454431	-0.163631
O	2.165246	-3.121016	1.962515
N	1.006059	-1.441127	-3.481796
C	-1.734447	2.265825	1.619969
C	-1.948242	3.250965	0.524736
C	-1.453810	1.865105	0.175699
C	-2.935064	1.598052	2.244093
C	-0.602444	2.485405	2.592197
C	-3.304840	3.658926	0.097888
C	-0.083904	1.704800	-0.332059
C	-3.658191	3.798150	-1.171482
C	1.334649	0.255001	-1.521613
C	2.194529	-0.344399	-0.437084
C	1.128940	-0.696373	-2.616410
C	1.753485	-1.481421	0.232167
C	3.395872	0.253254	-0.089639
C	2.527231	-2.032659	1.238453
C	4.168554	-0.285560	0.929670
C	3.727953	-1.417981	1.577012
C	1.561865	-4.186727	1.345016
C	0.571967	-4.842850	2.060624
C	1.949328	-4.634224	0.089082
C	-0.039232	-5.959513	1.509485
C	1.319632	-5.744998	-0.453660
C	0.324991	-6.411031	0.249126
H	-1.196267	4.032680	0.445304
H	-2.179380	1.186260	-0.257565
H	-3.729804	1.399108	1.524356
H	-2.651333	0.644691	2.692968
H	-3.350907	2.224365	3.035989
H	-0.980094	3.002801	3.476191
H	-0.181254	1.534401	2.923219
H	0.205442	3.089669	2.185756
H	-4.046215	3.876950	0.858245
H	1.824960	1.135979	-1.947552
H	0.808484	-1.942688	-0.031499
H	3.735222	1.141022	-0.606981
H	5.107495	0.169890	1.215981
H	0.287520	-4.483718	3.041303
H	2.731521	-4.132760	-0.466901
H	-0.809828	-6.472742	2.069587
H	1.616912	-6.092772	-1.434152
H	-0.159226	-7.277606	-0.180854

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	C15	1.719411
Cl2	C15	1.719936
F3	C23	1.335369
O4	C14	1.345136
O4	C16	1.423084
O5	C14	1.204295
O6	C21	1.356400
O6	C24	1.371537
N7	C18	1.148325
C8	C9	1.488538
C8	C12	1.508268
C8	C11	1.508951
C8	C10	1.524877
C9	C13	1.479523
C9	H30	1.087591
C9	C10	1.512249
C10	H31	1.083974
C10	C14	1.469748
C11	H34	1.091922
C11	H33	1.091279
C11	H32	1.090510
C12	H35	1.091679
C12	H37	1.087662
C12	H36	1.091506
C13	C15	1.324968
C13	H38	1.084119
C16	C17	1.508270
C16	H39	1.094510
C16	C18	1.464926
C17	C19	1.391128
C17	C20	1.386049
C19	H40	1.084119
C19	C21	1.383892
C20	C22	1.387930
C20	H41	1.082097
C21	C23	1.390750
C22	C23	1.376793
C22	H42	1.082136
C24	C25	1.386539
C24	C26	1.388435
C25	H43	1.082413
C25	C27	1.387175
C26	H44	1.082778
C26	C28	1.387409
C27	H45	1.082098
C27	C29	1.387455
C28	C29	1.388099
C28	H46	1.081983
C29	H47	1.081805

Solvation input


CPCM Dielectric	-0.03078095Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93714977	Eh
Nuclear Repulsion	2936.57988080	Eh
Electronic Energy	-5086.51703057	Eh
One Electron Energy	-8786.64064265	Eh
Two Electron Energy	3700.12361208	Eh
Potential Energy	-4293.42668982	Eh
Kinetic Energy	2143.48954006	Eh
Virial Ratio	2.00300800
Dispersion correction	-0.024730200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94242	-4.52579	-0.58337
y	-15.39623	15.97072	0.57449
z	20.47829	-18.95686	1.52143
μ [Debye]			4.39158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93714977	Eh
Final Single Point Energy	-2149.96187997
CPCM Dielectric	-0.03078095	Eh
Nuclear Repulsion	2936.5798808	Eh
Dispersion correction	-0.024730200	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License