Cyfluthrin_CONF22_octanol

Title:	Cyfluthrin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455088
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_CONF22_octanol
Cl	-2.408881	-0.668178	-1.609981
Cl	-4.412875	-1.126445	0.412663
F	3.501498	-3.085762	0.660861
O	1.085799	2.588339	-0.169382
O	1.295005	2.445109	2.046516
O	1.501188	-2.416621	-1.020600
N	3.085039	3.012806	-2.757020
C	-1.809265	3.406945	0.267319
C	-1.732836	1.923685	0.055133
C	-0.880812	2.583313	1.134363
C	-2.996933	4.001490	0.987201
C	-1.286475	4.310021	-0.825641
C	-2.793549	1.001973	0.476606
C	0.589489	2.542781	1.075089
C	-3.146148	-0.109023	-0.159586
C	2.474859	2.326700	-0.311803
C	2.785894	0.868494	-0.077420
C	2.797329	2.714542	-1.686143
C	1.997245	-0.105328	-0.680989
C	3.823920	0.502386	0.764734
C	2.243363	-1.440640	-0.427522
C	4.086812	-0.837439	1.009677
C	3.286272	-1.791443	0.420521
C	0.406636	-2.908991	-0.358822
C	-0.102552	-2.349290	0.805044
C	-0.200403	-4.016745	-0.937350
C	-1.231827	-2.912468	1.386088
C	-1.324639	-4.566033	-0.343090
C	-1.848311	-4.017740	0.820855
H	-1.191211	1.629312	-0.835696
H	-1.228766	2.442630	2.151384
H	-2.749179	4.997555	1.358187
H	-3.844114	4.102921	0.306538
H	-3.323038	3.410838	1.842635
H	-2.123012	4.650331	-1.438668
H	-0.808211	5.196502	-0.405101
H	-0.577805	3.825172	-1.492115
H	-3.333349	1.232527	1.387431
H	3.072580	2.955400	0.355993
H	1.182707	0.158541	-1.345703
H	4.433008	1.260625	1.239585
H	4.894025	-1.135950	1.665516
H	0.354642	-1.482241	1.264316
H	0.208714	-4.443207	-1.844873
H	-1.629415	-2.473317	2.291950
H	-1.793019	-5.430761	-0.795545
H	-2.727131	-4.448872	1.281609

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	1.720425
Cl2	C15	1.722560
F3	C23	1.333922
O4	C16	1.420643
O4	C14	1.340562
O5	C14	1.204559
O6	C24	1.370556
O6	C21	1.362022
N7	C18	1.148267
C8	C9	1.500308
C8	C12	1.511098
C8	C10	1.513988
C8	C11	1.510718
C9	H30	1.083323
C9	C10	1.525055
C9	C13	1.467073
C10	H31	1.084064
C10	C14	1.472053
C11	H33	1.091470
C11	H32	1.091402
C11	H34	1.089487
C12	H37	1.086959
C12	H36	1.091531
C12	H35	1.091516
C13	H38	1.083578
C13	C15	1.327923
C16	C17	1.509319
C16	C18	1.463974
C16	H39	1.094754
C17	C19	1.390896
C17	C20	1.385914
C19	H40	1.083948
C19	C21	1.381259
C20	H41	1.082311
C20	C22	1.387170
C21	C23	1.389208
C22	C23	1.377713
C22	H42	1.082047
C24	C26	1.389356
C24	C25	1.388208
C25	H43	1.082465
C25	C27	1.389260
C26	H44	1.082979
C26	C28	1.385196
C27	C29	1.386062
C27	H45	1.082366
C28	H46	1.082520
C28	C29	1.389110
C29	H47	1.081894

Solvation input


CPCM Dielectric	-0.03399044Eh
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	-2149.93648815	Eh
Nuclear Repulsion	3142.18841437	Eh
Electronic Energy	-5292.12490252	Eh
One Electron Energy	-9197.58182658	Eh
Two Electron Energy	3905.45692406	Eh
Potential Energy	-4293.40889236	Eh
Kinetic Energy	2143.47240421	Eh
Virial Ratio	2.00301571
Dispersion correction	-0.029899761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90441	2.97417	-0.93024
y	21.00164	-19.79949	1.20216
z	7.76233	-6.20178	1.56056
μ [Debye]			5.53731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93648815	Eh
Final Single Point Energy	-2149.96638791
CPCM Dielectric	-0.03399044	Eh
Nuclear Repulsion	3142.18841437	Eh
Dispersion correction	-0.029899761	Eh

Report data

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