Cyfluthrin_CONF169_octanol

Title:	Cyfluthrin_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455062
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_CONF169_octanol
Cl	-4.531120	4.461920	1.223014
Cl	-4.121529	6.499426	-0.775669
F	2.147116	-4.510676	-1.481363
O	0.843912	1.492877	-0.357644
O	-0.861281	0.760783	0.889637
O	1.095246	-4.076877	0.992102
N	4.047345	1.968472	0.307391
C	-2.563664	1.609094	-1.587645
C	-2.619379	2.713428	-0.573726
C	-1.273416	2.162237	-1.012060
C	-2.809774	1.910976	-3.046221
C	-3.081098	0.252607	-1.175626
C	-2.966362	4.090349	-0.945006
C	-0.462013	1.398364	-0.049978
C	-3.760973	4.897680	-0.253668
C	1.750043	0.731591	0.435085
C	1.874398	-0.680584	-0.079133
C	3.029778	1.438071	0.350576
C	1.464138	-1.742114	0.716570
C	2.374004	-0.917433	-1.354429
C	1.554074	-3.038743	0.240218
C	2.469556	-2.212091	-1.836405
C	2.057722	-3.256077	-1.035429
C	1.987172	-4.999751	1.474346
C	3.349496	-4.756236	1.576973
C	1.447979	-6.208688	1.895746
C	4.174794	-5.746194	2.095643
C	2.285106	-7.182917	2.415438
C	3.652889	-6.960412	2.514460
H	-2.935077	2.398755	0.414525
H	-0.700325	2.782823	-1.691319
H	-2.417549	1.102349	-3.665330
H	-3.880111	1.989978	-3.245148
H	-2.337069	2.833282	-3.381741
H	-2.505656	-0.546742	-1.645727
H	-3.068924	0.091926	-0.100534
H	-4.115709	0.149132	-1.507251
H	-2.545761	4.490182	-1.860004
H	1.451229	0.727695	1.487476
H	1.070112	-1.570392	1.710972
H	2.698360	-0.097870	-1.983696
H	2.859425	-2.410745	-2.826125
H	3.778479	-3.811080	1.268709
H	0.382286	-6.382366	1.813129
H	5.237555	-5.556205	2.173016
H	1.862815	-8.125254	2.739767
H	4.303785	-7.725762	2.915720

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	1.721512
Cl2	C15	1.722810
F3	C23	1.334491
O4	C14	1.345002
O4	C16	1.424447
O5	C14	1.203661
O6	C24	1.371053
O6	C21	1.361461
N7	C18	1.148317
C8	C11	1.509684
C8	C12	1.509157
C8	C10	1.517236
C8	C9	1.500230
C9	C13	1.467705
C9	H30	1.084124
C9	C10	1.519067
C10	H31	1.083953
C10	C14	1.472236
C11	H34	1.089345
C11	H33	1.091529
C11	H32	1.091336
C12	H37	1.091376
C12	H35	1.091369
C12	H36	1.087101
C13	C15	1.327079
C13	H38	1.083510
C16	C18	1.464233
C16	H39	1.093998
C16	C17	1.508019
C17	C20	1.389994
C17	C19	1.388633
C19	C21	1.384286
C19	H40	1.083319
C20	C22	1.384764
C20	H41	1.082990
C21	C23	1.388586
C22	C23	1.378795
C22	H42	1.082131
C24	C26	1.389185
C24	C25	1.387717
C25	C27	1.389299
C25	H43	1.082762
C26	C28	1.385635
C26	H44	1.082909
C27	C29	1.386405
C27	H45	1.082379
C28	C29	1.389296
C28	H46	1.082367
C29	H47	1.081867

Solvation input


CPCM Dielectric	-0.03191464Eh
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	-2149.93950221	Eh
Nuclear Repulsion	2831.81258781	Eh
Electronic Energy	-4981.75209002	Eh
One Electron Energy	-8576.71036529	Eh
Two Electron Energy	3594.95827527	Eh
Potential Energy	-4293.40391434	Eh
Kinetic Energy	2143.46441213	Eh
Virial Ratio	2.00302085
Dispersion correction	-0.023202918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63727	-10.04603	-0.40876
y	-27.86641	27.09903	-0.76738
z	-6.68801	5.39779	-1.29021
μ [Debye]			3.95460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93950221	Eh
Final Single Point Energy	-2149.96270513
CPCM Dielectric	-0.03191464	Eh
Nuclear Repulsion	2831.81258781	Eh
Dispersion correction	-0.023202918	Eh

Report data

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