Cyfluthrin_CONF173_octanol

Title:	Cyfluthrin_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455065
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_CONF173_octanol
Cl	-4.271786	4.790941	0.973731
Cl	-4.152525	6.261330	-1.505484
F	2.602253	-4.414477	-1.227549
O	0.885439	1.463554	-0.438659
O	-0.667299	1.115326	1.138918
O	1.008100	-3.855717	0.915311
N	4.008305	2.412664	0.108119
C	-2.609564	1.285128	-1.306243
C	-2.616574	2.599214	-0.582272
C	-1.295219	1.980890	-1.003642
C	-2.996480	1.221725	-2.764180
C	-3.031200	0.058544	-0.534222
C	-3.031778	3.848017	-1.231507
C	-0.374901	1.478325	0.029199
C	-3.724035	4.824002	-0.657463
C	1.900430	0.896882	0.388731
C	2.160044	-0.529209	-0.022917
C	3.078031	1.749290	0.219956
C	1.541268	-1.553853	0.684566
C	2.935476	-0.825587	-1.136744
C	1.686051	-2.866844	0.273282
C	3.098535	-2.140017	-1.545033
C	2.467702	-3.143375	-0.841996
C	1.702284	-4.849112	1.555828
C	3.005147	-4.691380	2.007036
C	1.011606	-6.033736	1.774149
C	3.617416	-5.742486	2.677942
C	1.635545	-7.070157	2.449955
C	2.941780	-6.932690	2.902320
H	-2.830844	2.526187	0.477960
H	-0.807654	2.427519	-1.862632
H	-2.617604	0.301226	-3.211645
H	-4.082771	1.219350	-2.871199
H	-2.603964	2.051230	-3.351123
H	-2.485721	-0.823709	-0.874889
H	-2.888637	0.151354	0.539617
H	-4.093303	-0.126028	-0.705372
H	-2.743071	4.001647	-2.264515
H	1.618659	0.941526	1.444406
H	0.932982	-1.339347	1.554840
H	3.423437	-0.039579	-1.699447
H	3.702709	-2.382734	-2.409352
H	3.545785	-3.765377	1.854241
H	-0.004553	-6.139636	1.415002
H	4.633458	-5.619986	3.030560
H	1.096454	-7.993891	2.616577
H	3.426942	-7.745882	3.425642

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	1.721022
Cl2	C15	1.722979
F3	C23	1.335086
O4	C14	1.344458
O4	C16	1.426849
O5	C14	1.203637
O6	C24	1.370761
O6	C21	1.360033
N7	C18	1.148034
C8	C11	1.509736
C8	C12	1.509404
C8	C10	1.517615
C8	C9	1.500335
C9	C10	1.518505
C9	H30	1.084129
C9	C13	1.467450
C10	C14	1.471841
C10	H31	1.084002
C11	H32	1.091371
C11	H33	1.091552
C11	H34	1.089334
C12	H37	1.091523
C12	H36	1.087230
C12	H35	1.091775
C13	H38	1.083540
C13	C15	1.327137
C16	C18	1.463499
C16	H39	1.093544
C16	C17	1.506847
C17	C20	1.389153
C17	C19	1.390436
C19	C21	1.383496
C19	H40	1.083237
C20	C22	1.386007
C20	H41	1.082843
C21	C23	1.389710
C22	C23	1.378020
C22	H42	1.082121
C24	C26	1.388537
C24	C25	1.387775
C25	H43	1.083105
C25	C27	1.389177
C26	C28	1.385706
C26	H44	1.082950
C27	H45	1.082445
C27	C29	1.386872
C28	C29	1.389166
C28	H46	1.082435
C29	H47	1.081910

Solvation input


CPCM Dielectric	-0.03081600Eh
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	-2149.93918746	Eh
Nuclear Repulsion	2836.49149020	Eh
Electronic Energy	-4986.43067766	Eh
One Electron Energy	-8585.97868480	Eh
Two Electron Energy	3599.54800714	Eh
Potential Energy	-4293.40343932	Eh
Kinetic Energy	2143.46425186	Eh
Virial Ratio	2.00302078
Dispersion correction	-0.023117062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91038	-7.31452	-0.40413
y	-31.14924	29.73756	-1.41168
z	-1.52286	0.47557	-1.04729
μ [Debye]			4.58439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93918746	Eh
Final Single Point Energy	-2149.96230452
CPCM Dielectric	-0.030816	Eh
Nuclear Repulsion	2836.4914902	Eh
Dispersion correction	-0.023117062	Eh

Report data

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