Cyfluthrin_CONF112_octanol

Title:	Cyfluthrin_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455030
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_CONF112_octanol
Cl	-1.973724	0.025856	-1.083346
Cl	-4.498309	-0.658466	0.141117
F	4.587087	-3.084540	1.183664
O	0.998879	1.842502	0.244308
O	0.373039	3.593998	-0.986556
O	1.971622	-3.068133	0.846444
N	1.578513	1.268709	-3.076988
C	-2.022690	3.864711	1.029919
C	-2.414374	2.840587	0.023003
C	-1.071881	2.722993	0.731910
C	-2.657289	3.814109	2.399135
C	-1.724138	5.268051	0.563431
C	-3.435573	1.802673	0.286523
C	0.140823	2.820500	-0.093408
C	-3.320710	0.558456	-0.156786
C	2.154256	1.644426	-0.550151
C	2.826810	0.387211	-0.055999
C	1.798140	1.464205	-1.966252
C	2.050928	-0.747981	0.160117
C	4.194716	0.354989	0.150609
C	2.645142	-1.923765	0.580252
C	4.797986	-0.823513	0.574786
C	4.023786	-1.941417	0.780186
C	0.738909	-3.263930	0.265478
C	-0.350606	-3.462084	1.096765
C	0.606054	-3.302934	-1.115936
C	-1.595849	-3.709451	0.532780
C	-0.644970	-3.538863	-1.665086
C	-1.748020	-3.741849	-0.845442
H	-2.344107	3.156694	-1.015021
H	-1.022119	1.956359	1.496539
H	-2.020759	4.311785	3.132604
H	-3.619863	4.329252	2.393239
H	-2.826616	2.795341	2.749712
H	-0.940140	5.722596	1.171462
H	-1.416247	5.318721	-0.478084
H	-2.619724	5.882846	0.670004
H	-4.320771	2.063819	0.855298
H	2.835515	2.498252	-0.482261
H	0.980385	-0.716094	0.002073
H	4.798291	1.237587	-0.015505
H	5.866272	-0.870634	0.741187
H	-0.225969	-3.427304	2.171810
H	1.466407	-3.149841	-1.756138
H	-2.450059	-3.867547	1.178334
H	-0.755307	-3.565882	-2.741415
H	-2.721420	-3.924965	-1.280940

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	1.719461
Cl2	C15	1.719414
F3	C23	1.336725
O4	C14	1.344170
O4	C16	1.416084
O5	C14	1.204133
O6	C21	1.354277
O6	C24	1.376750
N7	C18	1.148995
C8	C10	1.515377
C8	C11	1.509976
C8	C12	1.508677
C8	C9	1.488666
C9	C10	1.522716
C9	H30	1.087361
C9	C13	1.479715
C10	H31	1.083910
C10	C14	1.470139
C11	H32	1.091251
C11	H33	1.091767
C11	H34	1.090626
C12	H36	1.087252
C12	H37	1.091515
C12	H35	1.091314
C13	H38	1.084102
C13	C15	1.325818
C16	C18	1.471272
C16	H39	1.094414
C16	C17	1.509008
C17	C19	1.391891
C17	C20	1.383796
C19	H40	1.082616
C19	C21	1.382777
C20	H41	1.082070
C20	C22	1.390226
C21	C23	1.393178
C22	H42	1.082194
C22	C23	1.375240
C24	C26	1.388336
C24	C25	1.384683
C25	H43	1.082805
C25	C27	1.389208
C26	C28	1.386466
C26	H44	1.083284
C27	H45	1.082317
C27	C29	1.386976
C28	H46	1.082307
C28	C29	1.389150
C29	H47	1.081988

Solvation input


CPCM Dielectric	-0.03324010Eh
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	-2149.93454889	Eh
Nuclear Repulsion	3100.86634137	Eh
Electronic Energy	-5250.80089025	Eh
One Electron Energy	-9115.84340424	Eh
Two Electron Energy	3865.04251399	Eh
Potential Energy	-4293.41109870	Eh
Kinetic Energy	2143.47654982	Eh
Virial Ratio	2.00301286
Dispersion correction	-0.028122603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58273	4.86709	-0.71563
y	22.04572	-20.86987	1.17585
z	8.73161	-6.55503	2.17657
μ [Debye]			6.54593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93454889	Eh
Final Single Point Energy	-2149.96267149
CPCM Dielectric	-0.0332401	Eh
Nuclear Repulsion	3100.86634137	Eh
Dispersion correction	-0.028122603	Eh

Report data

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