Cyhalothrin_CONF271_octanol

Title:	Cyhalothrin_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455932
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF271_octanol
Cl	3.110764	-1.726282	-2.045135
F	4.149791	0.733888	-0.727269
F	5.323788	-0.947901	-0.093861
F	4.006431	0.027243	1.301365
O	-2.165782	-1.170322	0.406107
O	-2.013123	-3.098726	-0.706471
O	-2.206307	3.897408	0.412239
N	-3.117650	-0.763788	-2.861481
C	0.495337	-3.700546	1.042944
C	0.985652	-2.625982	0.108723
C	-0.319077	-2.450180	0.883904
C	0.074332	-5.009974	0.420647
C	1.163414	-3.880788	2.385939
C	2.088671	-1.732289	0.453586
C	-1.567911	-2.333385	0.107710
C	3.024283	-1.287744	-0.377050
C	-3.371452	-0.820931	-0.257675
C	4.126639	-0.365988	0.032964
C	-3.723780	0.567482	0.215429
C	-3.201753	-0.822655	-1.717429
C	-2.790167	1.584199	0.042145
C	-4.932792	0.811170	0.844506
C	-3.065026	2.849170	0.536467
C	-5.207217	2.093077	1.306783
C	-4.279071	3.108833	1.166573
C	-0.863951	3.673307	0.231071
C	-0.137013	2.876381	1.107390
C	-0.242024	4.315336	-0.828032
C	1.225135	2.714658	0.903210
C	1.125654	4.159748	-1.009541
C	1.861628	3.353774	-0.153398
H	0.866487	-2.856791	-0.943657
H	-0.256788	-1.748946	1.708755
H	0.917618	-5.702223	0.440682
H	-0.739011	-5.466766	0.986733
H	-0.244893	-4.914842	-0.613801
H	0.515565	-4.457116	3.048207
H	2.099670	-4.430475	2.276496
H	1.383654	-2.940236	2.889551
H	2.137872	-1.388734	1.479496
H	-4.170644	-1.527098	-0.012270
H	-1.856644	1.382367	-0.469342
H	-5.651755	0.013521	0.979170
H	-6.149011	2.297547	1.798412
H	-4.488105	4.102543	1.542181
H	-0.624077	2.384980	1.940598
H	-0.821779	4.935326	-1.500187
H	1.792066	2.087019	1.578651
H	1.612899	4.664454	-1.833637
H	2.925366	3.229812	-0.303876

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	C16	1.726934
F2	C18	1.337242
F3	C18	1.337114
F4	C18	1.333387
O5	C15	1.341345
O5	C17	1.419972
O6	C15	1.202851
O7	C23	1.360748
O7	C26	1.372939
N8	C20	1.148649
C9	C13	1.510778
C9	C10	1.505943
C9	C12	1.509669
C9	C11	1.500660
C10	C14	1.460914
C10	H32	1.083963
C10	C11	1.527786
C11	C15	1.475027
C11	H33	1.084430
C12	H34	1.091211
C12	H35	1.091164
C12	H36	1.086755
C13	H39	1.089389
C13	H37	1.091083
C13	H38	1.091196
C14	C16	1.327760
C14	H40	1.083025
C16	C18	1.494301
C17	C19	1.508527
C17	C20	1.469586
C17	H41	1.094351
C19	C22	1.384497
C19	C21	1.391177
C21	H42	1.083430
C21	C23	1.385660
C22	C24	1.390070
C22	H43	1.082260
C23	C25	1.392251
C24	H44	1.081889
C24	C25	1.383067
C25	H45	1.082699
C26	C28	1.385891
C26	C27	1.389772
C27	C29	1.386828
C27	H46	1.083024
C28	C30	1.388415
C28	H47	1.082726
C29	H48	1.082387
C29	C31	1.389249
C30	C31	1.387167
C30	H49	1.082252
C31	H50	1.081457

Solvation input


CPCM Dielectric	-0.03642566Eh
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	-1928.18712254	Eh
Nuclear Repulsion	3241.71623359	Eh
Electronic Energy	-5169.90335613	Eh
One Electron Energy	-9090.28740706	Eh
Two Electron Energy	3920.38405093	Eh
Potential Energy	-3849.82446609	Eh
Kinetic Energy	1921.63734355	Eh
Virial Ratio	2.00340844
Dispersion correction	-0.026253566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.83761	26.25962	-0.57800
y	-7.00795	6.52781	-0.48014
z	16.26309	-13.09287	3.17022
μ [Debye]			8.28132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18712254	Eh
Final Single Point Energy	-1928.21337611
CPCM Dielectric	-0.03642566	Eh
Nuclear Repulsion	3241.71623359	Eh
Dispersion correction	-0.026253566	Eh

Report data

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