Cyhalothrin_CONF98_octanol

Title:	Cyhalothrin_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456001
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_CONF98_octanol
Cl	1.816109	0.262083	-0.392232
F	3.769445	0.072716	1.846473
F	4.746176	-0.355339	-0.018403
F	4.455893	-1.923020	1.427021
O	-2.215260	-2.224949	-0.399247
O	-2.228226	-2.655544	1.790119
O	-0.372376	2.430056	-0.617137
N	-4.447453	-1.194176	-2.601645
C	0.205383	-4.019439	-0.702050
C	0.683578	-2.643689	-0.347044
C	-0.356862	-3.348871	0.527954
C	-0.596852	-4.177944	-1.972838
C	1.084238	-5.216742	-0.424006
C	1.994012	-2.353397	0.240043
C	-1.682806	-2.733554	0.719014
C	2.561093	-1.151244	0.264241
C	-3.335619	-1.362122	-0.243760
C	3.888360	-0.847822	0.882870
C	-2.899384	-0.001369	0.243250
C	-3.943166	-1.277691	-1.573191
C	-1.870089	0.652903	-0.421315
C	-3.496929	0.569697	1.356347
C	-1.423922	1.879553	0.046491
C	-3.047704	1.803346	1.806478
C	-2.008271	2.460951	1.167479
C	-0.183227	3.787254	-0.619594
C	-1.187061	4.654010	-1.032169
C	1.068366	4.264241	-0.262285
C	-0.925203	6.014921	-1.083656
C	1.320247	5.627684	-0.330079
C	0.326450	6.506939	-0.735620
H	0.276844	-1.856675	-0.970724
H	0.020997	-3.742439	1.464495
H	-1.072978	-3.260026	-2.307353
H	0.067312	-4.506392	-2.774271
H	-1.368932	-4.940254	-1.855189
H	0.483529	-6.127766	-0.432122
H	1.849981	-5.317438	-1.195189
H	1.584415	-5.170259	0.542910
H	2.532592	-3.171347	0.703743
H	-4.084109	-1.790683	0.430009
H	-1.406191	0.219339	-1.299700
H	-4.297103	0.055591	1.873067
H	-3.499241	2.253611	2.680598
H	-1.658102	3.411054	1.550098
H	-2.160249	4.273360	-1.317439
H	1.840220	3.575365	0.057632
H	-1.704601	6.692670	-1.407038
H	2.298812	6.001222	-0.057286
H	0.525861	7.569296	-0.784256

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	1.727267
F2	C18	1.337932
F3	C18	1.338163
F4	C18	1.332008
O5	C17	1.422621
O5	C15	1.338915
O6	C15	1.204506
O7	C23	1.359855
O7	C26	1.370317
N8	C20	1.148476
C9	C11	1.509533
C9	C10	1.499129
C9	C13	1.511036
C9	C12	1.511161
C10	C11	1.531476
C10	C14	1.464984
C10	H32	1.083421
C11	H33	1.083874
C11	C15	1.474193
C12	H36	1.091359
C12	H34	1.086816
C12	H35	1.091461
C13	H37	1.091275
C13	H38	1.091433
C13	H39	1.089617
C14	C16	1.329413
C14	H40	1.083572
C16	C18	1.495461
C17	C19	1.509678
C17	H41	1.094471
C17	C20	1.464114
C19	C22	1.386420
C19	C21	1.388944
C21	H42	1.083854
C21	C23	1.386570
C22	C24	1.387916
C22	H43	1.082397
C23	C25	1.391439
C24	C25	1.386068
C24	H44	1.081994
C25	H45	1.082456
C26	C28	1.386244
C26	C27	1.388944
C27	C29	1.386831
C27	H46	1.083221
C28	H47	1.082892
C28	C30	1.388170
C29	H48	1.082304
C29	C31	1.389189
C30	C31	1.387510
C30	H49	1.082375
C31	H50	1.082004

Solvation input


CPCM Dielectric	-0.03306557Eh
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	-1928.18524571	Eh
Nuclear Repulsion	3272.98688369	Eh
Electronic Energy	-5201.17212940	Eh
One Electron Energy	-9153.14836993	Eh
Two Electron Energy	3951.97624052	Eh
Potential Energy	-3849.80935438	Eh
Kinetic Energy	1921.62410866	Eh
Virial Ratio	2.00341437
Dispersion correction	-0.027749965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58326	23.79227	0.20901
y	-4.27256	3.78090	-0.49166
z	-6.93233	7.59126	0.65893
μ [Debye]			2.15621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18524571	Eh
Final Single Point Energy	-1928.21299568
CPCM Dielectric	-0.03306557	Eh
Nuclear Repulsion	3272.98688369	Eh
Dispersion correction	-0.027749965	Eh

Report data

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