Cyhalothrin_CONF29_octanol

Title:	Cyhalothrin_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455936
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_CONF29_octanol
Cl	2.897589	-4.371314	0.648544
F	4.993576	-2.518647	-2.040904
F	4.316942	-4.559537	-1.981200
F	5.636088	-3.823823	-0.454087
O	-1.399061	-0.180443	-1.319425
O	-1.375873	-1.503120	0.480163
O	-3.489552	3.878572	1.014342
N	-3.458512	0.335600	-3.846759
C	1.441914	-0.171810	0.914424
C	1.616068	-1.530904	0.295460
C	0.662380	-0.528381	-0.331793
C	0.758715	-0.109696	2.259494
C	2.504932	0.886364	0.741956
C	2.806366	-1.914865	-0.466207
C	-0.782543	-0.812886	-0.306106
C	3.410808	-3.096156	-0.399974
C	-2.804056	-0.344689	-1.410690
C	4.594352	-3.491988	-1.224070
C	-3.567865	0.523488	-0.436019
C	-3.147844	0.034926	-2.783080
C	-3.112012	1.801142	-0.138865
C	-4.754342	0.048140	0.103869
C	-3.858624	2.599414	0.717128
C	-5.497748	0.866868	0.940828
C	-5.052935	2.140382	1.256402
C	-2.170063	4.168404	1.244207
C	-1.646527	5.300735	0.638233
C	-1.394669	3.394939	2.099328
C	-0.332307	5.665263	0.896228
C	-0.080816	3.768220	2.342866
C	0.456977	4.899451	1.742628
H	1.132861	-2.331655	0.843237
H	1.008327	-0.044515	-1.238170
H	0.151598	0.793249	2.345529
H	0.119409	-0.966096	2.461093
H	1.513763	-0.075263	3.047206
H	2.077710	1.875064	0.921173
H	3.312946	0.739192	1.461285
H	2.942583	0.899439	-0.255735
H	3.214241	-1.184302	-1.155057
H	-3.089903	-1.393861	-1.279153
H	-2.195461	2.177646	-0.577441
H	-5.097924	-0.951503	-0.130506
H	-6.425356	0.505244	1.364254
H	-5.626720	2.778717	1.916141
H	-2.264375	5.893572	-0.024648
H	-1.809124	2.517523	2.580971
H	0.075605	6.550222	0.425097
H	0.523213	3.171565	3.014446
H	1.481931	5.184798	1.939732

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	1.728818
F2	C18	1.331912
F3	C18	1.337858
F4	C18	1.337237
O5	C15	1.344208
O5	C17	1.417504
O6	C15	1.202781
O7	C26	1.370362
O7	C23	1.364110
N8	C20	1.148187
C9	C13	1.509796
C9	C12	1.509911
C9	C10	1.503523
C9	C11	1.512572
C10	H32	1.083859
C10	C11	1.519217
C10	C14	1.464367
C11	H33	1.084124
C11	C15	1.472890
C12	H36	1.091684
C12	H34	1.091468
C12	H35	1.087555
C13	H39	1.089540
C13	H38	1.091779
C13	H37	1.091863
C14	C16	1.328603
C14	H40	1.083789
C16	C18	1.495525
C17	H41	1.095341
C17	C20	1.464839
C17	C19	1.512322
C19	C21	1.388705
C19	C22	1.387502
C21	H42	1.083591
C21	C23	1.388305
C22	H43	1.082713
C22	C24	1.386892
C23	C25	1.388490
C24	H44	1.081905
C24	C25	1.385382
C25	H45	1.082569
C26	C28	1.389502
C26	C27	1.386891
C27	C29	1.388026
C27	H46	1.082868
C28	H47	1.083334
C28	C30	1.387393
C29	H48	1.082363
C29	C31	1.387743
C30	C31	1.388953
C30	H49	1.082528
C31	H50	1.082037

Solvation input


CPCM Dielectric	-0.03408523Eh
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	-1928.18931916	Eh
Nuclear Repulsion	3150.57091285	Eh
Electronic Energy	-5078.76023200	Eh
One Electron Energy	-8907.34759892	Eh
Two Electron Energy	3828.58736692	Eh
Potential Energy	-3849.80281027	Eh
Kinetic Energy	1921.61349111	Eh
Virial Ratio	2.00342203
Dispersion correction	-0.026863094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92550	26.27499	0.34949
y	40.72448	-39.46172	1.26275
z	19.54697	-17.86513	1.68184
μ [Debye]			5.41903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18931916	Eh
Final Single Point Energy	-1928.21618225
CPCM Dielectric	-0.03408523	Eh
Nuclear Repulsion	3150.57091285	Eh
Dispersion correction	-0.026863094	Eh

Report data

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