Cyhalothrin_CONF29_water

Title:	Cyhalothrin_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456036
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_water
Cl	2.862545	-4.386920	0.767883
F	5.214019	-2.331196	-1.538831
F	4.694686	-4.414535	-1.675886
F	5.673906	-3.668065	0.081672
O	-1.447613	-0.091638	-1.491645
O	-1.518971	-1.608698	0.149485
O	-3.416559	3.780851	1.337084
N	-3.470544	0.991839	-3.862121
C	1.254634	-0.232987	0.787017
C	1.475390	-1.607791	0.212793
C	0.571899	-0.626743	-0.505215
C	0.477309	-0.143007	2.075839
C	2.323001	0.824602	0.663947
C	2.754498	-1.955783	-0.403727
C	-0.880621	-0.862330	-0.548279
C	3.427350	-3.085329	-0.220109
C	-2.864828	-0.140379	-1.585278
C	4.754929	-3.370842	-0.843218
C	-3.554250	0.589197	-0.455159
C	-3.182905	0.497988	-2.864014
C	-3.104999	1.847470	-0.071401
C	-4.650530	0.006773	0.162769
C	-3.771374	2.518732	0.944392
C	-5.311528	0.697046	1.169220
C	-4.874247	1.948810	1.568810
C	-2.080331	4.114538	1.370445
C	-1.666740	5.238520	0.673539
C	-1.184955	3.373181	2.128900
C	-0.334284	5.625118	0.740091
C	0.144689	3.764745	2.179850
C	0.575364	4.888459	1.485529
H	0.967141	-2.405174	0.742056
H	0.976618	-0.157266	-1.394218
H	-0.124685	0.765810	2.101184
H	-0.181366	-0.991751	2.243908
H	1.174312	-0.100592	2.913936
H	1.877991	1.812346	0.795129
H	3.081179	0.696477	1.438088
H	2.823291	0.821270	-0.303032
H	3.202970	-1.215054	-1.053786
H	-3.222668	-1.173993	-1.640870
H	-2.256307	2.304334	-0.567287
H	-4.987967	-0.975827	-0.140355
H	-6.166906	0.250345	1.657799
H	-5.383710	2.486613	2.358230
H	-2.378783	5.806671	0.088952
H	-1.522762	2.505116	2.681717
H	-0.008117	6.503017	0.198132
H	0.844717	3.188972	2.771331
H	1.613349	5.189856	1.530267

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	1.728951
F2	C18	1.332481
F3	C18	1.336510
F4	C18	1.337267
O5	C17	1.421141
O5	C15	1.343646
O6	C15	1.204753
O7	C26	1.377667
O7	C23	1.368592
N8	C20	1.150149
C9	C10	1.506171
C9	C11	1.513616
C9	C13	1.508326
C9	C12	1.507777
C10	H32	1.083631
C10	C14	1.461955
C10	C11	1.514690
C11	H33	1.083758
C11	C15	1.472131
C12	H34	1.090407
C12	H36	1.090880
C12	H35	1.087413
C13	H39	1.088738
C13	H38	1.091121
C13	H37	1.091275
C14	C16	1.327524
C14	H40	1.082766
C16	C18	1.494071
C17	C20	1.464190
C17	H41	1.095216
C17	C19	1.511540
C19	C22	1.386680
C19	C21	1.390089
C21	H42	1.083931
C21	C23	1.387978
C22	H43	1.082243
C22	C24	1.387926
C23	C25	1.389618
C24	H44	1.081630
C24	C25	1.384847
C25	H45	1.082575
C26	C28	1.388007
C26	C27	1.385666
C27	C29	1.389002
C27	H46	1.082378
C28	H47	1.083170
C28	C30	1.387037
C29	C31	1.387733
C29	H48	1.082040
C30	C31	1.389351
C30	H49	1.082314
C31	H50	1.081783

Solvation input


CPCM Dielectric	-0.04030289Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17572754	Eh
Nuclear Repulsion	3163.75069157	Eh
Electronic Energy	-5091.92641911	Eh
One Electron Energy	-8933.69843254	Eh
Two Electron Energy	3841.77201342	Eh
Potential Energy	-3849.78884848	Eh
Kinetic Energy	1921.61312094	Eh
Virial Ratio	2.00341515
Dispersion correction	-0.027600991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.47922	27.81459	0.33537
y	39.12060	-38.05115	1.06945
z	16.21207	-14.74893	1.46314
μ [Debye]			4.68476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17572754	Eh
Final Single Point Energy	-1928.20332853
CPCM Dielectric	-0.04030289	Eh
Nuclear Repulsion	3163.75069157	Eh
Dispersion correction	-0.027600991	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License