Cyhalothrin_CONF82_water

Title:	Cyhalothrin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456080
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_CONF82_water
Cl	5.092226	-1.607325	-1.013708
F	4.309000	-5.377852	-0.519448
F	5.776115	-4.163073	0.482833
F	5.871911	-4.421581	-1.646657
O	-1.091922	-1.102918	0.873441
O	0.398335	0.348828	0.053424
O	-3.419804	4.238841	-0.404733
N	-3.476818	-1.085598	3.157819
C	0.759257	-2.067705	-1.974619
C	1.956122	-1.944288	-1.068764
C	0.564310	-1.988111	-0.474448
C	0.440764	-0.887941	-2.857922
C	0.423970	-3.392997	-2.614367
C	2.840148	-3.087477	-0.842787
C	-0.002145	-0.782816	0.153003
C	4.166978	-3.053727	-0.814005
C	-1.810971	-0.021667	1.447547
C	5.027165	-4.260574	-0.621899
C	-2.598179	0.764340	0.423319
C	-2.732656	-0.635814	2.404908
C	-2.614036	2.148386	0.508295
C	-3.313851	0.100352	-0.565738
C	-3.380539	2.873501	-0.395782
C	-4.050009	0.841146	-1.477064
C	-4.095813	2.224157	-1.392673
C	-3.343171	4.962765	0.760039
C	-3.997289	4.579509	1.924668
C	-2.633862	6.154227	0.703733
C	-3.922410	5.400226	3.041514
C	-2.580590	6.970992	1.823826
C	-3.218533	6.596451	2.998586
H	2.428517	-0.968672	-1.074745
H	0.268094	-2.919577	-0.005950
H	0.927789	-1.022010	-3.824742
H	-0.633505	-0.817690	-3.036265
H	0.781732	0.061022	-2.451507
H	0.556370	-4.239122	-1.941908
H	-0.618380	-3.393742	-2.935933
H	1.044014	-3.560531	-3.496269
H	2.368323	-4.051762	-0.698210
H	-1.148287	0.641589	2.013265
H	-2.032168	2.646198	1.274615
H	-3.304152	-0.980124	-0.629174
H	-4.607728	0.337642	-2.255107
H	-4.681230	2.799491	-2.098331
H	-4.564520	3.658562	1.970835
H	-2.135712	6.442333	-0.213336
H	-4.428506	5.100848	3.949964
H	-2.031387	7.902000	1.774705
H	-3.170334	7.232030	3.872543

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	1.728596
F2	C18	1.332129
F3	C18	1.338232
F4	C18	1.337777
O5	C15	1.345032
O5	C17	1.419765
O6	C15	1.204541
O7	C23	1.365934
O7	C26	1.373547
N8	C20	1.150199
C9	C10	1.506085
C9	C12	1.507815
C9	C11	1.514877
C9	C13	1.509336
C10	C11	1.514025
C10	H32	1.083983
C10	C14	1.462685
C11	C15	1.472176
C11	H33	1.083911
C12	H36	1.087181
C12	H35	1.091236
C12	H34	1.090829
C13	H39	1.090996
C13	H38	1.090825
C13	H37	1.088879
C14	C16	1.327571
C14	H40	1.083221
C16	C18	1.494425
C17	H41	1.095032
C17	C19	1.512133
C17	C20	1.463974
C19	C21	1.386743
C19	C22	1.389712
C21	C23	1.389487
C21	H42	1.083344
C22	C24	1.386081
C22	H43	1.082380
C23	C25	1.388184
C24	C25	1.386340
C24	H44	1.081627
C25	H45	1.082440
C26	C27	1.389646
C26	C28	1.387758
C27	C29	1.387994
C27	H46	1.082601
C28	C30	1.387282
C28	H47	1.082670
C29	C31	1.388611
C29	H48	1.082147
C30	H49	1.082041
C30	C31	1.388277
C31	H50	1.081705

Solvation input


CPCM Dielectric	-0.03985698Eh
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	-1928.17551454	Eh
Nuclear Repulsion	3038.77353875	Eh
Electronic Energy	-4966.94905329	Eh
One Electron Energy	-8684.23320846	Eh
Two Electron Energy	3717.28415517	Eh
Potential Energy	-3849.76958675	Eh
Kinetic Energy	1921.59407222	Eh
Virial Ratio	2.00342499
Dispersion correction	-0.024596475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.32885	44.37987	-0.94898
y	29.35058	-29.21491	0.13567
z	-5.88310	4.64040	-1.24270
μ [Debye]			3.98930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17551454	Eh
Final Single Point Energy	-1928.20011101
CPCM Dielectric	-0.03985698	Eh
Nuclear Repulsion	3038.77353875	Eh
Dispersion correction	-0.024596475	Eh

Report data

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