Cyhalothrin_CONF115_water

Title:	Cyhalothrin_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456008
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_CONF115_water
Cl	4.689870	-2.240266	0.993399
F	4.181111	-5.338395	-1.290049
F	4.880581	-5.253831	0.743627
F	5.978998	-4.259978	-0.808141
O	-1.686801	-1.632675	-0.054129
O	-0.122989	-0.396055	0.958798
O	-3.366366	3.779560	1.494776
N	-4.863470	-2.373467	0.391610
C	1.326230	-1.165154	-1.768802
C	1.985382	-1.829090	-0.586965
C	0.487608	-1.940269	-0.775385
C	1.295055	0.342460	-1.787214
C	1.448934	-1.768336	-3.146587
C	2.795343	-3.035130	-0.759806
C	-0.419125	-1.233892	0.145560
C	3.945830	-3.299651	-0.151791
C	-2.694331	-0.942945	0.674495
C	4.743243	-4.542934	-0.381398
C	-2.934399	0.451852	0.144649
C	-3.899294	-1.757616	0.512027
C	-2.998877	1.512157	1.034356
C	-3.092289	0.662951	-1.220187
C	-3.247561	2.792298	0.557046
C	-3.328304	1.948370	-1.681737
C	-3.416185	3.018446	-0.802664
C	-2.936227	5.055845	1.222972
C	-3.724753	6.096583	1.691404
C	-1.736860	5.309351	0.569453
C	-3.306521	7.406521	1.504239
C	-1.337872	6.624725	0.378958
C	-2.116813	7.676946	0.842360
H	2.304270	-1.148305	0.193716
H	0.109452	-2.888380	-1.140298
H	0.405238	0.702020	-2.307481
H	1.312348	0.789279	-0.795542
H	2.167310	0.714746	-2.326630
H	1.365528	-2.853859	-3.149543
H	0.658328	-1.380512	-3.790548
H	2.405874	-1.500439	-3.597183
H	2.423506	-3.780679	-1.452289
H	-2.461560	-0.911831	1.743889
H	-2.864178	1.347731	2.096718
H	-3.041083	-0.161547	-1.919857
H	-3.459519	2.123188	-2.741142
H	-3.619119	4.011546	-1.182098
H	-4.654443	5.882305	2.202981
H	-1.113859	4.498258	0.214356
H	-3.920626	8.217346	1.873309
H	-0.404509	6.824109	-0.131024
H	-1.796060	8.699037	0.692305

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	1.728396
F2	C18	1.332065
F3	C18	1.337878
F4	C18	1.337634
O5	C17	1.421878
O5	C15	1.343840
O6	C15	1.204584
O7	C23	1.366799
O7	C26	1.373972
N8	C20	1.150395
C9	C13	1.509032
C9	C12	1.508049
C9	C11	1.513594
C9	C10	1.507326
C10	C14	1.463025
C10	C11	1.513668
C10	H32	1.083799
C11	H33	1.084010
C11	C15	1.472845
C12	H36	1.091052
C12	H34	1.091666
C12	H35	1.087823
C13	H39	1.091119
C13	H38	1.090940
C13	H37	1.088727
C14	C16	1.327883
C14	H40	1.083346
C16	C18	1.494771
C17	H41	1.094876
C17	C20	1.463564
C17	C19	1.511234
C19	C22	1.390061
C19	C21	1.385634
C21	C23	1.388679
C21	H42	1.083417
C22	H43	1.082570
C22	C24	1.386014
C23	C25	1.388664
C24	H44	1.081720
C24	C25	1.387644
C25	H45	1.082312
C26	C27	1.387205
C26	C28	1.389185
C27	C29	1.387763
C27	H46	1.082566
C28	H47	1.082634
C28	C30	1.387692
C29	H48	1.082023
C29	C31	1.388027
C30	C31	1.388762
C30	H49	1.082129
C31	H50	1.081697

Solvation input


CPCM Dielectric	-0.04018110Eh
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	-1928.17580015	Eh
Nuclear Repulsion	3036.86038125	Eh
Electronic Energy	-4965.03618140	Eh
One Electron Energy	-8680.33017292	Eh
Two Electron Energy	3715.29399152	Eh
Potential Energy	-3849.76955556	Eh
Kinetic Energy	1921.59375542	Eh
Virial Ratio	2.00342531
Dispersion correction	-0.024652171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.90252	34.05988	0.15736
y	44.42040	-42.69027	1.73013
z	-14.36100	12.45869	-1.90231
μ [Debye]			6.54823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17580015	Eh
Final Single Point Energy	-1928.20045232
CPCM Dielectric	-0.0401811	Eh
Nuclear Repulsion	3036.86038125	Eh
Dispersion correction	-0.024652171	Eh

Report data

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