Cyhalothrin_CONF36_water

Title:	Cyhalothrin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456049
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_CONF36_water
Cl	2.705253	0.569571	1.516930
F	4.213227	-1.226751	3.425193
F	5.383209	-0.784378	1.683316
F	4.620981	-2.774946	1.985329
O	-1.750590	-1.390892	0.204082
O	-2.134372	-3.571371	-0.042399
O	-2.222666	3.549807	-0.767146
N	-4.453689	-1.748750	-1.839804
C	0.828328	-2.198962	-1.390057
C	1.089139	-1.667523	-0.003610
C	0.098026	-2.795067	-0.206640
C	0.112108	-1.286989	-2.355728
C	1.844315	-3.087861	-2.064662
C	2.330974	-1.978097	0.706163
C	-1.356395	-2.648929	-0.009654
C	3.079843	-1.112966	1.379984
C	-3.142633	-1.138866	0.343024
C	4.327421	-1.481935	2.116466
C	-3.297237	0.333910	0.620515
C	-3.854724	-1.500657	-0.889088
C	-2.715012	1.245240	-0.252353
C	-3.984289	0.763672	1.744232
C	-2.787286	2.598650	0.034869
C	-4.083821	2.126788	1.995064
C	-3.479426	3.046390	1.155107
C	-1.121523	3.225050	-1.528919
C	-1.136564	3.593745	-2.864471
C	-0.013558	2.595495	-0.973606
C	-0.024964	3.331026	-3.654669
C	1.082355	2.323954	-1.778838
C	1.082715	2.689626	-3.119221
H	0.670679	-0.686033	0.187016
H	0.438566	-3.785881	0.073506
H	0.844967	-0.734592	-2.946245
H	-0.500024	-1.867433	-3.048654
H	-0.528778	-0.554220	-1.869340
H	2.298533	-3.811501	-1.389444
H	1.369773	-3.648288	-2.871398
H	2.642204	-2.486342	-2.503120
H	2.664311	-3.008878	0.684819
H	-3.567262	-1.727723	1.161445
H	-2.203902	0.896668	-1.141874
H	-4.431627	0.046123	2.419581
H	-4.619965	2.475429	2.867284
H	-3.539020	4.106811	1.364843
H	-2.006741	4.084824	-3.281204
H	-0.000084	2.313330	0.071972
H	-0.033877	3.623069	-4.696451
H	1.942844	1.826435	-1.350472
H	1.942945	2.479128	-3.740334

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	1.729162
F2	C18	1.338255
F3	C18	1.337495
F4	C18	1.332386
O5	C17	1.421480
O5	C15	1.335564
O6	C15	1.207154
O7	C26	1.377781
O7	C23	1.366281
N8	C20	1.150726
C9	C12	1.509035
C9	C10	1.507543
C9	C13	1.509127
C9	C11	1.512996
C10	C14	1.463690
C10	C11	1.514887
C10	H32	1.083868
C11	H33	1.084510
C11	C15	1.474958
C12	H34	1.091300
C12	H36	1.088236
C12	H35	1.091681
C13	H39	1.091191
C13	H37	1.088985
C13	H38	1.090913
C14	H40	1.083549
C14	C16	1.327890
C16	C18	1.494990
C17	H41	1.094018
C17	C19	1.506643
C17	C20	1.468355
C19	C22	1.385451
C19	C21	1.389751
C21	H42	1.083505
C21	C23	1.385438
C22	H43	1.082166
C22	C24	1.389571
C23	C25	1.390849
C24	H44	1.081558
C24	C25	1.384373
C25	H45	1.082605
C26	C28	1.390071
C26	C27	1.385591
C27	H46	1.082605
C27	C29	1.388916
C28	H47	1.083066
C28	C30	1.386780
C29	H48	1.081979
C29	C31	1.387462
C30	C31	1.389368
C30	H49	1.082342
C31	H50	1.081705

Solvation input


CPCM Dielectric	-0.04270565Eh
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	-1928.17494846	Eh
Nuclear Repulsion	3271.75460093	Eh
Electronic Energy	-5199.92954939	Eh
One Electron Energy	-9149.34848968	Eh
Two Electron Energy	3949.41894028	Eh
Potential Energy	-3849.76900570	Eh
Kinetic Energy	1921.59405724	Eh
Virial Ratio	2.00342470
Dispersion correction	-0.029346526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.66460	24.55274	0.88814
y	4.26363	-3.81092	0.45271
z	-27.42487	27.76385	0.33898
μ [Debye]			2.67632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17494846	Eh
Final Single Point Energy	-1928.20429499
CPCM Dielectric	-0.04270565	Eh
Nuclear Repulsion	3271.75460093	Eh
Dispersion correction	-0.029346526	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License