Cyhalothrin_CONF151_water

Title:	Cyhalothrin_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456026
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_CONF151_water
Cl	1.333061	-0.275232	-1.068313
F	3.631380	0.701332	0.656834
F	4.300109	0.078822	-1.283495
F	4.811467	-1.085422	0.454637
O	-1.876509	-1.347254	0.318067
O	-1.767313	-3.168627	-0.964017
O	-1.782936	3.715303	0.857448
N	-2.451880	-0.580522	-2.957867
C	0.575862	-4.091958	0.911586
C	1.159039	-3.169479	-0.097856
C	-0.070534	-2.737102	0.686392
C	-0.085311	-5.363758	0.440827
C	1.269013	-4.238299	2.244888
C	2.418485	-2.423492	0.108608
C	-1.306620	-2.500701	-0.071062
C	2.586513	-1.169244	-0.288039
C	-2.997139	-0.878462	-0.412812
C	3.840878	-0.372170	-0.111987
C	-3.360561	0.487006	0.116809
C	-2.670814	-0.748723	-1.840675
C	-2.358577	1.442755	0.259125
C	-4.680974	0.789458	0.402613
C	-2.697357	2.718219	0.681080
C	-5.002209	2.071395	0.833829
C	-4.021703	3.036713	0.971408
C	-0.516356	3.572922	0.328651
C	-0.324743	3.530451	-1.045635
C	0.556409	3.521626	1.203052
C	0.965656	3.424447	-1.543486
C	1.844227	3.428485	0.690907
C	2.052005	3.370602	-0.679499
H	0.962527	-3.425512	-1.136360
H	0.113601	-2.009800	1.468400
H	-0.456227	-5.305165	-0.579166
H	0.639127	-6.178682	0.477392
H	-0.917324	-5.635179	1.092033
H	1.707128	-3.303677	2.596204
H	0.562753	-4.577693	3.003722
H	2.067131	-4.979340	2.179219
H	3.244975	-2.934021	0.589496
H	-3.845018	-1.563996	-0.321742
H	-1.330272	1.188932	0.034017
H	-5.451965	0.038758	0.287747
H	-6.029865	2.321697	1.060010
H	-4.274988	4.035803	1.302262
H	-1.171125	3.576355	-1.719795
H	0.387778	3.556781	2.271863
H	1.120304	3.384597	-2.613577
H	2.684638	3.394110	1.371310
H	3.055604	3.285415	-1.074388

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	1.726044
F2	C18	1.336930
F3	C18	1.336682
F4	C18	1.331103
O5	C15	1.344111
O5	C17	1.417661
O6	C15	1.206537
O7	C23	1.364349
O7	C26	1.379900
N8	C20	1.150800
C9	C13	1.509824
C9	C10	1.486619
C9	C11	1.517951
C9	C12	1.508721
C10	C14	1.478286
C10	H32	1.087502
C10	C11	1.521133
C11	H33	1.083702
C11	C15	1.468853
C12	H36	1.090864
C12	H34	1.086921
C12	H35	1.090985
C13	H37	1.090360
C13	H39	1.091076
C13	H38	1.090789
C14	H40	1.083964
C14	C16	1.326160
C16	C18	1.496580
C17	C19	1.508999
C17	C20	1.470413
C17	H41	1.094143
C19	C22	1.384432
C19	C21	1.392006
C21	C23	1.385506
C21	H42	1.082825
C22	C24	1.390144
C22	H43	1.082207
C23	C25	1.392703
C24	H44	1.081613
C24	C25	1.382808
C25	H45	1.082496
C26	C27	1.388230
C26	C28	1.384931
C27	H46	1.083033
C27	C29	1.387163
C28	C30	1.389044
C28	H47	1.082603
C29	C31	1.389074
C29	H48	1.081942
C30	C31	1.387276
C30	H49	1.081860
C31	H50	1.081853

Solvation input


CPCM Dielectric	-0.03975975Eh
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	-1928.17136575	Eh
Nuclear Repulsion	3352.15529420	Eh
Electronic Energy	-5280.32665995	Eh
One Electron Energy	-9312.35626004	Eh
Two Electron Energy	4032.02960009	Eh
Potential Energy	-3849.77932921	Eh
Kinetic Energy	1921.60796346	Eh
Virial Ratio	2.00341558
Dispersion correction	-0.029461770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41139	20.45694	0.04555
y	-13.33479	12.07907	-1.25572
z	11.94543	-9.37029	2.57514
μ [Debye]			7.28316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17136575	Eh
Final Single Point Energy	-1928.20082752
CPCM Dielectric	-0.03975975	Eh
Nuclear Repulsion	3352.1552942	Eh
Dispersion correction	-0.029461770	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License