Cyhalothrin_CONF52_water

Title:	Cyhalothrin_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456066
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_CONF52_water
Cl	3.398235	-4.146387	1.398752
F	5.842123	-4.241594	-0.338847
F	4.818861	-3.911211	-2.204271
F	4.376880	-5.652521	-1.017872
O	-1.563279	-0.998991	-1.337804
O	-1.028568	-1.746638	0.698752
O	-1.649912	3.671833	0.393269
N	-4.309313	-0.412335	-3.066650
C	1.679558	-0.361658	-0.265382
C	1.829649	-1.850115	-0.078871
C	0.691859	-1.308668	-0.914417
C	1.280527	0.451337	0.941674
C	2.599073	0.385565	-1.198434
C	2.882598	-2.605773	-0.758115
C	-0.685532	-1.401601	-0.402763
C	3.596346	-3.590996	-0.225947
C	-2.904536	-0.823797	-0.902557
C	4.659801	-4.346407	-0.955193
C	-3.049664	0.359190	0.029245
C	-3.675601	-0.600368	-2.125772
C	-2.327075	1.518877	-0.217462
C	-3.909591	0.279882	1.113678
C	-2.449844	2.593850	0.649262
C	-4.035691	1.371731	1.960702
C	-3.304483	2.528950	1.744208
C	-2.071808	4.939438	0.715684
C	-1.150560	5.779132	1.322395
C	-3.344409	5.391180	0.390415
C	-1.508161	7.090466	1.604043
C	-3.692066	6.700058	0.690340
C	-2.779337	7.554159	1.296019
H	1.549560	-2.209410	0.904494
H	0.783708	-1.396848	-1.991178
H	2.176951	0.792732	1.461480
H	0.718184	1.337139	0.638876
H	0.680089	-0.103160	1.659594
H	2.828720	-0.165108	-2.109316
H	2.137685	1.328754	-1.494677
H	3.540057	0.619131	-0.697728
H	3.090716	-2.344602	-1.788753
H	-3.294083	-1.730322	-0.428277
H	-1.659889	1.596605	-1.067475
H	-4.469231	-0.627358	1.301414
H	-4.698158	1.316671	2.813975
H	-3.397284	3.361074	2.429748
H	-0.161943	5.411236	1.565777
H	-4.057946	4.736769	-0.094383
H	-0.788353	7.747539	2.073892
H	-4.683451	7.054083	0.440127
H	-3.056973	8.574619	1.522992

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	1.337443
F3	C18	1.332251
F4	C18	1.337874
O5	C17	1.420952
O5	C15	1.344186
O6	C15	1.204184
O7	C26	1.374325
O7	C23	1.366554
N8	C20	1.149869
C9	C11	1.514471
C9	C13	1.508123
C9	C12	1.509030
C9	C10	1.507587
C10	C11	1.511909
C10	H32	1.083766
C10	C14	1.463247
C11	C15	1.472288
C11	H33	1.084263
C12	H35	1.092045
C12	H36	1.087843
C12	H34	1.091020
C13	H39	1.091197
C13	H37	1.088891
C13	H38	1.090983
C14	H40	1.083392
C14	C16	1.327894
C16	C18	1.494450
C17	C20	1.463119
C17	H41	1.094749
C17	C19	1.512870
C19	C21	1.388479
C19	C22	1.386275
C21	H42	1.083375
C21	C23	1.386308
C22	C24	1.387619
C22	H43	1.082371
C23	C25	1.390513
C24	C25	1.385890
C24	H44	1.081651
C25	H45	1.082131
C26	C27	1.386320
C26	C28	1.389023
C27	C29	1.388093
C27	H46	1.082564
C28	C30	1.387077
C28	H47	1.082782
C29	C31	1.387724
C29	H48	1.081955
C30	H49	1.082028
C30	C31	1.389032
C31	H50	1.081636

Solvation input


CPCM Dielectric	-0.03953522Eh
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	-1928.17542690	Eh
Nuclear Repulsion	3074.10063543	Eh
Electronic Energy	-5002.27606233	Eh
One Electron Energy	-8754.94177200	Eh
Two Electron Energy	3752.66570968	Eh
Potential Energy	-3849.78629090	Eh
Kinetic Energy	1921.61086400	Eh
Virial Ratio	2.00341618
Dispersion correction	-0.025574786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.70051	30.52769	-0.17282
y	51.59715	-49.56846	2.02869
z	8.24577	-7.31105	0.93472
μ [Debye]			5.69450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1754269	Eh
Final Single Point Energy	-1928.20100168
CPCM Dielectric	-0.03953522	Eh
Nuclear Repulsion	3074.10063543	Eh
Dispersion correction	-0.025574786	Eh

Report data

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