Cyhalothrin_CONF17_water

Title:	Cyhalothrin_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456027
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_CONF17_water
Cl	2.531967	0.493200	-1.038465
F	4.928169	-0.159603	0.715478
F	3.764506	-1.007632	2.315275
F	3.471414	1.043527	1.729738
O	-2.510537	-2.163772	0.780067
O	-2.023897	-1.823649	-1.371294
O	-0.804034	2.484504	1.208984
N	-5.319915	-2.369864	-1.155858
C	0.535332	-3.555997	-0.797597
C	0.861963	-2.119866	-0.509490
C	-0.378327	-2.768620	0.107917
C	0.122869	-3.905287	-2.206237
C	1.319778	-4.658544	-0.127487
C	1.921838	-1.702759	0.409058
C	-1.684851	-2.222344	-0.286869
C	2.668311	-0.610773	0.279458
C	-3.693136	-1.401521	0.650525
C	3.709031	-0.189252	1.266129
C	-3.428407	0.082730	0.467485
C	-4.569892	-1.945343	-0.393876
C	-2.218560	0.623853	0.886096
C	-4.411634	0.913835	-0.052987
C	-2.002807	1.985695	0.761809
C	-4.184589	2.279385	-0.153419
C	-2.978566	2.828172	0.250356
C	0.095937	2.989365	0.305131
C	-0.042877	2.868005	-1.071536
C	1.203394	3.630570	0.849821
C	0.934366	3.407217	-1.899654
C	2.170880	4.156451	0.009036
C	2.040976	4.053187	-1.370493
H	0.651606	-1.440263	-1.327329
H	-0.298742	-3.009498	1.161468
H	-0.590915	-4.730438	-2.203030
H	-0.319993	-3.073384	-2.747498
H	1.000564	-4.230103	-2.766530
H	2.260873	-4.827342	-0.652912
H	1.548222	-4.451948	0.917164
H	0.750687	-5.588652	-0.158181
H	2.092177	-2.322113	1.281205
H	-4.220950	-1.553522	1.596529
H	-1.433470	0.016417	1.318687
H	-5.362178	0.511372	-0.379414
H	-4.957497	2.920877	-0.554556
H	-2.799572	3.892540	0.166966
H	-0.889207	2.356594	-1.511029
H	1.301157	3.716785	1.924960
H	0.822534	3.311111	-2.972055
H	3.030096	4.655347	0.438619
H	2.796547	4.469499	-2.023815

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	1.724606
F2	C18	1.338056
F3	C18	1.331740
F4	C18	1.338334
O5	C17	1.412922
O5	C15	1.350385
O6	C15	1.204113
O7	C23	1.373256
O7	C26	1.371781
N8	C20	1.150378
C9	C12	1.508773
C9	C13	1.509971
C9	C10	1.500722
C9	C11	1.508208
C10	H32	1.083961
C10	C14	1.463231
C10	C11	1.529834
C11	H33	1.083663
C11	C15	1.470129
C12	H36	1.090771
C12	H35	1.086809
C12	H34	1.091042
C13	H38	1.089112
C13	H37	1.090974
C13	H39	1.090829
C14	H40	1.083169
C14	C16	1.329079
C16	C18	1.494757
C17	C19	1.518745
C17	H41	1.093899
C17	C20	1.468066
C19	C21	1.389885
C19	C22	1.388655
C21	C23	1.384417
C21	H42	1.082811
C22	C24	1.387935
C22	H43	1.082619
C23	C25	1.386888
C24	H44	1.081577
C24	C25	1.385169
C25	H45	1.082530
C26	C27	1.388960
C26	C28	1.390788
C27	H46	1.082114
C27	C29	1.389796
C28	C30	1.385460
C28	H47	1.083012
C29	C31	1.386317
C29	H48	1.082491
C30	H49	1.082447
C30	C31	1.389474
C31	H50	1.082143

Solvation input


CPCM Dielectric	-0.04202916Eh
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	-1928.17241863	Eh
Nuclear Repulsion	3352.00113213	Eh
Electronic Energy	-5280.17355076	Eh
One Electron Energy	-9311.72150363	Eh
Two Electron Energy	4031.54795287	Eh
Potential Energy	-3849.76320584	Eh
Kinetic Energy	1921.59078722	Eh
Virial Ratio	2.00342510
Dispersion correction	-0.029115350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.47771	19.87936	0.40165
y	-9.54333	8.87578	-0.66755
z	-11.20031	12.49898	1.29867
μ [Debye]			3.84937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17241863	Eh
Final Single Point Energy	-1928.20153398
CPCM Dielectric	-0.04202916	Eh
Nuclear Repulsion	3352.00113213	Eh
Dispersion correction	-0.029115350	Eh

Report data

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