Cyhalothrin_CONF2_octanol

Title:	Cyhalothrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455904
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_CONF2_octanol
Cl	1.619798	0.068215	1.545550
F	4.426801	-0.853877	2.129985
F	4.419034	0.964268	0.990330
F	5.084104	-0.865434	0.079192
O	-2.049300	-1.720268	0.769419
O	-1.818192	-1.340703	-1.418196
O	-1.537998	3.280542	0.467991
N	-4.847856	-2.772912	-0.830312
C	0.695870	-3.170528	-1.121465
C	1.129126	-1.743031	-1.067608
C	0.026126	-2.204789	-0.149168
C	-0.020385	-3.678932	-2.346076
C	1.563673	-4.215115	-0.461281
C	2.470946	-1.374555	-0.574558
C	-1.339860	-1.708466	-0.377379
C	2.778149	-0.641525	0.486233
C	-3.385054	-1.258779	0.723026
C	4.184014	-0.348871	0.914992
C	-3.522968	0.216490	0.394311
C	-4.188366	-2.097238	-0.177230
C	-2.450157	1.069786	0.601623
C	-4.736615	0.721473	-0.058459
C	-2.580343	2.416660	0.291960
C	-4.862686	2.076887	-0.320119
C	-3.782660	2.931808	-0.164132
C	-0.309612	2.985395	-0.059143
C	-0.142033	2.204751	-1.197171
C	0.785766	3.557536	0.573416
C	1.139166	1.998391	-1.690451
C	2.057400	3.344309	0.064971
C	2.242506	2.561643	-1.066298
H	0.803882	-1.136072	-1.910102
H	0.277889	-2.367768	0.891254
H	-0.738384	-4.458122	-2.084189
H	-0.547947	-2.902609	-2.894723
H	0.707457	-4.120975	-3.028976
H	2.339794	-4.560531	-1.146962
H	2.054903	-3.846905	0.439968
H	0.964947	-5.082574	-0.178270
H	3.293778	-1.741823	-1.178814
H	-3.767488	-1.436275	1.732608
H	-1.506188	0.704419	0.985791
H	-5.587692	0.070087	-0.212838
H	-5.807781	2.467858	-0.672852
H	-3.869969	3.985631	-0.395719
H	-0.989387	1.763969	-1.706750
H	0.639912	4.164674	1.458295
H	1.268320	1.394328	-2.579611
H	2.907800	3.791784	0.563238
H	3.235723	2.396144	-1.461875

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	1.722690
F2	C18	1.337978
F3	C18	1.336130
F4	C18	1.332502
O5	C17	1.413988
O5	C15	1.348551
O6	C15	1.203059
O7	C26	1.368910
O7	C23	1.365197
N8	C20	1.148032
C9	C10	1.492769
C9	C13	1.509996
C9	C12	1.507039
C9	C11	1.525310
C10	C14	1.476263
C10	H32	1.088108
C10	C11	1.507767
C11	H33	1.082786
C11	C15	1.471168
C12	H34	1.091441
C12	H35	1.087204
C12	H36	1.091562
C13	H38	1.090475
C13	H39	1.091354
C13	H37	1.091712
C14	C16	1.325513
C14	H40	1.084926
C16	C18	1.498645
C17	C19	1.517726
C17	H41	1.094082
C17	C20	1.469280
C19	C21	1.386368
C19	C22	1.390305
C21	H42	1.082661
C21	C23	1.388132
C22	C24	1.386184
C22	H43	1.082806
C23	C25	1.385267
C24	C25	1.386246
C24	H44	1.081889
C25	H45	1.082496
C26	C27	1.390178
C26	C28	1.388283
C27	H46	1.082575
C27	C29	1.388301
C28	H47	1.083005
C28	C30	1.386014
C29	H48	1.082672
C29	C31	1.387148
C30	H49	1.082444
C30	C31	1.388020
C31	H50	1.081828

Solvation input


CPCM Dielectric	-0.03232749Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18230737	Eh
Nuclear Repulsion	3413.64260553	Eh
Electronic Energy	-5341.82491290	Eh
One Electron Energy	-9434.61393166	Eh
Two Electron Energy	4092.78901876	Eh
Potential Energy	-3849.80894941	Eh
Kinetic Energy	1921.62664205	Eh
Virial Ratio	2.00341152
Dispersion correction	-0.032797296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73639	20.62249	0.88610
y	-9.20081	8.78120	-0.41961
z	-17.78697	18.16203	0.37506
μ [Debye]			2.66818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18230737	Eh
Final Single Point Energy	-1928.21510466
CPCM Dielectric	-0.03232749	Eh
Nuclear Repulsion	3413.64260553	Eh
Dispersion correction	-0.032797296	Eh

Report data

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