Cyhalothrin_CONF132_octanol

Title:	Cyhalothrin_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455862
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_CONF132_octanol
Cl	2.585190	-4.759343	-1.403835
F	5.520199	-4.180183	-1.051993
F	5.345992	-2.039059	-1.187320
F	4.778554	-3.278435	-2.852088
O	-0.955155	0.171800	-0.926997
O	-1.538789	-1.866024	-0.215466
O	-3.723395	3.733913	1.817288
N	-2.001672	2.114384	-3.380476
C	1.033907	-1.692200	1.533528
C	1.410187	-2.329561	0.226778
C	0.653162	-1.006494	0.242650
C	0.004201	-2.399082	2.381534
C	2.089709	-0.999324	2.362804
C	2.778071	-2.309311	-0.286564
C	-0.719287	-0.987774	-0.292704
C	3.361594	-3.273083	-0.988929
C	-2.264214	0.364310	-1.458331
C	4.756868	-3.187176	-1.518276
C	-3.212812	0.852073	-0.392340
C	-2.103747	1.348446	-2.531149
C	-2.999862	2.099313	0.188130
C	-4.246489	0.034858	0.034833
C	-3.835435	2.522192	1.210645
C	-5.078216	0.475072	1.056695
C	-4.875451	1.707245	1.650417
C	-2.578068	4.476296	1.658991
C	-2.669361	5.692542	1.002092
C	-1.373011	4.038000	2.191583
C	-1.535325	6.485200	0.882201
C	-0.245525	4.834127	2.055938
C	-0.322133	6.057607	1.402075
H	0.811727	-3.191463	-0.044851
H	1.240096	-0.128421	-0.001498
H	0.514306	-3.032544	3.109663
H	-0.599098	-1.679534	2.938312
H	-0.667636	-3.035795	1.811407
H	1.616384	-0.347399	3.099123
H	2.688322	-1.732654	2.906479
H	2.768214	-0.382318	1.774781
H	3.363851	-1.419553	-0.090497
H	-2.644848	-0.554191	-1.915111
H	-2.193281	2.731042	-0.165046
H	-4.402835	-0.934266	-0.420302
H	-5.887589	-0.154762	1.401355
H	-5.521757	2.046524	2.450256
H	-3.617751	6.018636	0.593825
H	-1.315051	3.087680	2.708023
H	-1.603135	7.437717	0.372873
H	0.696361	4.496849	2.468809
H	0.560209	6.675935	1.301768

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	1.727402
F2	C18	1.336472
F3	C18	1.332206
F4	C18	1.337106
O5	C15	1.342599
O5	C17	1.425837
O6	C15	1.203691
O7	C26	1.374032
O7	C23	1.359719
N8	C20	1.148232
C9	C11	1.510472
C9	C13	1.510792
C9	C10	1.501803
C9	C12	1.509666
C10	C14	1.461176
C10	H32	1.083887
C10	C11	1.524416
C11	H33	1.084026
C11	C15	1.473286
C12	H36	1.087112
C12	H34	1.091629
C12	H35	1.091660
C13	H39	1.089420
C13	H37	1.091425
C13	H38	1.091647
C14	C16	1.327657
C14	H40	1.083167
C16	C18	1.494784
C17	C20	1.464654
C17	H41	1.094155
C17	C19	1.508008
C19	C22	1.385209
C19	C21	1.392085
C21	H42	1.083692
C21	C23	1.386559
C22	C24	1.389158
C22	H43	1.082032
C23	C25	1.392541
C24	C25	1.382704
C24	H44	1.081927
C25	H45	1.082850
C26	C27	1.385318
C26	C28	1.388496
C27	H46	1.082803
C27	C29	1.388783
C28	H47	1.083133
C28	C30	1.386882
C29	H48	1.082267
C29	C31	1.387422
C30	H49	1.082298
C30	C31	1.389356
C31	H50	1.082090

Solvation input


CPCM Dielectric	-0.03277728Eh
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	-1928.18974252	Eh
Nuclear Repulsion	3095.06646089	Eh
Electronic Energy	-5023.25620340	Eh
One Electron Energy	-8796.79013155	Eh
Two Electron Energy	3773.53392815	Eh
Potential Energy	-3849.82125011	Eh
Kinetic Energy	1921.63150760	Eh
Virial Ratio	2.00341285
Dispersion correction	-0.024428127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.86937	30.70225	-0.16712
y	30.05649	-29.64665	0.40983
z	29.60610	-27.25521	2.35089
μ [Debye]			6.08048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18974252	Eh
Final Single Point Energy	-1928.21417064
CPCM Dielectric	-0.03277728	Eh
Nuclear Repulsion	3095.06646089	Eh
Dispersion correction	-0.024428127	Eh

Report data

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