Cyhalothrin_CONF120_octanol

Title:	Cyhalothrin_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455853
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_CONF120_octanol
Cl	4.783143	-2.357122	0.938196
F	6.055394	-4.562161	-0.593739
F	4.243039	-5.579172	-1.154764
F	4.783329	-5.392504	0.922931
O	-1.481660	-1.428244	-0.207077
O	0.202460	-0.356197	0.793346
O	-2.486056	4.063093	1.618951
N	-4.732306	-1.793638	0.239922
C	1.534933	-1.307127	-1.956916
C	2.158473	-1.941742	-0.740826
C	0.656267	-1.972198	-0.919205
C	1.597520	0.196510	-2.057536
C	1.616644	-1.996947	-3.296777
C	2.914314	-3.191647	-0.824437
C	-0.180214	-1.162157	-0.012814
C	4.033379	-3.460883	-0.161070
C	-2.401687	-0.656626	0.554405
C	4.776650	-4.754603	-0.253635
C	-2.470159	0.782971	0.097106
C	-3.697606	-1.311777	0.365259
C	-2.470954	1.792305	1.046713
C	-2.542766	1.086109	-1.257303
C	-2.537511	3.117805	0.638844
C	-2.593259	2.414539	-1.649330
C	-2.587558	3.437097	-0.712157
C	-3.173298	5.240073	1.474763
C	-4.498129	5.267316	1.056363
C	-2.514035	6.409301	1.823139
C	-5.157017	6.485400	0.978825
C	-3.189787	7.619613	1.752050
C	-4.508677	7.664567	1.323182
H	2.508592	-1.232665	-0.000077
H	0.209962	-2.910094	-1.231083
H	0.738113	0.584095	-2.608188
H	1.629172	0.692943	-1.089539
H	2.497534	0.488659	-2.601419
H	0.853898	-1.598333	-3.967860
H	2.589198	-1.822614	-3.760602
H	1.461655	-3.073389	-3.236010
H	2.529471	-3.963387	-1.480585
H	-2.164778	-0.704097	1.622651
H	-2.413952	1.555654	2.102682
H	-2.555124	0.301553	-2.003517
H	-2.635315	2.663234	-2.701462
H	-2.616661	4.468372	-1.039824
H	-5.016746	4.352195	0.797866
H	-1.483092	6.370264	2.151977
H	-6.188767	6.508598	0.652445
H	-2.675321	8.531673	2.026186
H	-5.030440	8.610467	1.261140

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	1.728820
F2	C18	1.337120
F3	C18	1.332925
F4	C18	1.338383
O5	C15	1.342498
O5	C17	1.421865
O6	C15	1.202458
O7	C26	1.370538
O7	C23	1.362654
N8	C20	1.148261
C9	C10	1.506789
C9	C12	1.508299
C9	C13	1.509224
C9	C11	1.513677
C10	H32	1.083551
C10	C14	1.463061
C10	C11	1.513066
C11	H33	1.084484
C11	C15	1.475605
C12	H36	1.091414
C12	H34	1.091797
C12	H35	1.088332
C13	H39	1.089239
C13	H38	1.091507
C13	H37	1.091342
C14	C16	1.328477
C14	H40	1.083613
C16	C18	1.494902
C17	C20	1.464379
C17	H41	1.095230
C17	C19	1.512035
C19	C22	1.389816
C19	C21	1.385824
C21	H42	1.083662
C21	C23	1.388430
C22	H43	1.082828
C22	C24	1.385987
C23	C25	1.389121
C24	C25	1.387065
C24	H44	1.081943
C25	H45	1.082470
C26	C28	1.386754
C26	C27	1.389596
C27	H46	1.083158
C27	C29	1.387038
C28	H47	1.082821
C28	C30	1.388002
C29	C31	1.389015
C29	H48	1.082391
C30	C31	1.387595
C30	H49	1.082441
C31	H50	1.082041

Solvation input


CPCM Dielectric	-0.03432661Eh
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	-1928.18969923	Eh
Nuclear Repulsion	3019.18707310	Eh
Electronic Energy	-4947.37677233	Eh
One Electron Energy	-8645.20330714	Eh
Two Electron Energy	3697.82653481	Eh
Potential Energy	-3849.80320049	Eh
Kinetic Energy	1921.61350126	Eh
Virial Ratio	2.00342223
Dispersion correction	-0.024659738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.40220	37.16588	-0.23632
y	44.94388	-43.39321	1.55067
z	-14.88206	13.12658	-1.75548
μ [Debye]			5.98385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18969923	Eh
Final Single Point Energy	-1928.21435897
CPCM Dielectric	-0.03432661	Eh
Nuclear Repulsion	3019.1870731	Eh
Dispersion correction	-0.024659738	Eh

Report data

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