Cyhalothrin_CONF46_octanol

Title:	Cyhalothrin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455969
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_CONF46_octanol
Cl	3.523398	-3.175796	1.861408
F	4.745471	-3.791987	-1.771567
F	4.563175	-5.169474	-0.130127
F	5.895476	-3.491934	0.023219
O	-1.853058	-1.358743	-1.171156
O	-1.111200	-1.453330	0.935312
O	-2.455802	3.554038	-0.566420
N	-4.707222	-1.562830	-2.791915
C	1.351357	-0.130163	-0.643148
C	1.685784	-1.476244	-0.051628
C	0.440171	-1.313400	-0.891852
C	0.945779	0.964210	0.313822
C	2.114586	0.386277	-1.838301
C	2.774208	-2.298729	-0.579951
C	-0.882068	-1.391330	-0.243255
C	3.599489	-3.050677	0.139146
C	-3.184452	-1.239722	-0.693710
C	4.701783	-3.876494	-0.442596
C	-3.451594	0.113280	-0.069685
C	-4.026304	-1.425479	-1.877554
C	-2.834930	1.244685	-0.587341
C	-4.302870	0.212233	1.020175
C	-3.067602	2.476518	0.003422
C	-4.544786	1.456601	1.585372
C	-3.931835	2.594305	1.086252
C	-1.921723	4.542976	0.214628
C	-2.013872	5.840455	-0.269387
C	-1.258041	4.276116	1.406336
C	-1.435726	6.879222	0.445286
C	-0.694214	5.327512	2.115393
C	-0.778800	6.629939	1.642411
H	1.510102	-1.553565	1.015158
H	0.469510	-1.707722	-1.901829
H	0.421503	0.598553	1.194633
H	1.834351	1.494452	0.660818
H	0.304522	1.692964	-0.185933
H	2.340728	-0.385175	-2.573090
H	1.532053	1.156005	-2.347281
H	3.057162	0.838561	-1.524737
H	2.914124	-2.301918	-1.654244
H	-3.427239	-2.037494	0.016425
H	-2.168450	1.185609	-1.439566
H	-4.772022	-0.673410	1.429731
H	-5.214454	1.542121	2.430870
H	-4.127759	3.558668	1.537832
H	-2.529926	6.032029	-1.202033
H	-1.172136	3.264253	1.782898
H	-1.507831	7.889565	0.063657
H	-0.178755	5.120229	3.044431
H	-0.334648	7.443023	2.201278

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	1.728476
F2	C18	1.332372
F3	C18	1.337403
F4	C18	1.337824
O5	C15	1.343460
O5	C17	1.419412
O6	C15	1.202234
O7	C23	1.363843
O7	C26	1.368676
N8	C20	1.148290
C9	C12	1.509284
C9	C13	1.509178
C9	C11	1.513989
C9	C10	1.507870
C10	H32	1.083917
C10	C11	1.511306
C10	C14	1.462967
C11	H33	1.084622
C11	C15	1.474811
C12	H35	1.091386
C12	H34	1.088301
C12	H36	1.091810
C13	H37	1.089125
C13	H38	1.091277
C13	H39	1.091482
C14	H40	1.083371
C14	C16	1.328012
C16	C18	1.495142
C17	C20	1.464482
C17	C19	1.513733
C17	H41	1.095298
C19	C22	1.386455
C19	C21	1.388639
C21	H42	1.083500
C21	C23	1.385839
C22	C24	1.387956
C22	H43	1.082683
C23	C25	1.390429
C24	C25	1.385352
C24	H44	1.081959
C25	H45	1.082731
C26	C27	1.387881
C26	C28	1.389912
C27	C29	1.387100
C27	H46	1.082978
C28	H47	1.083072
C28	C30	1.387839
C29	C31	1.388093
C29	H48	1.082420
C30	C31	1.388230
C30	H49	1.082486
C31	H50	1.081993

Solvation input


CPCM Dielectric	-0.03421144Eh
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	-1928.18913659	Eh
Nuclear Repulsion	3116.54961348	Eh
Electronic Energy	-5044.73875007	Eh
One Electron Energy	-8839.52038436	Eh
Two Electron Energy	3794.78163429	Eh
Potential Energy	-3849.80591645	Eh
Kinetic Energy	1921.61677986	Eh
Virial Ratio	2.00342022
Dispersion correction	-0.026509776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.32388	29.43321	0.10933
y	47.05033	-45.15113	1.89920
z	1.53416	-0.78189	0.75227
μ [Debye]			5.19971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18913659	Eh
Final Single Point Energy	-1928.21564637
CPCM Dielectric	-0.03421144	Eh
Nuclear Repulsion	3116.54961348	Eh
Dispersion correction	-0.026509776	Eh

Report data

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