Cyfluthrin_CONF12_octanol

Title:	Cyfluthrin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455034
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF12_octanol
Cl	-4.065278	4.148076	1.112117
Cl	-5.688555	3.512265	-1.185888
F	5.113662	-2.932444	1.437143
O	1.041141	1.031994	-1.303054
O	0.646158	2.060174	0.646517
O	2.492904	-3.065447	1.271597
N	3.337850	1.454249	-3.618474
C	-1.963186	0.254871	0.386287
C	-2.294886	1.704854	0.174492
C	-1.156721	1.078114	-0.602906
C	-2.842225	-0.819455	-0.206810
C	-1.370298	-0.142282	1.714642
C	-3.492575	2.116041	-0.568760
C	0.234141	1.468440	-0.315059
C	-4.295734	3.122764	-0.250391
C	2.431297	1.245193	-1.175303
C	3.138768	0.108333	-0.458635
C	2.925594	1.364566	-2.550399
C	2.427045	-0.969509	0.048121
C	4.518456	0.166335	-0.315529
C	3.096581	-1.999263	0.694590
C	5.192185	-0.861583	0.324707
C	4.478865	-1.931945	0.816645
C	1.254003	-3.491437	0.866005
C	0.345004	-3.806760	1.864586
C	0.934746	-3.672225	-0.473721
C	-0.899592	-4.312882	1.517404
C	-0.319545	-4.163194	-0.806013
C	-1.239186	-4.487084	0.183115
H	-1.991609	2.361166	0.982414
H	-1.349247	0.850786	-1.645438
H	-3.194238	-0.584982	-1.210648
H	-2.290895	-1.759387	-0.268553
H	-3.716488	-0.989626	0.424279
H	-2.172119	-0.417531	2.402300
H	-0.722436	-1.014519	1.603435
H	-0.794711	0.649749	2.188999
H	-3.752162	1.554398	-1.458365
H	2.644708	2.193350	-0.668825
H	1.352149	-1.028515	-0.054667
H	5.080026	1.007628	-0.703061
H	6.268281	-0.833105	0.436101
H	0.614615	-3.664704	2.903711
H	1.649654	-3.439764	-1.253239
H	-1.606224	-4.565223	2.297312
H	-0.573352	-4.301266	-1.849093
H	-2.212839	-4.875251	-0.085474

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	C15	1.720698
Cl2	C15	1.722445
F3	C23	1.337529
O4	C16	1.412200
O4	C14	1.348283
O5	C14	1.201888
O6	C24	1.371440
O6	C21	1.354294
N7	C18	1.148382
C8	C12	1.507904
C8	C9	1.502442
C8	C10	1.518755
C8	C11	1.509520
C9	H30	1.084186
C9	C13	1.468318
C9	C10	1.514124
C10	H31	1.084259
C10	C14	1.472993
C11	H33	1.091444
C11	H32	1.089303
C11	H34	1.091589
C12	H37	1.087947
C12	H36	1.092195
C12	H35	1.091583
C13	C15	1.326618
C13	H38	1.083617
C16	H39	1.095932
C16	C18	1.466107
C16	C17	1.518743
C17	C20	1.388302
C17	C19	1.387478
C19	C21	1.388018
C19	H40	1.081410
C20	C22	1.385795
C20	H41	1.083197
C21	C23	1.389294
C22	H42	1.082221
C22	C23	1.377136
C24	C25	1.386677
C24	C26	1.389055
C25	H43	1.082890
C25	C27	1.387701
C26	C28	1.387341
C26	H44	1.082950
C27	C29	1.387803
C27	H45	1.082248
C28	C29	1.388891
C28	H46	1.082357
C29	H47	1.082042

Solvation input


CPCM Dielectric	-0.03196670Eh
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	-2149.93709986	Eh
Nuclear Repulsion	2975.50764681	Eh
Electronic Energy	-5125.44474667	Eh
One Electron Energy	-8863.36667772	Eh
Two Electron Energy	3737.92193105	Eh
Potential Energy	-4293.38470137	Eh
Kinetic Energy	2143.44760151	Eh
Virial Ratio	2.00302760
Dispersion correction	-0.027176145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.34577	-3.37409	-1.02831
y	-25.28189	24.13539	-1.14650
z	2.59916	-2.20714	0.39203
μ [Debye]			4.03943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93709986	Eh
Final Single Point Energy	-2149.964276
CPCM Dielectric	-0.0319667	Eh
Nuclear Repulsion	2975.50764681	Eh
Dispersion correction	-0.027176145	Eh

Report data

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