Cyfluthrin_CONF320_octanol

Title:	Cyfluthrin_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455124
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_CONF320_octanol
Cl	-3.914592	2.755750	1.024745
Cl	-4.911808	5.408300	0.459360
F	4.573595	-2.401090	-1.649974
O	-0.172659	1.122768	0.586748
O	-1.260810	0.227431	-1.148328
O	2.660231	-4.014663	-0.785862
N	0.822896	0.057370	3.548387
C	-1.086185	3.168057	-2.282177
C	-2.419308	2.967075	-1.651078
C	-1.173869	2.611186	-0.866595
C	-0.523051	4.565082	-2.373580
C	-0.692183	2.284372	-3.438222
C	-3.252878	4.101398	-1.194713
C	-0.903333	1.203670	-0.541547
C	-3.933205	4.091614	-0.057733
C	0.189313	-0.173674	1.023743
C	1.363428	-0.746853	0.262587
C	0.543796	-0.020345	2.437208
C	1.429034	-2.120847	0.082089
C	2.380401	0.075045	-0.204101
C	2.527456	-2.686466	-0.547371
C	3.463585	-0.482527	-0.865516
C	3.529998	-1.850476	-1.022476
C	2.277890	-4.929739	0.161329
C	2.463702	-4.718936	1.521473
C	1.740756	-6.119688	-0.307066
C	2.087225	-5.711637	2.414726
C	1.382077	-7.107549	0.597932
C	1.546301	-6.906737	1.961220
H	-2.981875	2.111917	-2.018018
H	-0.885608	3.309810	-0.089841
H	-0.767343	5.175108	-1.503675
H	0.564409	4.531019	-2.455529
H	-0.904091	5.075920	-3.259364
H	-0.946196	2.782756	-4.374923
H	0.383377	2.103302	-3.444993
H	-1.197971	1.321686	-3.435760
H	-3.330585	4.979038	-1.826330
H	-0.661693	-0.861939	0.976524
H	0.623459	-2.753004	0.437254
H	2.343970	1.147087	-0.062984
H	4.263061	0.141547	-1.243301
H	2.897583	-3.798408	1.891280
H	1.609408	-6.270275	-1.371181
H	2.227287	-5.546698	3.475121
H	0.964659	-8.035993	0.230728
H	1.257657	-7.676193	2.664678

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	1.719488
Cl2	C15	1.720090
F3	C23	1.336422
O4	C16	1.415186
O4	C14	1.346655
O5	C14	1.203751
O6	C24	1.371393
O6	C21	1.355955
N7	C18	1.148327
C8	C9	1.488589
C8	C11	1.509024
C8	C10	1.523701
C8	C12	1.507507
C9	C13	1.479796
C9	C10	1.514328
C9	H30	1.087392
C10	C14	1.469676
C10	H31	1.083751
C11	H33	1.091075
C11	H34	1.091220
C11	H32	1.090204
C12	H37	1.087470
C12	H36	1.090716
C12	H35	1.091017
C13	C15	1.325015
C13	H38	1.084080
C16	C18	1.465282
C16	H39	1.095513
C16	C17	1.512097
C17	C20	1.388362
C17	C19	1.387351
C19	H40	1.083843
C19	C21	1.386606
C20	H41	1.081904
C20	C22	1.386234
C21	C23	1.389134
C22	C23	1.378525
C22	H42	1.082290
C24	C26	1.387042
C24	C25	1.388868
C25	H43	1.082766
C25	C27	1.387477
C26	C28	1.386918
C26	H44	1.082714
C27	H45	1.082248
C27	C29	1.387995
C28	C29	1.387750
C28	H46	1.082167
C29	H47	1.081772

Solvation input


CPCM Dielectric	-0.03206892Eh
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	-2149.93652775	Eh
Nuclear Repulsion	2889.64287940	Eh
Electronic Energy	-5039.57940714	Eh
One Electron Energy	-8692.58997453	Eh
Two Electron Energy	3653.01056738	Eh
Potential Energy	-4293.41876351	Eh
Kinetic Energy	2143.48223577	Eh
Virial Ratio	2.00301112
Dispersion correction	-0.024361106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79545	-14.00166	-0.20621
y	-10.20273	11.08780	0.88507
z	-14.15865	12.62457	-1.53408
μ [Debye]			4.53215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93652775	Eh
Final Single Point Energy	-2149.96088885
CPCM Dielectric	-0.03206892	Eh
Nuclear Repulsion	2889.6428794	Eh
Dispersion correction	-0.024361106	Eh

Report data

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