Cyfluthrin_CONF316_octanol

Title:	Cyfluthrin_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455120
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_CONF316_octanol
Cl	-2.371756	3.994307	0.969181
Cl	-4.455620	5.306303	-0.541275
F	4.367640	-3.435765	-1.649243
O	0.702036	1.397830	-0.236461
O	-0.832160	0.097470	0.749050
O	2.364630	-3.915281	-0.011435
N	3.239027	2.964594	1.174309
C	-2.440485	0.683090	-1.883821
C	-2.937526	1.530548	-0.766070
C	-1.455292	1.516919	-1.072315
C	-2.650435	1.153283	-3.302409
C	-2.482106	-0.817525	-1.736817
C	-3.711475	2.769430	-0.999090
C	-0.543437	0.913176	-0.089871
C	-3.537489	3.874541	-0.288820
C	1.707309	0.913170	0.653938
C	2.464556	-0.237963	0.042054
C	2.565774	2.066025	0.932103
C	2.058481	-1.532812	0.353572
C	3.502753	-0.025564	-0.853236
C	2.698710	-2.620022	-0.219412
C	4.148644	-1.109553	-1.429230
C	3.746872	-2.384645	-1.105250
C	1.576606	-4.254051	1.064034
C	2.008218	-4.023978	2.363022
C	0.368273	-4.881942	0.810492
C	1.205793	-4.426808	3.420142
C	-0.419126	-5.292038	1.878606
C	-0.007355	-5.061032	3.183252
H	-3.213178	0.994085	0.138926
H	-1.057829	2.382654	-1.589443
H	-1.909549	0.705242	-3.966693
H	-3.637902	0.856373	-3.661707
H	-2.570235	2.236124	-3.404131
H	-2.442633	-1.149506	-0.701841
H	-3.411295	-1.198649	-2.164561
H	-1.655942	-1.285683	-2.275336
H	-4.476027	2.771688	-1.767910
H	1.267822	0.607760	1.608106
H	1.240109	-1.686337	1.044878
H	3.827189	0.975458	-1.107689
H	4.967100	-0.964610	-2.122211
H	2.958663	-3.538580	2.549246
H	0.049296	-5.053650	-0.209932
H	1.536080	-4.247471	4.435075
H	-1.361819	-5.787918	1.685694
H	-0.626064	-5.376731	4.013011

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	1.719257
Cl2	C15	1.719488
F3	C23	1.336463
O4	C16	1.427683
O4	C14	1.344463
O5	C14	1.205208
O6	C21	1.353721
O6	C24	1.375638
N7	C18	1.148634
C8	C12	1.508373
C8	C10	1.524604
C8	C11	1.509156
C8	C9	1.488154
C9	C13	1.479231
C9	H30	1.087563
C9	C10	1.513601
C10	C14	1.470096
C10	H31	1.083926
C11	H34	1.090561
C11	H33	1.091944
C11	H32	1.091296
C12	H35	1.087633
C12	H36	1.091610
C12	H37	1.091660
C13	C15	1.325151
C13	H38	1.084264
C16	C17	1.507625
C16	H39	1.094011
C16	C18	1.464040
C17	C19	1.392327
C17	C20	1.387267
C19	H40	1.082223
C19	C21	1.385723
C20	H41	1.082613
C20	C22	1.387075
C21	C23	1.392392
C22	H42	1.082174
C22	C23	1.375588
C24	C26	1.385135
C24	C25	1.388017
C25	H43	1.083345
C25	C27	1.386961
C26	H44	1.082818
C26	C28	1.388900
C27	C29	1.389275
C27	H45	1.082285
C28	C29	1.387451
C28	H46	1.082489
C29	H47	1.082112

Solvation input


CPCM Dielectric	-0.02948277Eh
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	-2149.93679753	Eh
Nuclear Repulsion	2939.09736004	Eh
Electronic Energy	-5089.03415757	Eh
One Electron Energy	-8791.66064475	Eh
Two Electron Energy	3702.62648718	Eh
Potential Energy	-4293.40183435	Eh
Kinetic Energy	2143.46503682	Eh
Virial Ratio	2.00301930
Dispersion correction	-0.024517904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.88039	3.30753	-1.57286
y	-26.70932	25.45309	-1.25623
z	-6.44032	5.52839	-0.91193
μ [Debye]			5.61709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93679753	Eh
Final Single Point Energy	-2149.96131543
CPCM Dielectric	-0.02948277	Eh
Nuclear Repulsion	2939.09736004	Eh
Dispersion correction	-0.024517904	Eh

Report data

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