Cyfluthrin_CONF327_octanol

Title:	Cyfluthrin_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455128
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_CONF327_octanol
Cl	-2.225074	3.333555	-2.475005
Cl	-5.085059	3.620092	-2.180859
F	4.964800	-2.141247	2.226067
O	0.403249	0.757162	-0.946482
O	0.819034	2.495326	0.393122
O	2.889712	-3.359818	1.146634
N	1.808655	-0.378463	-3.705219
C	-1.992494	1.837864	1.620577
C	-2.161552	2.864250	0.556618
C	-1.398076	1.592308	0.240336
C	-3.164655	0.952747	1.970504
C	-1.109511	2.154229	2.801677
C	-3.459971	3.106206	-0.109742
C	0.039148	1.693950	-0.053780
C	-3.576025	3.324571	-1.411259
C	1.768916	0.740371	-1.343376
C	2.630691	-0.026100	-0.372620
C	1.774581	0.108358	-2.665277
C	2.313955	-1.348329	-0.074980
C	3.722838	0.586796	0.219046
C	3.095736	-2.061681	0.816934
C	4.523014	-0.129600	1.098548
C	4.202009	-1.435915	1.386250
C	1.614124	-3.870365	1.127782
C	1.411521	-5.062426	0.451891
C	0.575952	-3.245633	1.806445
C	0.148835	-5.639677	0.459451
C	-0.682837	-3.827759	1.795222
C	-0.902202	-5.023221	1.122773
H	-1.536456	3.747920	0.660295
H	-1.926436	0.858720	-0.357462
H	-3.772074	0.693023	1.102922
H	-2.818411	0.020401	2.419880
H	-3.812952	1.447224	2.696564
H	-0.624141	1.252853	3.181127
H	-0.336793	2.885289	2.577271
H	-1.720272	2.563798	3.608593
H	-4.361243	3.128274	0.492521
H	2.156844	1.755950	-1.470461
H	1.461762	-1.825414	-0.545215
H	3.962183	1.617897	-0.005005
H	5.383945	0.328621	1.567507
H	2.233881	-5.535825	-0.069489
H	0.742855	-2.318910	2.341781
H	-0.011337	-6.572916	-0.064723
H	-1.495027	-3.343760	2.322080
H	-1.886007	-5.473702	1.119920

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	1.719507
Cl2	C15	1.719535
F3	C23	1.335903
O4	C14	1.344269
O4	C16	1.422270
O5	C14	1.204221
O6	C24	1.374095
O6	C21	1.355104
N7	C18	1.148754
C8	C10	1.522726
C8	C9	1.487971
C8	C12	1.508225
C8	C11	1.509915
C9	C10	1.516828
C9	H30	1.087367
C9	C13	1.479348
C10	C14	1.470526
C10	H31	1.083826
C11	H33	1.091372
C11	H34	1.091769
C11	H32	1.090465
C12	H36	1.087152
C12	H37	1.091737
C12	H35	1.091808
C13	C15	1.324801
C13	H38	1.084204
C16	C17	1.507482
C16	C18	1.465229
C16	H39	1.094550
C17	C19	1.391834
C17	C20	1.385098
C19	H40	1.083958
C19	C21	1.384039
C20	H41	1.081968
C20	C22	1.388175
C21	C23	1.392675
C22	H42	1.082170
C22	C23	1.375600
C24	C26	1.388767
C24	C25	1.385239
C25	C27	1.388399
C25	H43	1.082691
C26	H44	1.083170
C26	C28	1.386920
C27	C29	1.387333
C27	H45	1.082289
C28	H46	1.082353
C28	C29	1.389042
C29	H47	1.082041

Solvation input


CPCM Dielectric	-0.03169202Eh
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	-2149.93728688	Eh
Nuclear Repulsion	2968.32915424	Eh
Electronic Energy	-5118.26644112	Eh
One Electron Energy	-8849.88332847	Eh
Two Electron Energy	3731.61688735	Eh
Potential Energy	-4293.41594229	Eh
Kinetic Energy	2143.47865541	Eh
Virial Ratio	2.00301315
Dispersion correction	-0.024997846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49450	2.08866	-1.40584
y	-13.09810	13.48309	0.38499
z	24.60279	-22.58632	2.01646
μ [Debye]			6.32429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93728688	Eh
Final Single Point Energy	-2149.96228473
CPCM Dielectric	-0.03169202	Eh
Nuclear Repulsion	2968.32915424	Eh
Dispersion correction	-0.024997846	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License