Cyfluthrin_CONF137_octanol

Title:	Cyfluthrin_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455048
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_CONF137_octanol
Cl	-2.388622	6.321236	-0.606620
Cl	-4.688971	5.657563	-2.215905
F	2.792174	-3.030620	3.144896
O	0.139057	0.560694	-1.226928
O	0.629595	2.250584	0.152393
O	1.031311	-3.957165	1.293400
N	1.866947	-1.102071	-3.497308
C	-2.438612	2.052137	0.792530
C	-2.183919	3.210273	-0.126295
C	-1.643861	1.836732	-0.482175
C	-3.801063	1.402205	0.830330
C	-1.756900	2.064533	2.138943
C	-3.242099	3.785624	-0.964753
C	-0.188951	1.612825	-0.457850
C	-3.408324	5.077333	-1.219670
C	1.513638	0.185952	-1.252029
C	1.873423	-0.683142	-0.074461
C	1.694262	-0.534877	-2.513875
C	1.304982	-1.947411	0.053464
C	2.751089	-0.215589	0.891498
C	1.616782	-2.737770	1.141860
C	3.068478	-1.004116	1.988764
C	2.497064	-2.251686	2.102290
C	1.789736	-5.086901	1.131824
C	1.210388	-6.275006	1.560382
C	3.051611	-5.082057	0.553321
C	1.905953	-7.464138	1.412438
C	3.737147	-6.283232	0.418152
C	3.174674	-7.476161	0.845490
H	-1.435380	3.908898	0.230534
H	-2.170228	1.297240	-1.261323
H	-3.724123	0.397841	1.250507
H	-4.480200	1.975422	1.464705
H	-4.261499	1.306064	-0.152304
H	-2.425255	2.512366	2.876919
H	-1.533149	1.048995	2.471993
H	-0.831605	2.636097	2.152665
H	-3.952424	3.106998	-1.421564
H	2.163250	1.065979	-1.285109
H	0.618620	-2.334201	-0.691592
H	3.196551	0.765907	0.795827
H	3.750178	-0.649295	2.750428
H	0.222774	-6.264077	2.004573
H	3.508341	-4.166841	0.198470
H	1.451627	-8.387685	1.747691
H	4.722527	-6.277275	-0.029826
H	3.716441	-8.406434	0.736325

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	1.721313
Cl2	C15	1.723139
F3	C23	1.334487
O4	C14	1.343894
O4	C16	1.424968
O5	C14	1.203807
O6	C21	1.361126
O6	C24	1.370262
N7	C18	1.148333
C8	C9	1.500129
C8	C12	1.509209
C8	C11	1.510004
C8	C10	1.517531
C9	H30	1.084304
C9	C13	1.467578
C9	C10	1.518199
C10	C14	1.472240
C10	H31	1.084060
C11	H34	1.089410
C11	H32	1.091428
C11	H33	1.091896
C12	H35	1.091724
C12	H37	1.087679
C12	H36	1.091927
C13	C15	1.327074
C13	H38	1.083407
C16	C18	1.464403
C16	H39	1.094321
C16	C17	1.507128
C17	C19	1.392073
C17	C20	1.386355
C19	C21	1.380758
C19	H40	1.084347
C20	C22	1.387985
C20	H41	1.082092
C21	C23	1.390539
C22	H42	1.082010
C22	C23	1.376893
C24	C25	1.389568
C24	C26	1.388171
C25	C27	1.385544
C25	H43	1.082962
C26	H44	1.082655
C26	C28	1.389623
C27	C29	1.389686
C27	H45	1.082472
C28	C29	1.386389
C28	H46	1.082448
C29	H47	1.082052

Solvation input


CPCM Dielectric	-0.03159266Eh
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	-2149.93988124	Eh
Nuclear Repulsion	2840.35687630	Eh
Electronic Energy	-4990.29675755	Eh
One Electron Energy	-8593.84649811	Eh
Two Electron Energy	3603.54974056	Eh
Potential Energy	-4293.40242729	Eh
Kinetic Energy	2143.46254605	Eh
Virial Ratio	2.00302190
Dispersion correction	-0.023348646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39104	-5.70421	-0.31316
y	-28.94436	28.72240	-0.22195
z	12.81448	-11.60561	1.20887
μ [Debye]			3.22388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93988124	Eh
Final Single Point Energy	-2149.96322989
CPCM Dielectric	-0.03159266	Eh
Nuclear Repulsion	2840.3568763	Eh
Dispersion correction	-0.023348646	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License