Cyfluthrin_CONF83_octanol

Title:	Cyfluthrin_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455185
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_CONF83_octanol
Cl	-3.452939	5.664092	-1.794318
Cl	-5.922206	4.261866	-1.282876
F	4.662827	-2.210726	2.490986
O	-0.098297	0.276595	-0.680205
O	0.612137	2.374659	-1.023068
O	2.444356	-3.608228	2.020432
N	0.200578	-2.111138	-2.950631
C	-1.526125	3.037102	1.172949
C	-2.110768	3.315184	-0.180907
C	-1.466846	1.968619	0.097728
C	-2.441220	2.746745	2.337634
C	-0.290464	3.803987	1.574157
C	-3.562377	3.356195	-0.402602
C	-0.214054	1.613872	-0.590674
C	-4.213143	4.301528	-1.068618
C	1.057709	-0.259594	-1.318267
C	2.028650	-0.801319	-0.302402
C	0.567113	-1.296952	-2.228459
C	1.763938	-1.991576	0.365759
C	3.172274	-0.073460	-0.001905
C	2.657203	-2.469145	1.309884
C	4.063977	-0.538511	0.952579
C	3.803489	-1.734093	1.587220
C	2.154793	-4.775552	1.360645
C	1.365760	-5.692356	2.041357
C	2.653513	-5.065340	0.097221
C	1.075443	-6.912466	1.448994
C	2.345632	-6.287270	-0.485289
C	1.557786	-7.214280	0.182353
H	-1.520613	3.984390	-0.797088
H	-2.146949	1.137188	0.244063
H	-1.889186	2.239941	3.130840
H	-2.836961	3.676019	2.751698
H	-3.286553	2.112317	2.073794
H	0.341197	3.206225	2.234213
H	0.312728	4.127606	0.729225
H	-0.585800	4.699280	2.124440
H	-4.159843	2.550997	0.008388
H	1.552454	0.496131	-1.934773
H	0.866588	-2.562127	0.151673
H	3.375481	0.858619	-0.513164
H	4.962313	0.016067	1.191088
H	0.986770	-5.452632	3.027139
H	3.280075	-4.359806	-0.433777
H	0.461234	-7.627186	1.981429
H	2.733228	-6.513158	-1.470458
H	1.323476	-8.164333	-0.279483

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	1.720794
Cl2	C15	1.722898
F3	C23	1.335078
O4	C14	1.345260
O4	C16	1.425122
O5	C14	1.203475
O6	C24	1.371791
O6	C21	1.359298
N7	C18	1.148381
C8	C9	1.500688
C8	C12	1.508621
C8	C10	1.516994
C8	C11	1.509370
C9	C13	1.469013
C9	H30	1.084342
C9	C10	1.518391
C10	H31	1.084081
C10	C14	1.472831
C11	H34	1.089357
C11	H32	1.091223
C11	H33	1.091609
C12	H36	1.087419
C12	H35	1.091782
C12	H37	1.091597
C13	C15	1.326924
C13	H38	1.083615
C16	C17	1.506046
C16	H39	1.093605
C16	C18	1.464666
C17	C19	1.390404
C17	C20	1.388507
C19	H40	1.084711
C19	C21	1.384690
C20	H41	1.082335
C20	C22	1.386523
C21	C23	1.389672
C22	H42	1.082336
C22	C23	1.378419
C24	C25	1.387974
C24	C26	1.388862
C25	H43	1.082990
C25	C27	1.387028
C26	H44	1.082736
C26	C28	1.388244
C27	C29	1.388570
C27	H45	1.082388
C28	C29	1.387730
C28	H46	1.082504
C29	H47	1.082033

Solvation input


CPCM Dielectric	-0.03138832Eh
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	-2149.93901451	Eh
Nuclear Repulsion	2828.23364572	Eh
Electronic Energy	-4978.17266023	Eh
One Electron Energy	-8569.50358202	Eh
Two Electron Energy	3591.33092179	Eh
Potential Energy	-4293.38628915	Eh
Kinetic Energy	2143.44727464	Eh
Virial Ratio	2.00302864
Dispersion correction	-0.022986006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34745	-12.06191	0.28554
y	-16.76167	17.05300	0.29133
z	14.78922	-13.41959	1.36963
μ [Debye]			3.63245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93901451	Eh
Final Single Point Energy	-2149.96200052
CPCM Dielectric	-0.03138832	Eh
Nuclear Repulsion	2828.23364572	Eh
Dispersion correction	-0.022986006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License