Cyfluthrin_CONF128_octanol

Title:	Cyfluthrin_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455039
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_CONF128_octanol
Cl	-5.191894	2.557435	0.745000
Cl	-5.171531	5.030568	-0.738583
F	4.668827	-3.192731	-1.654527
O	1.069146	1.632494	-0.035544
O	-0.594655	0.399472	0.816714
O	2.557662	-3.739571	-0.177441
N	3.605918	2.946400	1.635650
C	-1.901501	1.156737	-1.950321
C	-2.534698	1.920966	-0.823958
C	-1.026168	1.923830	-0.976961
C	-1.955034	1.700462	-3.357170
C	-1.965856	-0.350107	-1.900273
C	-3.263529	3.176189	-1.040546
C	-0.209474	1.226200	0.030819
C	-4.383787	3.530747	-0.423224
C	2.003618	1.034376	0.863506
C	2.755564	-0.086811	0.192516
C	2.896424	2.114425	1.286788
C	2.296637	-1.388454	0.367553
C	3.850916	0.165323	-0.622402
C	2.944031	-2.444382	-0.255298
C	4.499524	-0.885481	-1.252353
C	4.046316	-2.171035	-1.059216
C	1.834605	-4.188996	0.900221
C	2.249332	-3.957148	2.205072
C	0.703296	-4.943569	0.632790
C	1.506362	-4.484981	3.250884
C	-0.021486	-5.478062	1.689099
C	0.371643	-5.245715	2.999305
H	-2.902999	1.300732	-0.014741
H	-0.577070	2.825098	-1.378831
H	-1.816884	2.779692	-3.409313
H	-1.172252	1.243860	-3.965244
H	-2.914395	1.462826	-3.820701
H	-2.055472	-0.746810	-0.891670
H	-2.836818	-0.693299	-2.461142
H	-1.082398	-0.794251	-2.362671
H	-2.858642	3.882214	-1.755926
H	1.498988	0.664476	1.760699
H	1.434055	-1.575379	0.994398
H	4.216831	1.173159	-0.771994
H	5.360768	-0.708040	-1.883069
H	3.140444	-3.376208	2.409695
H	0.397819	-5.116121	-0.391611
H	1.824145	-4.304176	4.269585
H	-0.902050	-6.072569	1.482344
H	-0.199638	-5.657972	3.820537

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	1.721953
Cl2	C15	1.723211
F3	C23	1.336330
O4	C16	1.428031
O4	C14	1.343260
O5	C14	1.203941
O6	C21	1.353831
O6	C24	1.373372
N7	C18	1.147723
C8	C12	1.509048
C8	C11	1.509214
C8	C10	1.517257
C8	C9	1.501226
C9	H30	1.084052
C9	C13	1.467545
C9	C10	1.516272
C10	H31	1.084192
C10	C14	1.472853
C11	H32	1.089285
C11	H34	1.091653
C11	H33	1.091324
C12	H35	1.087513
C12	H36	1.091297
C12	H37	1.091592
C13	C15	1.327319
C13	H38	1.083593
C16	C17	1.507551
C16	H39	1.093816
C16	C18	1.463822
C17	C19	1.391232
C17	C20	1.388330
C19	H40	1.082554
C19	C21	1.386379
C20	H41	1.082592
C20	C22	1.386261
C21	C23	1.391415
C22	H42	1.082141
C22	C23	1.376717
C24	C26	1.385915
C24	C25	1.388664
C25	H43	1.083255
C25	C27	1.387204
C26	H44	1.082815
C26	C28	1.388085
C27	C29	1.389099
C27	H45	1.082325
C28	C29	1.387507
C28	H46	1.082395
C29	H47	1.082007

Solvation input


CPCM Dielectric	-0.03050441Eh
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	-2149.93895443	Eh
Nuclear Repulsion	2880.68466127	Eh
Electronic Energy	-5030.62361570	Eh
One Electron Energy	-8674.36704229	Eh
Two Electron Energy	3643.74342659	Eh
Potential Energy	-4293.39723596	Eh
Kinetic Energy	2143.45828152	Eh
Virial Ratio	2.00302347
Dispersion correction	-0.023315450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43465	-8.91619	-0.48155
y	-19.98360	19.16969	-0.81391
z	-6.37184	5.29893	-1.07291
μ [Debye]			3.63528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93895443	Eh
Final Single Point Energy	-2149.96226988
CPCM Dielectric	-0.03050441	Eh
Nuclear Repulsion	2880.68466127	Eh
Dispersion correction	-0.023315450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License