Cyhalothrin_CONF231_octanol

Title:	Cyhalothrin_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455919
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF231_octanol
Cl	2.866558	-5.680168	-1.213131
F	4.569400	-4.968229	-3.573691
F	5.786427	-5.390221	-1.856490
F	5.659464	-3.379712	-2.615182
O	-0.104671	0.056573	-0.123535
O	-0.595609	-2.120335	-0.150634
O	-3.734835	3.849776	2.342262
N	-2.522255	-0.122368	-2.484026
C	2.390860	-1.955665	1.117797
C	2.289418	-2.790269	-0.136663
C	1.696259	-1.401841	-0.104606
C	1.583697	-2.410512	2.308647
C	3.697509	-1.303566	1.494709
C	3.450485	-3.054336	-0.989640
C	0.227896	-1.243723	-0.133657
C	3.776366	-4.238121	-1.498070
C	-1.488217	0.372072	-0.130696
C	4.954149	-4.486775	-2.386163
C	-1.651166	1.838049	0.183217
C	-2.056681	0.076493	-1.453148
C	-2.611417	2.214403	1.108210
C	-0.883569	2.797265	-0.468820
C	-2.803496	3.561042	1.392775
C	-1.077824	4.134661	-0.164927
C	-2.031023	4.528875	0.764425
C	-4.426353	5.033063	2.293750
C	-4.516116	5.771169	3.464078
C	-5.072020	5.449985	1.135925
C	-5.266709	6.939018	3.476466
C	-5.808691	6.625190	1.159819
C	-5.910405	7.372933	2.326131
H	1.565749	-3.594672	-0.071989
H	2.238555	-0.617246	-0.621986
H	2.182109	-3.085864	2.922859
H	1.301969	-1.559705	2.932181
H	0.674232	-2.943410	2.034283
H	3.514262	-0.464460	2.168368
H	4.345341	-2.010988	2.015312
H	4.245214	-0.915212	0.636700
H	4.093834	-2.216114	-1.230692
H	-2.033179	-0.227787	0.604330
H	-3.214760	1.468442	1.612069
H	-0.141766	2.512285	-1.203810
H	-0.477293	4.889213	-0.655905
H	-2.159171	5.579825	0.990279
H	-4.008848	5.430117	4.357990
H	-5.009091	4.865624	0.226006
H	-5.340814	7.513269	4.391040
H	-6.313859	6.952130	0.259911
H	-6.491406	8.285741	2.338303

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	C16	1.728711
F2	C18	1.337928
F3	C18	1.337705
F4	C18	1.332482
O5	C15	1.342190
O5	C17	1.419081
O6	C15	1.202870
O7	C23	1.360987
O7	C26	1.371393
N8	C20	1.148483
C9	C13	1.508187
C9	C11	1.511112
C9	C12	1.508815
C9	C10	1.510140
C10	C14	1.464711
C10	H32	1.083948
C10	C11	1.510165
C11	C15	1.477137
C11	H33	1.085061
C12	H34	1.091537
C12	H36	1.089212
C12	H35	1.091805
C13	H39	1.089486
C13	H37	1.091556
C13	H38	1.091403
C14	H40	1.083799
C14	C16	1.328927
C16	C18	1.495898
C17	C19	1.508039
C17	C20	1.469489
C17	H41	1.094110
C19	C21	1.385401
C19	C22	1.390846
C21	C23	1.389715
C21	H42	1.083676
C22	C24	1.385177
C22	H43	1.082449
C23	C25	1.388610
C24	H44	1.082149
C24	C25	1.388412
C25	H45	1.082556
C26	C28	1.389701
C26	C27	1.386552
C27	C29	1.388314
C27	H46	1.082920
C28	H47	1.083231
C28	C30	1.387214
C29	C31	1.387767
C29	H48	1.082452
C30	C31	1.389154
C30	H49	1.082552
C31	H50	1.082095

Solvation input


CPCM Dielectric	-0.03558325Eh
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	-1928.19007233	Eh
Nuclear Repulsion	2951.57633989	Eh
Electronic Energy	-4879.76641222	Eh
One Electron Energy	-8509.89539063	Eh
Two Electron Energy	3630.12897841	Eh
Potential Energy	-3849.78909039	Eh
Kinetic Energy	1921.59901806	Eh
Virial Ratio	2.00342998
Dispersion correction	-0.023213947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.02389	30.71028	0.68639
y	48.36585	-45.38553	2.98031
z	31.22880	-28.78895	2.43985
μ [Debye]			9.94433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19007233	Eh
Final Single Point Energy	-1928.21328627
CPCM Dielectric	-0.03558325	Eh
Nuclear Repulsion	2951.57633989	Eh
Dispersion correction	-0.023213947	Eh

Report data

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