Cyhalothrin_CONF57_octanol

Title:	Cyhalothrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455979
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_CONF57_octanol
Cl	3.400344	-4.320541	1.261257
F	4.375685	-5.649447	-1.267687
F	5.867627	-4.334681	-0.463096
F	4.866688	-3.824056	-2.298386
O	-1.456253	-0.898942	-1.342167
O	-0.988080	-1.735502	0.675527
O	-1.709228	3.723673	0.505730
N	-4.151200	-0.321613	-3.157006
C	1.777686	-0.381550	-0.130333
C	1.889007	-1.883753	-0.059186
C	0.781216	-1.247514	-0.870487
C	1.372861	0.345989	1.128655
C	2.733621	0.413549	-0.985154
C	2.939862	-2.608541	-0.775681
C	-0.611321	-1.345225	-0.397372
C	3.630922	-3.643828	-0.311950
C	-2.814997	-0.759322	-0.955438
C	4.687562	-4.360564	-1.091792
C	-3.022351	0.397109	-0.001821
C	-3.546351	-0.519223	-2.201371
C	-2.307581	1.573548	-0.182648
C	-3.940574	0.281421	1.030668
C	-2.498902	2.630134	0.695316
C	-4.133582	1.353425	1.890140
C	-3.413295	2.527478	1.738077
C	-2.166218	4.978357	0.811004
C	-1.290122	5.828893	1.468721
C	-3.426252	5.415833	0.422148
C	-1.679399	7.133856	1.736276
C	-3.806493	6.718701	0.708444
C	-2.938700	7.582306	1.364016
H	1.577497	-2.313048	0.886036
H	0.893938	-1.255036	-1.949109
H	2.266461	0.640308	1.681724
H	0.821520	1.257448	0.887976
H	0.759712	-0.252320	1.799180
H	2.303619	1.390748	-1.211469
H	3.672956	0.579652	-0.454694
H	2.964520	-0.066382	-1.935446
H	3.168497	-2.275027	-1.780662
H	-3.203375	-1.684755	-0.517358
H	-1.596353	1.681834	-0.993045
H	-4.495375	-0.637894	1.168695
H	-4.842182	1.269491	2.703517
H	-3.560603	3.343785	2.433494
H	-0.310081	5.473084	1.761337
H	-4.104984	4.755522	-0.103563
H	-0.993764	7.798499	2.245906
H	-4.788159	7.060940	0.407297
H	-3.241367	8.598540	1.579451

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	1.728030
F2	C18	1.337694
F3	C18	1.337341
F4	C18	1.332590
O5	C17	1.419591
O5	C15	1.343769
O6	C15	1.202238
O7	C26	1.369768
O7	C23	1.362114
N8	C20	1.148099
C9	C12	1.509386
C9	C13	1.508878
C9	C11	1.513497
C9	C10	1.508001
C10	H32	1.083871
C10	C14	1.463892
C10	C11	1.513344
C11	H33	1.084522
C11	C15	1.473955
C12	H35	1.092090
C12	H34	1.091343
C12	H36	1.087901
C13	H38	1.091480
C13	H39	1.089359
C13	H37	1.091347
C14	H40	1.083279
C14	C16	1.328318
C16	C18	1.496112
C17	C20	1.464539
C17	H41	1.095070
C17	C19	1.513180
C19	C21	1.388382
C19	C22	1.386561
C21	H42	1.083658
C21	C23	1.387011
C22	C24	1.387493
C22	H43	1.082587
C23	C25	1.390684
C24	C25	1.385762
C24	H44	1.082008
C25	H45	1.082433
C26	C27	1.386920
C26	C28	1.389345
C27	C29	1.387822
C27	H46	1.082915
C28	C30	1.387088
C28	H47	1.083079
C29	H48	1.082390
C29	C31	1.387632
C30	H49	1.082352
C30	C31	1.388759
C31	H50	1.082013

Solvation input


CPCM Dielectric	-0.03362998Eh
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	-1928.18978010	Eh
Nuclear Repulsion	3063.01622153	Eh
Electronic Energy	-4991.20600163	Eh
One Electron Energy	-8732.72014386	Eh
Two Electron Energy	3741.51414223	Eh
Potential Energy	-3849.80481946	Eh
Kinetic Energy	1921.61503937	Eh
Virial Ratio	2.00342147
Dispersion correction	-0.025207389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83190	30.64405	-0.18785
y	51.82973	-49.85636	1.97337
z	10.38888	-9.30449	1.08439
μ [Debye]			5.74321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1897801	Eh
Final Single Point Energy	-1928.21498749
CPCM Dielectric	-0.03362998	Eh
Nuclear Repulsion	3063.01622153	Eh
Dispersion correction	-0.025207389	Eh

Report data

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