Cyhalothrin_CONF71_octanol

Title:	Cyhalothrin_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455988
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_CONF71_octanol
Cl	2.733223	-5.226164	-1.145857
F	5.648656	-2.681442	-0.834067
F	5.199345	-4.039048	-2.442892
F	5.625925	-4.805305	-0.485009
O	-0.641184	0.214343	-0.864527
O	-1.288128	-1.907341	-0.574130
O	-3.171451	3.575534	2.295005
N	-1.584065	2.520963	-3.028559
C	1.127648	-1.972441	1.404800
C	1.548958	-2.584502	0.096625
C	0.899500	-1.211358	0.116382
C	-0.018959	-2.622505	2.138567
C	2.167626	-1.399680	2.337938
C	2.962230	-2.682202	-0.272815
C	-0.447245	-1.053523	-0.463087
C	3.557491	-3.749075	-0.795146
C	-1.937872	0.543345	-1.358961
C	5.012270	-3.812158	-1.138381
C	-2.859210	0.953487	-0.236760
C	-1.729146	1.645539	-2.299911
C	-2.573288	2.100881	0.494233
C	-3.959481	0.169190	0.080652
C	-3.415332	2.471692	1.531301
C	-4.781673	0.543177	1.134535
C	-4.519719	1.695227	1.858148
C	-2.805159	4.750774	1.693658
C	-1.871343	5.535252	2.355600
C	-3.376925	5.180234	0.501221
C	-1.507574	6.761534	1.817486
C	-2.994982	6.403985	-0.029443
C	-2.060862	7.198786	0.621544
H	0.910125	-3.387943	-0.252129
H	1.559915	-0.366007	-0.039366
H	0.377024	-3.338920	2.860934
H	-0.594719	-1.879616	2.694240
H	-0.701432	-3.162326	1.487066
H	1.693735	-0.726306	3.054142
H	2.651712	-2.197077	2.904975
H	2.943628	-0.832121	1.825743
H	3.578290	-1.808325	-0.097029
H	-2.370979	-0.290244	-1.919616
H	-1.706180	2.706139	0.253301
H	-4.175038	-0.725034	-0.489973
H	-5.641176	-0.062835	1.388911
H	-5.167108	1.996104	2.672281
H	-1.436458	5.188881	3.285247
H	-4.115477	4.576048	-0.011044
H	-0.779617	7.372978	2.335228
H	-3.439076	6.737912	-0.958727
H	-1.769736	8.152459	0.201253

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	1.727486
F2	C18	1.332709
F3	C18	1.337245
F4	C18	1.337837
O5	C15	1.343968
O5	C17	1.426221
O6	C15	1.203503
O7	C26	1.370028
O7	C23	1.364254
N8	C20	1.148191
C9	C13	1.510085
C9	C11	1.513711
C9	C10	1.504474
C9	C12	1.508544
C10	C14	1.464025
C10	H32	1.084092
C10	C11	1.519115
C11	H33	1.083985
C11	C15	1.474591
C12	H34	1.091727
C12	H36	1.087028
C12	H35	1.091859
C13	H38	1.091656
C13	H37	1.091308
C13	H39	1.089333
C14	C16	1.328677
C14	H40	1.083555
C16	C18	1.496052
C17	H41	1.093977
C17	C20	1.464167
C17	C19	1.508779
C19	C21	1.390185
C19	C22	1.387973
C21	C23	1.386380
C21	H42	1.084556
C22	H43	1.082458
C22	C24	1.387997
C23	C25	1.389028
C24	C25	1.385444
C24	H44	1.081990
C25	H45	1.082798
C26	C27	1.387655
C26	C28	1.390417
C27	C29	1.387682
C27	H46	1.083209
C28	C30	1.387462
C28	H47	1.083012
C29	C31	1.388378
C29	H48	1.082516
C30	C31	1.388551
C30	H49	1.082726
C31	H50	1.082077

Solvation input


CPCM Dielectric	-0.03235825Eh
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	-1928.19016099	Eh
Nuclear Repulsion	3049.10317343	Eh
Electronic Energy	-4977.29333442	Eh
One Electron Energy	-8705.01680879	Eh
Two Electron Energy	3727.72347437	Eh
Potential Energy	-3849.78702864	Eh
Kinetic Energy	1921.59686766	Eh
Virial Ratio	2.00343115
Dispersion correction	-0.024290435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.21219	35.41509	-0.79711
y	35.25365	-34.87549	0.37816
z	24.30122	-22.43634	1.86488
μ [Debye]			5.24385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19016099	Eh
Final Single Point Energy	-1928.21445142
CPCM Dielectric	-0.03235825	Eh
Nuclear Repulsion	3049.10317343	Eh
Dispersion correction	-0.024290435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License