Cyhalothrin_CONF49_octanol

Title:	Cyhalothrin_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455971
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_CONF49_octanol
Cl	2.045243	-0.202889	-1.937772
F	4.848933	-0.682948	-0.318355
F	3.849991	-0.024067	1.468825
F	3.881251	1.230816	-0.279723
O	-2.313292	-2.181877	-0.157245
O	-2.410572	-2.096560	2.069545
O	-1.001295	2.609164	-0.977281
N	-4.436224	-1.820656	-2.662739
C	0.336321	-3.690219	0.165586
C	0.581219	-2.218020	-0.025458
C	-0.359741	-2.703368	1.070842
C	-0.408076	-4.427249	-0.921352
C	1.395391	-4.542027	0.825099
C	1.819503	-1.553123	0.384320
C	-1.782166	-2.317703	1.066770
C	2.498812	-0.667977	-0.338136
C	-3.542705	-1.469588	-0.233546
C	3.770836	-0.030298	0.136679
C	-3.318508	0.000288	0.036867
C	-4.030513	-1.682543	-1.597463
C	-2.271190	0.652454	-0.606881
C	-4.103038	0.673731	0.959112
C	-2.018354	1.978929	-0.312567
C	-3.844671	2.010987	1.233318
C	-2.800307	2.669248	0.606042
C	0.099432	3.013219	-0.274857
C	0.870018	4.011976	-0.858274
C	0.469747	2.456274	0.943851
C	2.012026	4.458712	-0.212619
C	1.613385	2.921402	1.580599
C	2.386199	3.923707	1.013476
H	0.097366	-1.798441	-0.899119
H	0.042704	-2.663737	2.077063
H	-1.014996	-5.228608	-0.496027
H	-1.056675	-3.790404	-1.517233
H	0.309826	-4.886610	-1.602994
H	1.885176	-4.048261	1.663674
H	0.951607	-5.464113	1.204166
H	2.165193	-4.817640	0.102349
H	2.204758	-1.789992	1.369530
H	-4.291000	-1.878960	0.452388
H	-1.645656	0.140317	-1.329089
H	-4.907825	0.159227	1.468704
H	-4.456049	2.540915	1.951517
H	-2.594607	3.709511	0.826132
H	0.573381	4.433989	-1.810585
H	-0.113982	1.667931	1.401970
H	2.607436	5.238270	-0.670447
H	1.896569	2.490253	2.532271
H	3.274745	4.280457	1.517248

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	1.726519
F2	C18	1.339888
F3	C18	1.334510
F4	C18	1.332663
O5	C17	1.422896
O5	C15	1.341177
O6	C15	1.203892
O7	C26	1.366843
O7	C23	1.368740
N8	C20	1.148255
C9	C13	1.510683
C9	C10	1.504607
C9	C11	1.509260
C9	C12	1.509561
C10	C14	1.464020
C10	C11	1.524087
C10	H32	1.083256
C11	C15	1.473787
C11	H33	1.084441
C12	H34	1.091526
C12	H35	1.086888
C12	H36	1.091344
C13	H38	1.091274
C13	H37	1.089450
C13	H39	1.091295
C14	H40	1.084051
C14	C16	1.329243
C16	C18	1.500043
C17	C19	1.511265
C17	C20	1.464096
C17	H41	1.094548
C19	C21	1.391620
C19	C22	1.385478
C21	C23	1.382057
C21	H42	1.084049
C22	C24	1.389315
C22	H43	1.082627
C23	C25	1.389904
C24	H44	1.081858
C24	C25	1.384731
C25	H45	1.083005
C26	C28	1.390169
C26	C27	1.389854
C27	C29	1.385866
C27	H46	1.083044
C28	C30	1.389136
C28	H47	1.082634
C29	H48	1.082511
C29	C31	1.389081
C30	C31	1.386898
C30	H49	1.082480
C31	H50	1.081929

Solvation input


CPCM Dielectric	-0.03520612Eh
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	-1928.18424407	Eh
Nuclear Repulsion	3370.39569740	Eh
Electronic Energy	-5298.57994148	Eh
One Electron Energy	-9347.80827678	Eh
Two Electron Energy	4049.22833530	Eh
Potential Energy	-3849.79652559	Eh
Kinetic Energy	1921.61228151	Eh
Virial Ratio	2.00342003
Dispersion correction	-0.030432413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.12645	19.35607	0.22962
y	-10.63111	9.85163	-0.77947
z	9.84445	-8.03662	1.80783
μ [Debye]			5.03798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18424407	Eh
Final Single Point Energy	-1928.21467649
CPCM Dielectric	-0.03520612	Eh
Nuclear Repulsion	3370.3956974	Eh
Dispersion correction	-0.030432413	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License