Cyhalothrin_CONF168_octanol

Title:	Cyhalothrin_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455888
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_CONF168_octanol
Cl	1.983400	-2.417768	-3.384158
F	5.412782	-2.346315	-1.566803
F	4.750412	-1.257629	-3.299499
F	4.823780	-3.402032	-3.345869
O	-1.111217	-1.269547	0.141437
O	-0.410227	-0.287687	2.019181
O	-2.685908	4.371384	0.878774
N	-3.958032	-1.608144	-1.488419
C	1.056203	-3.366609	0.947777
C	1.394343	-2.589349	-0.298243
C	1.020171	-1.856036	0.978152
C	-0.218407	-4.173211	0.937848
C	2.148509	-4.012971	1.764987
C	2.766265	-2.485377	-0.799655
C	-0.216830	-1.059828	1.115581
C	3.118913	-2.419067	-2.079462
C	-2.295750	-0.482211	0.182582
C	4.532403	-2.354504	-2.566355
C	-2.030424	0.945692	-0.235815
C	-3.215025	-1.123910	-0.758885
C	-2.496984	1.984462	0.554655
C	-1.317793	1.199911	-1.402066
C	-2.229968	3.295741	0.177771
C	-1.068760	2.512453	-1.768360
C	-1.514422	3.562933	-0.980915
C	-2.767685	4.345327	2.244926
C	-1.796331	3.750465	3.040617
C	-3.844536	5.007369	2.817910
C	-1.921730	3.815574	4.421013
C	-3.948740	5.075375	4.199403
C	-2.993447	4.475209	5.007258
H	0.624287	-2.611268	-1.059522
H	1.836343	-1.402979	1.529631
H	-0.972519	-3.788001	0.255370
H	0.002478	-5.196777	0.631495
H	-0.654705	-4.217656	1.937546
H	2.440645	-4.969466	1.327336
H	3.041926	-3.396470	1.856389
H	1.786596	-4.207629	2.776392
H	3.563015	-2.471152	-0.065476
H	-2.759014	-0.513769	1.173839
H	-3.059143	1.766775	1.454774
H	-0.957474	0.387824	-2.021621
H	-0.513968	2.723161	-2.672947
H	-1.311531	4.588159	-1.263815
H	-0.949059	3.239826	2.599700
H	-4.589792	5.471933	2.184531
H	-1.167697	3.348137	5.040722
H	-4.787271	5.596307	4.643063
H	-3.081146	4.524073	6.084597

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	1.729631
F2	C18	1.332005
F3	C18	1.337222
F4	C18	1.337856
O5	C17	1.422923
O5	C15	1.338980
O6	C15	1.204200
O7	C26	1.368845
O7	C23	1.362459
N8	C20	1.148374
C9	C13	1.509552
C9	C10	1.506996
C9	C12	1.508422
C9	C11	1.511308
C10	C14	1.464375
C10	H32	1.083057
C10	C11	1.518860
C11	C15	1.477500
C11	H33	1.084217
C12	H35	1.091022
C12	H36	1.091663
C12	H34	1.087588
C13	H38	1.089322
C13	H37	1.091680
C13	H39	1.091702
C14	H40	1.083527
C14	C16	1.329159
C16	C18	1.496391
C17	H41	1.094623
C17	C20	1.463969
C17	C19	1.511410
C19	C22	1.390184
C19	C21	1.386205
C21	C23	1.390249
C21	H42	1.083340
C22	H43	1.083127
C22	C24	1.385264
C23	C25	1.387786
C24	C25	1.386432
C24	H44	1.081882
C25	H45	1.082721
C26	C27	1.389429
C26	C28	1.387883
C27	C29	1.387608
C27	H46	1.083065
C28	H47	1.082772
C28	C30	1.387086
C29	H48	1.082175
C29	C31	1.388301
C30	H49	1.082284
C30	C31	1.387593
C31	H50	1.082007

Solvation input


CPCM Dielectric	-0.03381098Eh
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	-1928.18759753	Eh
Nuclear Repulsion	3113.98249797	Eh
Electronic Energy	-5042.17009550	Eh
One Electron Energy	-8834.55391984	Eh
Two Electron Energy	3792.38382434	Eh
Potential Energy	-3849.78998159	Eh
Kinetic Energy	1921.60238407	Eh
Virial Ratio	2.00342694
Dispersion correction	-0.025230431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.62462	28.26572	0.64111
y	9.58845	-9.89394	-0.30549
z	37.31519	-35.24410	2.07110
μ [Debye]			5.56519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18759753	Eh
Final Single Point Energy	-1928.21282796
CPCM Dielectric	-0.03381098	Eh
Nuclear Repulsion	3113.98249797	Eh
Dispersion correction	-0.025230431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License