Cyhalothrin_CONF42_water

Title:	Cyhalothrin_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456058
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_CONF42_water
Cl	4.510311	-0.886845	0.376964
F	5.979845	-3.190089	-0.853740
F	4.434355	-4.655045	-0.541450
F	5.355070	-3.674961	1.141331
O	-1.858965	-1.527178	0.633028
O	-0.360731	0.127895	0.754736
O	-3.523084	3.976013	-0.186987
N	-4.749338	-2.255218	2.041584
C	0.622004	-1.491112	-1.802938
C	1.618536	-1.528738	-0.673737
C	0.174228	-1.894946	-0.413763
C	0.255619	-0.138202	-2.362607
C	0.613150	-2.580580	-2.846336
C	2.637090	-2.575342	-0.587820
C	-0.659346	-0.978431	0.382784
C	3.884921	-2.404609	-0.166189
C	-2.831729	-0.675852	1.234569
C	4.910423	-3.489426	-0.107175
C	-3.348164	0.344657	0.248082
C	-3.899550	-1.572150	1.676472
C	-3.202321	1.694431	0.527905
C	-3.914484	-0.076288	-0.950667
C	-3.612286	2.629764	-0.413669
C	-4.334061	0.870110	-1.871080
C	-4.175612	2.224340	-1.613910
C	-2.412607	4.504323	0.424779
C	-2.621140	5.594001	1.258512
C	-1.129415	4.027105	0.185072
C	-1.533668	6.215162	1.855085
C	-0.052720	4.653816	0.796862
C	-0.246043	5.747051	1.630868
H	1.913541	-0.554266	-0.302716
H	-0.059814	-2.946949	-0.295408
H	0.906965	0.094055	-3.206205
H	-0.772469	-0.140163	-2.729348
H	0.357028	0.671622	-1.643338
H	0.757737	-3.576202	-2.429342
H	-0.344206	-2.583425	-3.369061
H	1.394835	-2.406511	-3.587456
H	2.350525	-3.573447	-0.896793
H	-2.431182	-0.184319	2.126772
H	-2.766131	2.007105	1.468795
H	-4.031461	-1.130873	-1.167749
H	-4.778727	0.554130	-2.804962
H	-4.491228	2.963346	-2.338897
H	-3.626961	5.954222	1.434351
H	-0.959598	3.181303	-0.469798
H	-1.698957	7.065227	2.503931
H	0.946884	4.283610	0.610772
H	0.599999	6.230240	2.100749

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	1.729085
F2	C18	1.338143
F3	C18	1.331880
F4	C18	1.338246
O5	C15	1.342695
O5	C17	1.425790
O6	C15	1.204772
O7	C26	1.373509
O7	C23	1.368111
N8	C20	1.149795
C9	C11	1.514395
C9	C10	1.506515
C9	C12	1.509249
C9	C13	1.508542
C10	C11	1.512521
C10	H32	1.083642
C10	C14	1.462947
C11	H33	1.084202
C11	C15	1.472865
C12	H36	1.087863
C12	H34	1.090804
C12	H35	1.091544
C13	H39	1.091142
C13	H38	1.090770
C13	H37	1.089060
C14	C16	1.328158
C14	H40	1.083419
C16	C18	1.493976
C17	H41	1.094563
C17	C20	1.462488
C17	C19	1.510397
C19	C21	1.386168
C19	C22	1.391011
C21	H42	1.083190
C21	C23	1.389057
C22	H43	1.083032
C22	C24	1.385234
C23	C25	1.386464
C24	H44	1.081530
C24	C25	1.387509
C25	H45	1.082289
C26	C27	1.387802
C26	C28	1.389884
C27	C29	1.387204
C27	H46	1.082753
C28	H47	1.083085
C28	C30	1.387921
C29	H48	1.082096
C29	C31	1.388301
C30	C31	1.388561
C30	H49	1.082077
C31	H50	1.081687

Solvation input


CPCM Dielectric	-0.03903102Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17556711	Eh
Nuclear Repulsion	3124.77877766	Eh
Electronic Energy	-5052.95434477	Eh
One Electron Energy	-8856.12777070	Eh
Two Electron Energy	3803.17342593	Eh
Potential Energy	-3849.77625311	Eh
Kinetic Energy	1921.60068600	Eh
Virial Ratio	2.00342156
Dispersion correction	-0.026054593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.62343	36.50052	-0.12291
y	26.66908	-26.26320	0.40588
z	-14.25312	12.51331	-1.73981
μ [Debye]			4.55173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17556711	Eh
Final Single Point Energy	-1928.2016217
CPCM Dielectric	-0.03903102	Eh
Nuclear Repulsion	3124.77877766	Eh
Dispersion correction	-0.026054593	Eh

Report data

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