Cyhalothrin_CONF1_water

Title:	Cyhalothrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456002
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_CONF1_water
Cl	2.019411	-0.062447	-2.124286
F	4.973935	-0.697620	-1.295910
F	4.578668	-0.268011	0.778123
F	4.240493	1.229144	-0.730139
O	-2.043727	-1.757675	-0.079462
O	-2.201505	-1.388174	2.116445
O	-1.492117	3.211384	-0.212114
N	-4.075282	-2.140784	-2.644993
C	0.471961	-3.345683	0.613553
C	0.809844	-1.997499	0.039260
C	-0.121240	-2.101506	1.239085
C	-0.362280	-4.279538	-0.231044
C	1.478297	-4.083641	1.463662
C	2.128061	-1.389165	0.223099
C	-1.542267	-1.718970	1.162069
C	2.731415	-0.575481	-0.636258
C	-3.379696	-1.326751	-0.261495
C	4.130870	-0.073522	-0.462357
C	-3.526888	0.177488	-0.161401
C	-3.749756	-1.788964	-1.599611
C	-2.419546	0.995834	-0.312641
C	-4.780148	0.720238	0.092270
C	-2.562239	2.363672	-0.125458
C	-4.915582	2.094922	0.206614
C	-3.806217	2.923625	0.119833
C	-0.293020	2.871483	0.366073
C	0.840322	3.439987	-0.198669
C	-0.191758	2.055460	1.487510
C	2.082762	3.192117	0.364233
C	1.062202	1.802608	2.027490
C	2.202362	2.367048	1.474597
H	0.323313	-1.774973	-0.902400
H	0.308646	-1.832774	2.197139
H	-0.966207	-3.774661	-0.980240
H	0.298479	-4.968033	-0.759576
H	-1.024804	-4.878490	0.395800
H	2.010889	-3.438257	2.160368
H	0.971398	-4.848465	2.053437
H	2.214280	-4.584751	0.833376
H	2.665565	-1.634972	1.130865
H	-4.056474	-1.813606	0.449227
H	-1.445811	0.584834	-0.548664
H	-5.641546	0.074497	0.207363
H	-5.888885	2.526268	0.397806
H	-3.903907	3.993934	0.248497
H	0.747701	4.075909	-1.070106
H	-1.067167	1.615276	1.946578
H	2.960135	3.647131	-0.075276
H	1.139975	1.160305	2.895001
H	3.173079	2.169520	1.908516

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	1.727536
F2	C18	1.339801
F3	C18	1.333094
F4	C18	1.334415
O5	C17	1.415502
O5	C15	1.339537
O6	C15	1.206173
O7	C23	1.367950
O7	C26	1.373924
N8	C20	1.150030
C9	C10	1.503854
C9	C13	1.509960
C9	C11	1.513656
C9	C12	1.510426
C10	C14	1.463408
C10	H32	1.083030
C10	C11	1.522273
C11	C15	1.473629
C11	H33	1.083922
C12	H35	1.090859
C12	H34	1.086703
C12	H36	1.091153
C13	H39	1.090891
C13	H37	1.088841
C13	H38	1.090751
C14	C16	1.328387
C14	H40	1.083222
C16	C18	1.496890
C17	C19	1.514734
C17	C20	1.463263
C17	H41	1.095528
C19	C21	1.385197
C19	C22	1.389096
C21	H42	1.082953
C21	C23	1.387941
C22	C24	1.386064
C22	H43	1.082698
C23	C25	1.386072
C24	H44	1.081634
C24	C25	1.387433
C25	H45	1.082432
C26	C28	1.390600
C26	C27	1.388018
C27	H46	1.082764
C27	C29	1.386346
C28	H47	1.082057
C28	C30	1.388499
C29	H48	1.081660
C29	C31	1.388507
C30	H49	1.082209
C30	C31	1.387173
C31	H50	1.081478

Solvation input


CPCM Dielectric	-0.04017076Eh
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	-1928.17218200	Eh
Nuclear Repulsion	3390.91543743	Eh
Electronic Energy	-5319.08761943	Eh
One Electron Energy	-9388.43945194	Eh
Two Electron Energy	4069.35183251	Eh
Potential Energy	-3849.77928340	Eh
Kinetic Energy	1921.60710140	Eh
Virial Ratio	2.00341645
Dispersion correction	-0.032079294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72687	22.84119	0.11432
y	-12.65714	11.49803	-1.15911
z	16.08791	-14.26794	1.81997
μ [Debye]			5.49223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.172182	Eh
Final Single Point Energy	-1928.20426129
CPCM Dielectric	-0.04017076	Eh
Nuclear Repulsion	3390.91543743	Eh
Dispersion correction	-0.032079294	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License