Cyhalothrin_CONF54_water

Title:	Cyhalothrin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456068
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_CONF54_water
Cl	3.197232	-4.350705	1.319977
F	4.272310	-5.686445	-1.122701
F	5.765649	-4.379003	-0.310255
F	4.813270	-3.890392	-2.177961
O	-1.418998	-0.833424	-1.494251
O	-1.065413	-1.696387	0.537357
O	-1.631575	3.651829	0.622223
N	-4.011410	-0.175291	-3.431828
C	1.746496	-0.333899	-0.107445
C	1.846563	-1.835971	-0.028131
C	0.788582	-1.195513	-0.901599
C	1.271971	0.397866	1.124231
C	2.754451	0.455291	-0.905769
C	2.915205	-2.578346	-0.698213
C	-0.627501	-1.295074	-0.510349
C	3.535906	-3.652721	-0.224043
C	-2.795982	-0.690081	-1.177297
C	4.599186	-4.398616	-0.965314
C	-3.044228	0.427263	-0.188213
C	-3.455795	-0.398780	-2.450215
C	-2.276208	1.582037	-0.246964
C	-4.042659	0.291566	0.764683
C	-2.489597	2.590219	0.680911
C	-4.260505	1.320371	1.669834
C	-3.483832	2.468450	1.645299
C	-2.044016	4.912926	0.976654
C	-3.271013	5.428975	0.578654
C	-1.145275	5.687541	1.695172
C	-3.594193	6.735357	0.916616
C	-1.476590	6.996994	2.013043
C	-2.702463	7.524534	1.631351
H	1.482669	-2.263054	0.899176
H	0.964504	-1.205851	-1.971417
H	2.132049	0.679516	1.733182
H	0.750194	1.316426	0.847982
H	0.608705	-0.192538	1.752386
H	2.344320	1.435550	-1.152663
H	3.661920	0.613126	-0.320830
H	3.034230	-0.026615	-1.841315
H	3.212977	-2.230490	-1.679974
H	-3.219570	-1.627587	-0.802270
H	-1.500392	1.705280	-0.992935
H	-4.637413	-0.611637	0.807859
H	-5.031874	1.220098	2.421407
H	-3.650429	3.246743	2.378510
H	-3.967407	4.828788	0.006713
H	-0.192285	5.270097	1.994823
H	-4.549527	7.139373	0.608383
H	-0.772936	7.602109	2.569543
H	-2.960111	8.543822	1.885829

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	1.727970
F2	C18	1.337954
F3	C18	1.337955
F4	C18	1.332155
O5	C17	1.420244
O5	C15	1.344489
O6	C15	1.204370
O7	C26	1.373352
O7	C23	1.366258
N8	C20	1.149878
C9	C11	1.513492
C9	C13	1.508680
C9	C12	1.509198
C9	C10	1.507489
C10	C11	1.514086
C10	H32	1.083844
C10	C14	1.463600
C11	C15	1.472508
C11	H33	1.084235
C12	H35	1.091933
C12	H36	1.087694
C12	H34	1.090817
C13	H38	1.091130
C13	H39	1.088924
C13	H37	1.090904
C14	H40	1.083294
C14	C16	1.328303
C16	C18	1.495462
C17	C20	1.463055
C17	H41	1.094984
C17	C19	1.512736
C19	C21	1.388096
C19	C22	1.386827
C21	H42	1.083306
C21	C23	1.386693
C22	C24	1.387514
C22	H43	1.082299
C23	C25	1.390459
C24	C25	1.386329
C24	H44	1.081632
C25	H45	1.082170
C26	C28	1.387095
C26	C27	1.389328
C27	C29	1.387551
C27	H46	1.082731
C28	C30	1.387616
C28	H47	1.082700
C29	H48	1.082081
C29	C31	1.388823
C30	C31	1.388075
C30	H49	1.082121
C31	H50	1.081707

Solvation input


CPCM Dielectric	-0.03984353Eh
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	-1928.17574826	Eh
Nuclear Repulsion	3070.93280030	Eh
Electronic Energy	-4999.10854856	Eh
One Electron Energy	-8748.57033616	Eh
Two Electron Energy	3749.46178760	Eh
Potential Energy	-3849.77007162	Eh
Kinetic Energy	1921.59432336	Eh
Virial Ratio	2.00342498
Dispersion correction	-0.025390852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.84280	29.65138	-0.19143
y	52.11521	-50.11162	2.00359
z	10.20365	-9.13624	1.06741
μ [Debye]			5.79084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17574826	Eh
Final Single Point Energy	-1928.20113911
CPCM Dielectric	-0.03984353	Eh
Nuclear Repulsion	3070.9328003	Eh
Dispersion correction	-0.025390852	Eh

Report data

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