Cyhalothrin_CONF48_water

Title:	Cyhalothrin_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456063
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_CONF48_water
Cl	3.661220	-3.139404	1.709705
F	4.737551	-4.964996	-0.459953
F	5.991125	-3.248821	-0.164593
F	4.843337	-3.437743	-1.974924
O	-1.876487	-1.349758	-1.209569
O	-1.149810	-1.536588	0.897617
O	-2.425330	3.558859	-0.465324
N	-4.740277	-1.489154	-2.833254
C	1.293786	-0.096528	-0.568848
C	1.659056	-1.473763	-0.073002
C	0.413388	-1.281737	-0.905703
C	0.861383	0.920040	0.458623
C	2.049790	0.518916	-1.720887
C	2.776993	-2.207230	-0.665373
C	-0.910410	-1.418415	-0.276604
C	3.676277	-2.926975	-0.005183
C	-3.208069	-1.230389	-0.732113
C	4.812507	-3.644071	-0.658945
C	-3.462386	0.109553	-0.075728
C	-4.051262	-1.380472	-1.918646
C	-2.832661	1.248584	-0.561582
C	-4.315802	0.186329	1.014164
C	-3.055437	2.464490	0.064004
C	-4.547221	1.416584	1.613778
C	-3.920722	2.561143	1.147953
C	-1.899316	4.503989	0.384416
C	-1.162106	4.146901	1.507099
C	-2.085676	5.837029	0.050483
C	-0.617141	5.144649	2.302574
C	-1.527319	6.824084	0.851392
C	-0.797414	6.484188	1.982088
H	1.490150	-1.633103	0.985759
H	0.457233	-1.603554	-1.940198
H	1.737300	1.454747	0.829258
H	0.193510	1.657181	0.009029
H	0.358250	0.485139	1.319527
H	1.459908	1.324575	-2.160213
H	2.991313	0.947976	-1.374627
H	2.272877	-0.190385	-2.515938
H	2.882480	-2.154741	-1.742219
H	-3.461610	-2.042628	-0.042879
H	-2.161011	1.205307	-1.410404
H	-4.792969	-0.706579	1.397122
H	-5.217906	1.485039	2.459595
H	-4.106856	3.514389	1.626053
H	-1.006889	3.105326	1.760927
H	-2.660214	6.099670	-0.828754
H	-0.042745	4.868254	3.177164
H	-1.673381	7.864120	0.590535
H	-0.369681	7.256122	2.607628

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	1.728061
F2	C18	1.337931
F3	C18	1.337814
F4	C18	1.332412
O5	C15	1.344783
O5	C17	1.419621
O6	C15	1.204189
O7	C23	1.369258
O7	C26	1.375507
N8	C20	1.150244
C9	C12	1.508668
C9	C13	1.509141
C9	C11	1.514362
C9	C10	1.508662
C10	H32	1.083925
C10	C11	1.510614
C10	C14	1.462416
C11	H33	1.084282
C11	C15	1.472035
C12	H34	1.091106
C12	H36	1.087859
C12	H35	1.091589
C13	H39	1.088569
C13	H37	1.090896
C13	H38	1.091079
C14	H40	1.083273
C14	C16	1.327628
C16	C18	1.494205
C17	C20	1.463339
C17	C19	1.513593
C17	H41	1.095015
C19	C22	1.386390
C19	C21	1.389244
C21	H42	1.083275
C21	C23	1.385429
C22	C24	1.388027
C22	H43	1.082419
C23	C25	1.390326
C24	C25	1.385464
C24	H44	1.081624
C25	H45	1.082545
C26	C28	1.386808
C26	C27	1.389751
C27	H46	1.083236
C27	C29	1.387540
C28	C30	1.388343
C28	H47	1.082650
C29	C31	1.389091
C29	H48	1.082235
C30	C31	1.388079
C30	H49	1.082153
C31	H50	1.081729

Solvation input


CPCM Dielectric	-0.04021305Eh
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	-1928.17541304	Eh
Nuclear Repulsion	3123.04755252	Eh
Electronic Energy	-5051.22296557	Eh
One Electron Energy	-8852.46368691	Eh
Two Electron Energy	3801.24072134	Eh
Potential Energy	-3849.77571634	Eh
Kinetic Energy	1921.60030329	Eh
Virial Ratio	2.00342168
Dispersion correction	-0.026892488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.67999	30.75103	0.07104
y	45.56858	-43.65737	1.91121
z	4.46416	-3.57823	0.88593
μ [Debye]			5.35751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17541304	Eh
Final Single Point Energy	-1928.20230553
CPCM Dielectric	-0.04021305	Eh
Nuclear Repulsion	3123.04755252	Eh
Dispersion correction	-0.026892488	Eh

Report data

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