Cyhalothrin_CONF112_water

Title:	Cyhalothrin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456006
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_CONF112_water
Cl	4.647513	-2.332434	1.013112
F	4.687507	-5.373939	0.780790
F	5.957793	-4.418384	-0.659944
F	4.156393	-5.402477	-1.306773
O	-1.634685	-1.545942	-0.192834
O	-0.043588	-0.350409	0.823978
O	-3.341660	3.797552	1.631029
N	-4.818490	-2.243543	0.263040
C	1.428709	-1.161123	-1.878368
C	2.031474	-1.844564	-0.678671
C	0.536139	-1.905678	-0.910154
C	1.449726	0.346776	-1.899231
C	1.577278	-1.771446	-3.250834
C	2.807125	-3.075541	-0.819239
C	-0.359072	-1.176926	0.005960
C	3.922247	-3.371143	-0.161542
C	-2.620410	-0.864534	0.573173
C	4.678886	-4.646270	-0.342611
C	-2.837974	0.557464	0.109714
C	-3.841955	-1.649580	0.391746
C	-2.950907	1.564213	1.054762
C	-2.931570	0.845529	-1.246952
C	-3.180654	2.870673	0.641214
C	-3.148247	2.155492	-1.643516
C	-3.281629	3.174057	-0.710225
C	-3.018152	5.116464	1.411767
C	-3.934059	6.072229	1.824233
C	-1.795555	5.487148	0.865780
C	-3.618060	7.417973	1.694107
C	-1.498744	6.835476	0.730293
C	-2.404392	7.804637	1.143550
H	2.346294	-1.173215	0.111570
H	0.135036	-2.841392	-1.283105
H	0.581546	0.736430	-2.432934
H	1.468304	0.793888	-0.908386
H	2.341082	0.688248	-2.426331
H	0.825887	-1.356591	-3.923951
H	2.559043	-1.537508	-3.665242
H	1.456570	-2.853569	-3.257483
H	2.440128	-3.812318	-1.523570
H	-2.375953	-0.885560	1.640338
H	-2.866728	1.339204	2.111154
H	-2.842308	0.062676	-1.989119
H	-3.226418	2.391777	-2.696080
H	-3.467182	4.186558	-1.043747
H	-4.881237	5.766215	2.250015
H	-1.079015	4.738203	0.552589
H	-4.329461	8.165232	2.020466
H	-0.547762	7.127692	0.304676
H	-2.163208	8.854029	1.039480

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	1.727640
F2	C18	1.338509
F3	C18	1.337249
F4	C18	1.332087
O5	C17	1.422230
O5	C15	1.342714
O6	C15	1.204912
O7	C23	1.365563
O7	C26	1.375595
N8	C20	1.150208
C9	C13	1.509381
C9	C12	1.508190
C9	C10	1.506549
C9	C11	1.512773
C10	C11	1.514380
C10	C14	1.461745
C10	H32	1.083652
C11	H33	1.084222
C11	C15	1.473685
C12	H36	1.090391
C12	H34	1.091057
C12	H35	1.087211
C13	H38	1.091019
C13	H37	1.090770
C13	H39	1.088855
C14	H40	1.083332
C14	C16	1.327947
C16	C18	1.493733
C17	H41	1.095008
C17	C20	1.463347
C17	C19	1.511359
C19	C22	1.390066
C19	C21	1.385429
C21	C23	1.389476
C21	H42	1.083365
C22	H43	1.082422
C22	C24	1.385718
C23	C25	1.388749
C24	H44	1.081588
C24	C25	1.387911
C25	H45	1.082047
C26	C27	1.386543
C26	C28	1.389335
C27	C29	1.388458
C27	H46	1.082627
C28	H47	1.082791
C28	C30	1.387243
C29	H48	1.082126
C29	C31	1.387664
C30	C31	1.389335
C30	H49	1.082084
C31	H50	1.081769

Solvation input


CPCM Dielectric	-0.04033782Eh
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	-1928.17594655	Eh
Nuclear Repulsion	3028.97048783	Eh
Electronic Energy	-4957.14643438	Eh
One Electron Energy	-8664.65118558	Eh
Two Electron Energy	3707.50475120	Eh
Potential Energy	-3849.77592784	Eh
Kinetic Energy	1921.59998129	Eh
Virial Ratio	2.00342213
Dispersion correction	-0.024494715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.08972	33.30645	0.21672
y	45.61513	-43.79149	1.82364
z	-14.43698	12.56656	-1.87042
μ [Debye]			6.66275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17594655	Eh
Final Single Point Energy	-1928.20044127
CPCM Dielectric	-0.04033782	Eh
Nuclear Repulsion	3028.97048783	Eh
Dispersion correction	-0.024494715	Eh

Report data

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