Cyhalothrin_CONF44_octanol

Title:	Cyhalothrin_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455968
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_CONF44_octanol
Cl	4.572442	-0.802568	0.167005
F	4.513682	-4.569561	-0.762374
F	5.454993	-3.587658	0.908188
F	6.042026	-3.091906	-1.096497
O	-1.816504	-1.624244	0.447706
O	-0.368469	0.065986	0.654865
O	-3.606139	3.880101	0.141618
N	-4.633558	-2.575275	1.860243
C	0.696955	-1.382216	-1.973642
C	1.666118	-1.471622	-0.823257
C	0.221682	-1.873735	-0.623153
C	0.321337	-0.005005	-2.461465
C	0.740955	-2.406135	-3.080815
C	2.699345	-2.506275	-0.768451
C	-0.637628	-1.024729	0.223837
C	3.953209	-2.324359	-0.369577
C	-2.798192	-0.860073	1.144463
C	4.988957	-3.401526	-0.331967
C	-3.372750	0.228150	0.268880
C	-3.821678	-1.830511	1.535909
C	-3.236173	1.551776	0.658321
C	-3.979179	-0.098311	-0.938969
C	-3.688930	2.559465	-0.184230
C	-4.447397	0.916939	-1.757422
C	-4.295848	2.246310	-1.392184
C	-2.525702	4.377644	0.818663
C	-1.229371	3.921605	0.608687
C	-2.774069	5.423495	1.696998
C	-0.183746	4.515987	1.300982
C	-1.716687	6.016376	2.370859
C	-0.418590	5.561879	2.183111
H	1.935051	-0.515609	-0.389453
H	0.004182	-2.934924	-0.571462
H	0.384153	0.760225	-1.690531
H	0.992602	0.292687	-3.268830
H	-0.695448	-0.001784	-2.859431
H	0.912315	-3.421067	-2.724366
H	-0.205639	-2.409198	-3.623790
H	1.530514	-2.162817	-3.794160
H	2.418265	-3.505821	-1.078023
H	-2.385301	-0.433789	2.064245
H	-2.769362	1.788100	1.606646
H	-4.088353	-1.132182	-1.243196
H	-4.925750	0.675012	-2.697268
H	-4.649109	3.039364	-2.039203
H	-1.024754	3.115051	-0.084031
H	-3.788315	5.773014	1.844983
H	0.824542	4.155980	1.141378
H	-1.913992	6.833821	3.052312
H	0.403257	6.019743	2.717558

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	1.728357
F2	C18	1.332457
F3	C18	1.337841
F4	C18	1.337657
O5	C17	1.425882
O5	C15	1.341374
O6	C15	1.203283
O7	C26	1.368679
O7	C23	1.362758
N8	C20	1.148484
C9	C11	1.513703
C9	C10	1.506870
C9	C12	1.508566
C9	C13	1.508701
C10	C11	1.512657
C10	H32	1.083730
C10	C14	1.463239
C11	H33	1.084482
C11	C15	1.475336
C12	H34	1.088054
C12	H35	1.091355
C12	H36	1.091897
C13	H39	1.091544
C13	H38	1.091271
C13	H37	1.089269
C14	C16	1.328295
C14	H40	1.083482
C16	C18	1.494817
C17	C19	1.510295
C17	H41	1.094621
C17	C20	1.463729
C19	C21	1.386472
C19	C22	1.390407
C21	C23	1.389359
C21	H42	1.083089
C22	H43	1.083218
C22	C24	1.385578
C23	C25	1.387649
C24	H44	1.081971
C24	C25	1.386937
C25	H45	1.082756
C26	C28	1.388151
C26	C27	1.390157
C27	H46	1.082708
C27	C29	1.387766
C28	H47	1.082940
C28	C30	1.386958
C29	C31	1.388234
C29	H48	1.082462
C30	C31	1.388118
C30	H49	1.082370
C31	H50	1.081991

Solvation input


CPCM Dielectric	-0.03281373Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18955730	Eh
Nuclear Repulsion	3118.71541237	Eh
Electronic Energy	-5046.90496967	Eh
One Electron Energy	-8843.97486369	Eh
Two Electron Energy	3797.06989402	Eh
Potential Energy	-3849.80390938	Eh
Kinetic Energy	1921.61435208	Eh
Virial Ratio	2.00342171
Dispersion correction	-0.025758945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.23045	37.08245	-0.14799
y	26.69093	-26.08015	0.61078
z	-12.02637	10.44526	-1.58111
μ [Debye]			4.32468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1895573	Eh
Final Single Point Energy	-1928.21531624
CPCM Dielectric	-0.03281373	Eh
Nuclear Repulsion	3118.71541237	Eh
Dispersion correction	-0.025758945	Eh

Report data

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