Cyhalothrin_CONF127_octanol

Title:	Cyhalothrin_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455859
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_CONF127_octanol
Cl	5.247802	-2.407122	-0.543644
F	3.533236	-5.865358	-0.123096
F	5.081599	-4.945556	1.053205
F	5.427382	-5.381542	-1.021664
O	-0.778631	-0.579435	0.474182
O	0.954774	0.591622	-0.331020
O	-4.221085	4.205169	-0.412047
N	-1.887327	-0.184437	3.570026
C	1.180201	-1.862496	-2.276586
C	2.179909	-2.018022	-1.162821
C	0.720858	-1.740892	-0.840748
C	1.303313	-0.644522	-3.158222
C	0.692228	-3.079416	-3.025187
C	2.724078	-3.328251	-0.801224
C	0.356189	-0.446412	-0.235692
C	3.994552	-3.595960	-0.521632
C	-1.314269	0.558477	1.130421
C	4.504389	-4.953271	-0.153129
C	-2.571383	1.048981	0.450386
C	-1.627223	0.127636	2.495784
C	-2.775714	2.416184	0.332475
C	-3.524729	0.144339	-0.002565
C	-3.960858	2.881415	-0.226699
C	-4.688675	0.624833	-0.580619
C	-4.918019	1.987912	-0.686591
C	-3.773318	5.149508	0.472456
C	-3.810409	4.959157	1.848472
C	-3.337795	6.352555	-0.064908
C	-3.390243	5.984067	2.684099
C	-2.934307	7.372974	0.783948
C	-2.950735	7.192184	2.159808
H	2.846469	-1.173000	-1.034427
H	0.146766	-2.583336	-0.472331
H	1.909285	-0.891544	-4.031821
H	0.322371	-0.328199	-3.517897
H	1.773550	0.203491	-2.666270
H	0.505487	-3.936401	-2.379517
H	-0.243186	-2.850887	-3.538732
H	1.420155	-3.379940	-3.780912
H	2.025853	-4.155301	-0.755679
H	-0.579785	1.366608	1.197321
H	-2.013577	3.105689	0.675520
H	-3.371451	-0.922547	0.095003
H	-5.436855	-0.069022	-0.940318
H	-5.834067	2.360321	-1.127563
H	-4.165899	4.028684	2.273162
H	-3.322047	6.488864	-1.139018
H	-3.415816	5.834864	3.755794
H	-2.598683	8.311672	0.362400
H	-2.627913	7.987487	2.818541

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	1.727558
F2	C18	1.332645
F3	C18	1.337338
F4	C18	1.337791
O5	C15	1.345152
O5	C17	1.418591
O6	C15	1.202042
O7	C26	1.369167
O7	C23	1.361762
N8	C20	1.148494
C9	C10	1.504685
C9	C12	1.508608
C9	C11	1.512420
C9	C13	1.509773
C10	C11	1.519658
C10	H32	1.083905
C10	C14	1.464094
C11	C15	1.474705
C11	H33	1.083986
C12	H36	1.087320
C12	H34	1.091511
C12	H35	1.091638
C13	H39	1.091473
C13	H38	1.091308
C13	H37	1.089121
C14	H40	1.083330
C14	C16	1.328136
C16	C18	1.496002
C17	C20	1.465531
C17	C19	1.511085
C17	H41	1.094083
C19	C21	1.387407
C19	C22	1.390112
C21	H42	1.083490
C21	C23	1.390569
C22	H43	1.082247
C22	C24	1.385565
C23	C25	1.387806
C24	C25	1.386295
C24	H44	1.081939
C25	H45	1.082723
C26	C27	1.389615
C26	C28	1.387718
C27	C29	1.387535
C27	H46	1.082827
C28	H47	1.082839
C28	C30	1.387305
C29	C31	1.388379
C29	H48	1.082333
C30	H49	1.082359
C30	C31	1.387784
C31	H50	1.081966

Solvation input


CPCM Dielectric	-0.03287787Eh
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	-1928.18898381	Eh
Nuclear Repulsion	3001.81196320	Eh
Electronic Energy	-4930.00094701	Eh
One Electron Energy	-8610.13621539	Eh
Two Electron Energy	3680.13526838	Eh
Potential Energy	-3849.79510310	Eh
Kinetic Energy	1921.60611929	Eh
Virial Ratio	2.00342571
Dispersion correction	-0.023393570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.48876	40.09076	-1.39799
y	36.69737	-36.24976	0.44760
z	-12.30897	10.37025	-1.93872
μ [Debye]			6.18099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18898381	Eh
Final Single Point Energy	-1928.21237738
CPCM Dielectric	-0.03287787	Eh
Nuclear Repulsion	3001.8119632	Eh
Dispersion correction	-0.023393570	Eh

Report data

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