Cyfluthrin_CONF14_octanol

Title:	Cyfluthrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455050
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF14_octanol
Cl	-4.046744	3.911346	1.639870
Cl	-5.720436	3.592277	-0.690510
F	4.951709	-2.614592	1.842485
O	0.977986	0.983729	-1.492219
O	0.784978	2.022034	0.477621
O	2.567128	-3.206734	0.969478
N	3.241346	0.746027	-3.872013
C	-1.891133	0.317371	0.451645
C	-2.194093	1.777093	0.260230
C	-1.153153	1.112854	-0.610391
C	-2.857665	-0.725070	-0.054263
C	-1.189736	-0.089094	1.723248
C	-3.442323	2.223843	-0.373883
C	0.271078	1.446746	-0.444517
C	-4.281899	3.118760	0.130054
C	2.384067	1.126802	-1.432281
C	3.049230	0.124995	-0.511073
C	2.844830	0.919158	-2.808086
C	2.426703	-1.084644	-0.218638
C	4.306562	0.414724	-0.008793
C	3.070778	-2.009979	0.587497
C	4.961051	-0.514960	0.787876
C	4.341197	-1.708051	1.072883
C	1.337895	-3.618929	0.510279
C	0.299017	-3.708502	1.422397
C	1.165912	-3.990503	-0.815277
C	-0.935050	-4.182673	0.997588
C	-0.075789	-4.449554	-1.229834
C	-1.127501	-4.547201	-0.327704
H	-1.801777	2.423122	1.037730
H	-1.444784	0.887922	-1.630386
H	-3.677043	-0.862644	0.653844
H	-3.290610	-0.474425	-1.022020
H	-2.349749	-1.685201	-0.163502
H	-0.544416	-0.952876	1.552026
H	-0.586069	0.704832	2.157583
H	-1.931592	-0.377630	2.470196
H	-3.705255	1.790148	-1.331761
H	2.670045	2.144032	-1.142432
H	1.444660	-1.306696	-0.615466
H	4.784671	1.359347	-0.234532
H	5.945252	-0.309855	1.188607
H	0.457251	-3.420606	2.454244
H	1.990038	-3.924713	-1.515036
H	-1.748389	-4.260497	1.707441
H	-0.217866	-4.737332	-2.263358
H	-2.092208	-4.911050	-0.656224

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	C15	1.721347
Cl2	C15	1.722479
F3	C23	1.336723
O4	C16	1.414612
O4	C14	1.346025
O5	C14	1.202243
O6	C21	1.353438
O6	C24	1.375421
N7	C18	1.148538
C8	C12	1.508027
C8	C9	1.503068
C8	C10	1.518331
C8	C11	1.508910
C9	H30	1.084330
C9	C13	1.469613
C9	C10	1.510877
C10	H31	1.084450
C10	C14	1.472220
C11	H32	1.091660
C11	H33	1.089412
C11	H34	1.091679
C12	H36	1.087832
C12	H35	1.091730
C12	H37	1.091574
C13	C15	1.326543
C13	H38	1.083861
C16	C17	1.514821
C16	H39	1.095697
C16	C18	1.465694
C17	C20	1.384598
C17	C19	1.391504
C19	C21	1.385977
C19	H40	1.082214
C20	C22	1.388290
C20	H41	1.082524
C21	C23	1.393099
C22	H42	1.082268
C22	C23	1.374378
C24	C26	1.387351
C24	C25	1.385370
C25	H43	1.082881
C25	C27	1.388604
C26	C28	1.387230
C26	H44	1.083132
C27	H45	1.082344
C27	C29	1.387918
C28	C29	1.389054
C28	H46	1.082208
C29	H47	1.082114

Solvation input


CPCM Dielectric	-0.03277406Eh
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	-2149.93768687	Eh
Nuclear Repulsion	2982.26354996	Eh
Electronic Energy	-5132.20123682	Eh
One Electron Energy	-8877.14557647	Eh
Two Electron Energy	3744.94433965	Eh
Potential Energy	-4293.40471414	Eh
Kinetic Energy	2143.46702727	Eh
Virial Ratio	2.00301878
Dispersion correction	-0.027205256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12286	-4.26347	-1.14061
y	-24.10981	23.32597	-0.78384
z	-0.69402	0.99868	0.30466
μ [Debye]			3.60202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93768687	Eh
Final Single Point Energy	-2149.96489212
CPCM Dielectric	-0.03277406	Eh
Nuclear Repulsion	2982.26354996	Eh
Dispersion correction	-0.027205256	Eh

Report data

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