Cypermethrin_CONF186_octanol

Title:	Cypermethrin_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456793
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF186_octanol
Cl	-0.937056	-2.224880	3.649716
Cl	-3.736008	-2.902929	3.471936
O	1.285880	-1.446030	-0.544453
O	-0.131453	-0.469289	-1.964930
O	1.008634	4.356893	-0.597313
N	4.511391	-1.312177	0.105948
C	-0.577953	-3.861293	-0.599791
C	-0.841998	-3.008786	0.604622
C	-0.863026	-2.384809	-0.786116
C	0.810282	-4.429957	-0.775606
C	-1.652341	-4.792293	-1.111797
C	-2.095043	-3.076592	1.363918
C	0.107348	-1.345417	-1.172914
C	-2.228077	-2.773409	2.649618
C	2.219607	-0.391833	-0.745075
C	1.816471	0.845291	0.020396
C	3.497028	-0.919960	-0.262469
C	1.631629	2.033765	-0.666226
C	1.586773	0.771542	1.390463
C	1.192279	3.156684	0.024536
C	1.169671	1.905133	2.068102
C	0.960202	3.097958	1.389996
C	0.402164	4.406868	-1.824017
C	0.845041	5.385957	-2.702549
C	-0.644719	3.561608	-2.173996
C	0.234471	5.518461	-3.941276
C	-1.237371	3.699380	-3.420949
C	-0.802815	4.672774	-4.310283
H	0.039169	-2.777358	1.190519
H	-1.845186	-2.168058	-1.190489
H	1.083950	-4.472281	-1.831523
H	0.829507	-5.451588	-0.391551
H	1.580778	-3.874417	-0.246724
H	-1.682135	-5.706447	-0.516022
H	-1.440040	-5.076692	-2.143755
H	-2.648221	-4.350606	-1.098898
H	-2.990849	-3.395185	0.844281
H	2.339494	-0.162649	-1.808705
H	1.818275	2.077033	-1.732438
H	1.727040	-0.158763	1.927705
H	0.988629	1.859541	3.133772
H	0.617118	3.978895	1.917784
H	1.658618	6.040803	-2.415618
H	-1.001859	2.801218	-1.490490
H	0.581392	6.283794	-4.623774
H	-2.050014	3.037940	-3.693046
H	-1.271724	4.773245	-5.280236

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	C14	1.722735
Cl2	C14	1.722451
O3	C15	1.422472
O3	C13	1.339412
O4	C13	1.204955
O5	C23	1.369345
O5	C20	1.364157
N6	C17	1.148258
C7	C9	1.515252
C7	C8	1.499033
C7	C11	1.511033
C7	C10	1.510459
C8	C9	1.524448
C8	H29	1.083185
C8	C12	1.466714
C9	C13	1.473626
C9	H30	1.084037
C10	H32	1.091603
C10	H31	1.091625
C10	H33	1.087201
C11	H35	1.091280
C11	H36	1.089509
C11	H34	1.091565
C12	C14	1.327645
C12	H37	1.083509
C15	C16	1.509616
C15	H38	1.094626
C15	C17	1.464114
C16	C18	1.384950
C16	C19	1.391145
C18	H39	1.083290
C18	C20	1.389650
C19	H40	1.083407
C19	C21	1.384990
C20	C22	1.386286
C21	H41	1.081900
C21	C22	1.387997
C22	H42	1.082736
C23	C24	1.388011
C23	C25	1.390293
C24	H43	1.083079
C24	C26	1.387371
C25	H44	1.083015
C25	C27	1.387483
C26	C28	1.388278
C26	H45	1.082540
C27	C28	1.388254
C27	H46	1.082556
C28	H47	1.082025

Solvation input


CPCM Dielectric	-0.03143795Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68386076	Eh
Nuclear Repulsion	2784.24782476	Eh
Electronic Energy	-4834.93168552	Eh
One Electron Energy	-8343.74395216	Eh
Two Electron Energy	3508.81226664	Eh
Potential Energy	-4095.15297254	Eh
Kinetic Energy	2044.46911178	Eh
Virial Ratio	2.00303979
Dispersion correction	-0.025054619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88055	-6.27504	-1.39449
y	1.42313	-2.13779	-0.71466
z	-28.02302	27.07138	-0.95164
μ [Debye]			4.65986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68386076	Eh
Final Single Point Energy	-2050.70891538
CPCM Dielectric	-0.03143795	Eh
Nuclear Repulsion	2784.24782476	Eh
Dispersion correction	-0.025054619	Eh

Report data

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