Cypermethrin_CONF318_octanol

Title:	Cypermethrin_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456825
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_CONF318_octanol
Cl	-1.800265	-2.197611	3.209066
Cl	-4.340387	-3.228486	2.312551
O	1.552898	-1.755275	-0.193758
O	0.619071	-1.253508	-2.156295
O	1.619919	3.961490	-1.510441
N	4.400174	-1.078372	1.329400
C	0.012271	-4.400538	-0.378083
C	-0.676784	-3.433598	0.536578
C	-0.320570	-3.011026	-0.883748
C	1.430763	-4.798039	-0.046810
C	-0.767660	-5.522750	-1.021229
C	-2.097294	-3.544204	0.887941
C	0.645182	-1.934350	-1.162813
C	-2.657429	-3.054791	1.986836
C	2.442415	-0.659711	-0.348578
C	1.770891	0.660224	-0.049740
C	3.528153	-0.910140	0.601701
C	1.949043	1.721908	-0.921390
C	0.980082	0.801496	1.084730
C	1.348402	2.943294	-0.647246
C	0.374582	2.022125	1.336445
C	0.557080	3.101080	0.483110
C	0.668884	4.905445	-1.793753
C	1.084617	6.227590	-1.845260
C	-0.643986	4.559455	-2.088978
C	0.176847	7.213131	-2.206673
C	-1.543276	5.557061	-2.436086
C	-1.139550	6.884381	-2.498254
H	-0.040720	-3.016806	1.308141
H	-1.147328	-2.979842	-1.584236
H	1.420310	-5.736413	0.510511
H	1.959430	-4.069584	0.563056
H	2.010521	-4.965120	-0.956563
H	-1.757181	-5.220944	-1.362951
H	-0.891778	-6.352538	-0.322940
H	-0.228248	-5.899948	-1.891717
H	-2.756474	-4.049305	0.192232
H	2.885079	-0.644707	-1.349791
H	2.555937	1.607553	-1.811690
H	0.833318	-0.024493	1.769093
H	-0.242282	2.143729	2.217095
H	0.087870	4.050609	0.707365
H	2.111910	6.480120	-1.613606
H	-0.965754	3.525647	-2.059225
H	0.503549	8.244076	-2.253022
H	-2.566154	5.289158	-2.667787
H	-1.845581	7.655880	-2.775707

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	1.721434
Cl2	C14	1.722965
O3	C13	1.339807
O3	C15	1.419673
O4	C13	1.204672
O5	C20	1.362186
O5	C23	1.369593
N6	C17	1.148159
C7	C9	1.515660
C7	C11	1.510394
C7	C8	1.498791
C7	C10	1.509923
C8	C9	1.524067
C8	C12	1.467494
C8	H29	1.083329
C9	H30	1.084059
C9	C13	1.473019
C10	H32	1.087231
C10	H31	1.091449
C10	H33	1.091644
C11	H36	1.091326
C11	H34	1.089501
C11	H35	1.091586
C12	H37	1.083354
C12	C14	1.326969
C15	H38	1.094808
C15	C17	1.464436
C15	C16	1.510787
C16	C18	1.385166
C16	C19	1.390093
C18	C20	1.388419
C18	H39	1.083527
C19	C21	1.385614
C19	H40	1.082659
C20	C22	1.388809
C21	C22	1.387671
C21	H41	1.082060
C22	H42	1.082614
C23	C24	1.386923
C23	C25	1.389422
C24	H43	1.082943
C24	C26	1.387788
C25	H44	1.083134
C25	C27	1.387236
C26	C28	1.387803
C26	H45	1.082465
C27	C28	1.388754
C27	H46	1.082468
C28	H47	1.081975

Solvation input


CPCM Dielectric	-0.03198346Eh
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	-2050.68412204	Eh
Nuclear Repulsion	2727.52895835	Eh
Electronic Energy	-4778.21308039	Eh
One Electron Energy	-8230.29106548	Eh
Two Electron Energy	3452.07798509	Eh
Potential Energy	-4095.16246462	Eh
Kinetic Energy	2044.47834258	Eh
Virial Ratio	2.00303539
Dispersion correction	-0.024170796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.41840	-11.79193	-1.37353
y	4.01555	-4.48318	-0.46763
z	-20.09071	19.27874	-0.81197
μ [Debye]			4.22624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68412204	Eh
Final Single Point Energy	-2050.70829284
CPCM Dielectric	-0.03198346	Eh
Nuclear Repulsion	2727.52895835	Eh
Dispersion correction	-0.024170796	Eh

Report data

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