Cypermethrin_CONF229_octanol

Title:	Cypermethrin_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456806
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_CONF229_octanol
Cl	-1.770302	-6.209514	2.312246
Cl	-4.400976	-5.034382	2.484417
O	0.812157	-0.535420	-0.006419
O	1.577044	-2.391152	0.969910
O	-0.071161	4.244064	-1.135608
N	2.369410	0.627395	2.763020
C	-0.843162	-3.442512	-0.907263
C	-1.063182	-3.695956	0.560317
C	-0.659155	-2.319410	0.094202
C	0.358683	-4.081476	-1.556019
C	-2.029254	-3.322627	-1.831346
C	-2.412266	-3.881240	1.113642
C	0.683905	-1.803337	0.418295
C	-2.798696	-4.903362	1.865792
C	2.057353	0.107567	0.216856
C	2.072738	1.391919	-0.573564
C	2.224356	0.381485	1.650661
C	1.006681	2.277853	-0.484836
C	3.166058	1.681958	-1.377006
C	1.032079	3.452081	-1.223763
C	3.182715	2.865963	-2.100089
C	2.121320	3.754014	-2.035807
C	0.034351	5.587863	-1.397564
C	0.854784	6.398849	-0.624429
C	-0.742424	6.119330	-2.414386
C	0.891057	7.761444	-0.880058
C	-0.703343	7.486626	-2.654353
C	0.114529	8.309487	-1.893386
H	-0.276850	-4.268818	1.039359
H	-1.433226	-1.559436	0.071479
H	0.718251	-3.471636	-2.387226
H	0.085006	-5.058221	-1.958828
H	1.187871	-4.236040	-0.867531
H	-1.747593	-2.787308	-2.739791
H	-2.866407	-2.786795	-1.385032
H	-2.385125	-4.311671	-2.126204
H	-3.158217	-3.125987	0.895987
H	2.891352	-0.528134	-0.095038
H	0.152869	2.067963	0.148868
H	3.995821	0.989950	-1.443264
H	4.028076	3.097191	-2.734473
H	2.146487	4.663765	-2.621642
H	1.452755	5.974215	0.172876
H	-1.375770	5.471162	-3.007052
H	1.526602	8.398181	-0.278246
H	-1.311851	7.905615	-3.445328
H	0.144334	9.374055	-2.084919

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	1.721322
Cl2	C14	1.722546
O3	C15	1.419083
O3	C13	1.343296
O4	C13	1.203122
O5	C23	1.373153
O5	C20	1.360936
N6	C17	1.148414
C7	C8	1.505468
C7	C11	1.508349
C7	C9	1.515965
C7	C10	1.507843
C8	C12	1.469873
C8	H29	1.084422
C8	C9	1.508436
C9	H30	1.085017
C9	C13	1.474848
C10	H33	1.088788
C10	H31	1.091833
C10	H32	1.091414
C11	H34	1.091408
C11	H36	1.091693
C11	H35	1.089558
C12	H37	1.083616
C12	C14	1.326571
C15	C16	1.508165
C15	C17	1.469258
C15	H38	1.094051
C16	C18	1.388967
C16	C19	1.387440
C18	H39	1.083803
C18	C20	1.387613
C19	C21	1.387442
C19	H40	1.082484
C20	C22	1.391770
C21	H41	1.081917
C21	C22	1.385397
C22	H42	1.082351
C23	C25	1.385555
C23	C24	1.388721
C24	C26	1.386841
C24	H43	1.083318
C25	C27	1.388744
C25	H44	1.082821
C26	H45	1.082372
C26	C28	1.389309
C27	C28	1.387475
C27	H46	1.082347
C28	H47	1.082071

Solvation input


CPCM Dielectric	-0.03347867Eh
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	-2050.68718322	Eh
Nuclear Repulsion	2617.01172777	Eh
Electronic Energy	-4667.69891098	Eh
One Electron Energy	-8009.47996734	Eh
Two Electron Energy	3341.78105636	Eh
Potential Energy	-4095.15850958	Eh
Kinetic Energy	2044.47132637	Eh
Virial Ratio	2.00304032
Dispersion correction	-0.022281308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40508	-13.51556	-0.11049
y	29.61615	-28.24580	1.37036
z	-29.31114	25.92428	-3.38686
μ [Debye]			9.29091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68718322	Eh
Final Single Point Energy	-2050.70946452
CPCM Dielectric	-0.03347867	Eh
Nuclear Repulsion	2617.01172777	Eh
Dispersion correction	-0.022281308	Eh

Report data

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