Cypermethrin_CONF243_octanol

Title:	Cypermethrin_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456810
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_CONF243_octanol
Cl	-1.757665	-3.660818	-1.912513
Cl	-3.179029	-5.860082	-0.689227
O	1.500207	-1.191494	-0.149409
O	-0.404648	-0.042857	-0.367228
O	1.540835	4.603276	0.387420
N	4.512716	-1.092211	-1.503927
C	-1.180591	-1.899411	2.077330
C	-1.893775	-2.304012	0.833464
C	-0.393069	-2.137700	0.792835
C	-1.371758	-0.499333	2.606016
C	-0.957083	-2.923410	3.162946
C	-2.479134	-3.652784	0.665663
C	0.181372	-1.013801	0.038350
C	-2.478520	-4.301895	-0.489667
C	2.198785	-0.121903	-0.777645
C	2.382843	1.049025	0.158388
C	3.491367	-0.684281	-1.173773
C	1.875389	2.287992	-0.200010
C	3.024117	0.868753	1.378869
C	1.995490	3.353263	0.684147
C	3.154586	1.945882	2.240172
C	2.636319	3.187417	1.903344
C	0.377722	4.776619	-0.313513
C	0.344294	5.828413	-1.218101
C	-0.746945	3.988094	-0.099978
C	-0.825969	6.094001	-1.914150
C	-1.906153	4.258854	-0.812809
C	-1.953555	5.308498	-1.720339
H	-2.446475	-1.510876	0.335678
H	0.203130	-3.043287	0.785847
H	-0.464570	-0.140178	3.095739
H	-2.168921	-0.496933	3.351435
H	-1.647577	0.218815	1.836832
H	-1.826244	-2.979343	3.821359
H	-0.097285	-2.647243	3.775666
H	-0.771183	-3.923154	2.769347
H	-2.956770	-4.127187	1.515347
H	1.690384	0.197045	-1.693151
H	1.384685	2.412592	-1.157513
H	3.421110	-0.099261	1.658914
H	3.656645	1.819200	3.190132
H	2.729456	4.026181	2.581636
H	1.227242	6.436671	-1.370438
H	-0.729759	3.170258	0.609854
H	-0.849987	6.917169	-2.616624
H	-2.780496	3.642082	-0.649765
H	-2.862980	5.514085	-2.269310

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	1.719041
Cl2	C14	1.720024
O3	C13	1.343932
O3	C15	1.423628
O4	C13	1.204427
O5	C20	1.362824
O5	C23	1.369009
N6	C17	1.148287
C7	C10	1.508732
C7	C8	1.489811
C7	C11	1.509004
C7	C9	1.525418
C8	H29	1.087351
C8	C12	1.479861
C8	C9	1.510440
C9	C13	1.470503
C9	H30	1.084246
C10	H33	1.087868
C10	H32	1.091386
C10	H31	1.091701
C11	H36	1.090398
C11	H34	1.091823
C11	H35	1.091305
C12	C14	1.325192
C12	H37	1.084047
C15	C16	1.510334
C15	C17	1.464225
C15	H38	1.094692
C16	C18	1.386001
C16	C19	1.390433
C18	H39	1.083110
C18	C20	1.389590
C19	H40	1.083088
C19	C21	1.385306
C20	C22	1.387302
C21	H41	1.081913
C21	C22	1.386890
C22	H42	1.082719
C23	C24	1.387684
C23	C25	1.390052
C24	H43	1.082950
C24	C26	1.387277
C25	H44	1.083057
C25	C27	1.387517
C26	H45	1.082429
C26	C28	1.387814
C27	H46	1.082343
C27	C28	1.388384
C28	H47	1.081984

Solvation input


CPCM Dielectric	-0.03004952Eh
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	-2050.68455933	Eh
Nuclear Repulsion	2779.15487972	Eh
Electronic Energy	-4829.83943905	Eh
One Electron Energy	-8333.82424188	Eh
Two Electron Energy	3503.98480283	Eh
Potential Energy	-4095.16535530	Eh
Kinetic Energy	2044.48079598	Eh
Virial Ratio	2.00303440
Dispersion correction	-0.025257290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06283	-3.59560	-1.53277
y	27.34130	-27.00271	0.33859
z	21.90496	-20.04818	1.85679
μ [Debye]			6.18012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68455933	Eh
Final Single Point Energy	-2050.70981662
CPCM Dielectric	-0.03004952	Eh
Nuclear Repulsion	2779.15487972	Eh
Dispersion correction	-0.025257290	Eh

Report data

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