Cypermethrin_CONF4_octanol

Title:	Cypermethrin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456853
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_CONF4_octanol
Cl	-1.575931	-0.065939	-2.085093
Cl	-4.397938	-0.331279	-1.544929
O	1.666135	-1.467202	0.232985
O	1.815149	-2.587699	-1.700171
O	0.764686	3.409067	-0.002873
N	4.323505	-2.125737	2.078702
C	-0.775659	-3.265398	0.753237
C	-1.158566	-1.867190	0.405490
C	-0.234734	-2.626675	-0.520681
C	0.112652	-3.512990	1.947431
C	-1.776522	-4.371682	0.521003
C	-2.526315	-1.520377	-0.040955
C	1.170679	-2.248742	-0.742225
C	-2.792968	-0.743536	-1.080246
C	2.988817	-0.986016	0.138883
C	3.006349	0.525986	0.264529
C	3.744056	-1.619733	1.226087
C	1.838497	1.249606	0.075781
C	4.204880	1.179602	0.524700
C	1.869220	2.635146	0.186075
C	4.222845	2.563106	0.604847
C	3.058919	3.298787	0.448303
C	-0.489989	2.947793	0.299195
C	-0.757891	2.216619	1.450608
C	-1.512579	3.300794	-0.568795
C	-2.062572	1.824213	1.713506
C	-2.814138	2.912535	-0.285789
C	-3.094803	2.168117	0.850809
H	-0.687301	-1.092752	1.005926
H	-0.681013	-3.013434	-1.429711
H	-0.506287	-3.734769	2.818902
H	0.739722	-2.663854	2.209029
H	0.760790	-4.375234	1.780503
H	-1.265071	-5.326643	0.388512
H	-2.391964	-4.202743	-0.363182
H	-2.443864	-4.471086	1.379307
H	-3.363470	-1.891307	0.539710
H	3.454118	-1.286028	-0.806310
H	0.908915	0.748752	-0.156387
H	5.123217	0.622574	0.665157
H	5.154066	3.076267	0.805605
H	3.071724	4.378579	0.525851
H	0.033329	1.953432	2.141426
H	-1.289536	3.873905	-1.460222
H	-2.270027	1.249250	2.606954
H	-3.609954	3.188567	-0.965382
H	-4.108948	1.857485	1.063839

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	1.717566
Cl2	C14	1.720992
O3	C13	1.344365
O3	C15	1.410632
O4	C13	1.203285
O5	C23	1.370485
O5	C20	1.361856
N6	C17	1.148370
C7	C11	1.509809
C7	C8	1.490816
C7	C10	1.508807
C7	C9	1.524281
C8	C12	1.479976
C8	H29	1.087368
C8	C9	1.512639
C9	C13	1.472108
C9	H30	1.084012
C10	H33	1.091518
C10	H32	1.087512
C10	H31	1.091665
C11	H36	1.091747
C11	H34	1.091369
C11	H35	1.090455
C12	C14	1.324655
C12	H37	1.084246
C15	C16	1.517315
C15	H38	1.095400
C15	C17	1.467650
C16	C19	1.389741
C16	C18	1.386770
C18	C20	1.390262
C18	H39	1.081147
C19	C21	1.385940
C19	H40	1.083213
C20	C22	1.387288
C21	H41	1.082040
C21	C22	1.385805
C22	H42	1.082649
C23	C24	1.390014
C23	C25	1.386978
C24	C26	1.387548
C24	H43	1.082832
C25	C27	1.387405
C25	H44	1.082980
C26	H45	1.082529
C26	C28	1.388530
C27	C28	1.387367
C27	H46	1.082295
C28	H47	1.081834

Solvation input


CPCM Dielectric	-0.02914096Eh
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	-2050.67988750	Eh
Nuclear Repulsion	2985.26953133	Eh
Electronic Energy	-5035.94941883	Eh
One Electron Energy	-8745.44210795	Eh
Two Electron Energy	3709.49268912	Eh
Potential Energy	-4095.15277913	Eh
Kinetic Energy	2044.47289164	Eh
Virial Ratio	2.00303599
Dispersion correction	-0.031366414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37914	-6.83806	-1.45892
y	-9.30374	9.49861	0.19487
z	17.26461	-16.72349	0.54112
μ [Debye]			3.98603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6798875	Eh
Final Single Point Energy	-2050.71125391
CPCM Dielectric	-0.02914096	Eh
Nuclear Repulsion	2985.26953133	Eh
Dispersion correction	-0.031366414	Eh

Report data

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