Cypermethrin_CONF30_octanol

Title:	Cypermethrin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456820
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_CONF30_octanol
Cl	-2.619826	0.256370	0.378830
Cl	-4.061923	-0.786612	-1.890377
O	2.384539	-1.959110	-0.862688
O	1.794810	-1.861080	1.285481
O	0.264798	2.521826	-1.055504
N	5.152912	-2.084308	1.129763
C	-0.517193	-3.822105	0.527286
C	-0.998419	-2.436527	0.229136
C	0.348314	-2.917463	-0.318797
C	-0.151067	-4.146961	1.955244
C	-1.120870	-4.999163	-0.203331
C	-2.074358	-2.146478	-0.724160
C	1.547310	-2.217106	0.163539
C	-2.811012	-1.041589	-0.732867
C	3.469770	-1.090178	-0.609255
C	3.036993	0.325418	-0.271705
C	4.380566	-1.655349	0.395690
C	1.825296	0.798014	-0.762338
C	3.860846	1.168895	0.460810
C	1.443560	2.105560	-0.506965
C	3.471047	2.480580	0.694012
C	2.264277	2.961845	0.215208
C	-0.677350	3.162103	-0.302101
C	-1.600773	3.926295	-1.004728
C	-0.772718	3.032169	1.078242
C	-2.627258	4.559870	-0.321641
C	-1.800277	3.682542	1.748594
C	-2.730492	4.447137	1.058754
H	-0.909003	-1.743717	1.058458
H	0.364040	-3.150683	-1.377172
H	-1.015274	-4.589959	2.454706
H	0.149261	-3.276034	2.533228
H	0.660601	-4.877040	1.992330
H	-2.078166	-5.275143	0.242348
H	-0.458683	-5.863539	-0.130091
H	-1.285960	-4.810864	-1.263832
H	-2.284968	-2.877675	-1.495286
H	4.028355	-1.073575	-1.549940
H	1.163896	0.172545	-1.349263
H	4.808068	0.821834	0.853697
H	4.119490	3.136995	1.259028
H	1.971480	3.987502	0.400980
H	-1.518905	4.012950	-2.081383
H	-0.071570	2.424877	1.635969
H	-3.346695	5.149703	-0.875222
H	-1.872762	3.579876	2.823952
H	-3.529074	4.947350	1.590552

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	1.719628
Cl2	C14	1.723259
O3	C13	1.349317
O3	C15	1.413152
O4	C13	1.202815
O5	C20	1.365157
O5	C23	1.365728
N6	C17	1.148646
C7	C10	1.509518
C7	C8	1.496763
C7	C11	1.511189
C7	C9	1.511071
C8	H29	1.084323
C8	C12	1.466474
C8	C9	1.531411
C9	C13	1.469945
C9	H30	1.083880
C10	H32	1.087555
C10	H33	1.092335
C10	H31	1.092045
C11	H35	1.091330
C11	H36	1.089667
C11	H34	1.091426
C12	C14	1.327974
C12	H37	1.083347
C15	H38	1.094158
C15	C17	1.469313
C15	C16	1.518271
C16	C18	1.390064
C16	C19	1.388080
C18	H39	1.083117
C18	C20	1.385862
C19	H40	1.082608
C19	C21	1.388108
C20	C22	1.388645
C21	H41	1.081944
C21	C22	1.384617
C22	H42	1.082688
C23	C24	1.389383
C23	C25	1.389721
C24	H43	1.083235
C24	C26	1.386253
C25	C27	1.388609
C25	H44	1.082345
C26	H45	1.082564
C26	C28	1.388833
C27	H46	1.082677
C27	C28	1.387726
C28	H47	1.082014

Solvation input


CPCM Dielectric	-0.03331330Eh
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	-2050.68313530	Eh
Nuclear Repulsion	2902.11095303	Eh
Electronic Energy	-4952.79408833	Eh
One Electron Energy	-8580.37360462	Eh
Two Electron Energy	3627.57951629	Eh
Potential Energy	-4095.14125757	Eh
Kinetic Energy	2044.45812227	Eh
Virial Ratio	2.00304482
Dispersion correction	-0.026786364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07760	-8.99372	-0.91612
y	-7.90431	7.76250	-0.14181
z	8.61976	-9.89503	-1.27527
μ [Debye]			4.00744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6831353	Eh
Final Single Point Energy	-2050.70992166
CPCM Dielectric	-0.0333133	Eh
Nuclear Repulsion	2902.11095303	Eh
Dispersion correction	-0.026786364	Eh

Report data

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