Cypermethrin_CONF40_octanol

Title:	Cypermethrin_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456854
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_CONF40_octanol
Cl	-2.198719	0.034679	1.545046
Cl	-4.221353	-0.133226	-0.505879
O	2.093164	-2.037546	0.159165
O	2.250265	-1.999142	-2.066013
O	0.524060	2.703994	0.978560
N	4.129610	-1.517276	2.707648
C	-0.433621	-3.726125	-0.171933
C	-0.784921	-2.272616	-0.055478
C	0.221292	-2.731984	-1.105732
C	0.324128	-4.365330	0.966678
C	-1.403304	-4.680759	-0.829200
C	-2.061812	-1.711251	-0.509123
C	1.609395	-2.241583	-1.075570
C	-2.723324	-0.731922	0.095814
C	3.270072	-1.244321	0.256123
C	2.957729	0.204287	-0.038365
C	3.736300	-1.410748	1.634113
C	1.886738	0.810073	0.611396
C	3.686552	0.902295	-0.987879
C	1.554845	2.114979	0.298425
C	3.346975	2.216378	-1.284071
C	2.278954	2.828139	-0.649525
C	-0.630722	3.012929	0.317249
C	-0.982516	2.457419	-0.907142
C	-1.481735	3.905099	0.958846
C	-2.196677	2.807107	-1.483775
C	-2.691486	4.239095	0.371069
C	-3.055435	3.696720	-0.854999
H	-0.348134	-1.779770	0.804600
H	-0.150720	-2.767818	-2.123529
H	1.002813	-5.136728	0.597496
H	-0.384149	-4.848960	1.641866
H	0.902238	-3.660369	1.558692
H	-2.179785	-4.981377	-0.123488
H	-0.880530	-5.583461	-1.150081
H	-1.893513	-4.261569	-1.707233
H	-2.502752	-2.109476	-1.415107
H	4.060646	-1.611416	-0.405784
H	1.306329	0.277903	1.356425
H	4.512507	0.424987	-1.499607
H	3.914765	2.765432	-2.023287
H	2.011403	3.850743	-0.885265
H	-0.336368	1.750506	-1.411752
H	-1.197935	4.327612	1.915055
H	-2.470306	2.370402	-2.435677
H	-3.351248	4.932968	0.876324
H	-3.999650	3.961862	-1.312185

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	1.721383
Cl2	C14	1.721790
O3	C15	1.422575
O3	C13	1.341728
O4	C13	1.204354
O5	C20	1.368225
O5	C23	1.366124
N6	C17	1.148268
C7	C8	1.499887
C7	C11	1.511162
C7	C9	1.513013
C7	C10	1.509702
C8	H29	1.083242
C8	C12	1.466757
C8	C9	1.525292
C9	C13	1.472492
C9	H30	1.084245
C10	H31	1.091771
C10	H33	1.087043
C10	H32	1.091528
C11	H36	1.089480
C11	H35	1.091388
C11	H34	1.091478
C12	H37	1.083429
C12	C14	1.327642
C15	C16	1.510876
C15	C17	1.464214
C15	H38	1.094480
C16	C18	1.391470
C16	C19	1.385632
C18	C20	1.382347
C18	H39	1.084042
C19	H40	1.082539
C19	C21	1.389193
C20	C22	1.389799
C21	C22	1.384763
C21	H41	1.081798
C22	H42	1.082994
C23	C25	1.389905
C23	C24	1.389778
C24	H43	1.082527
C24	C26	1.388875
C25	H44	1.083234
C25	C27	1.385833
C26	H45	1.082452
C26	C28	1.387168
C27	H46	1.082603
C27	C28	1.389198
C28	H47	1.082063

Solvation input


CPCM Dielectric	-0.03250243Eh
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	-2050.68239299	Eh
Nuclear Repulsion	2957.72340489	Eh
Electronic Energy	-5008.40579787	Eh
One Electron Energy	-8690.98358517	Eh
Two Electron Energy	3682.57778729	Eh
Potential Energy	-4095.15401625	Eh
Kinetic Energy	2044.47162326	Eh
Virial Ratio	2.00303784
Dispersion correction	-0.029646437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45920	-8.15820	-0.69900
y	-10.88955	10.24952	-0.64003
z	-8.61169	6.91957	-1.69212
μ [Debye]			4.92972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68239299	Eh
Final Single Point Energy	-2050.71203943
CPCM Dielectric	-0.03250243	Eh
Nuclear Repulsion	2957.72340489	Eh
Dispersion correction	-0.029646437	Eh

Report data

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