Cypermethrin_CONF77_octanol

Title:	Cypermethrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456895
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_CONF77_octanol
Cl	-3.984307	-0.831419	-0.872127
Cl	-3.893372	-2.161630	-3.429481
O	2.371209	-1.671262	0.075979
O	0.700907	-0.716410	1.209392
O	1.563715	3.878578	0.304593
N	3.353145	-0.624676	3.194343
C	-0.681815	-3.457775	0.447306
C	-1.257931	-2.302610	-0.320429
C	0.242111	-2.515062	-0.300979
C	-0.762926	-3.414090	1.952996
C	-0.790341	-4.856463	-0.109566
C	-1.976491	-2.486937	-1.587213
C	1.079270	-1.535622	0.412542
C	-3.125383	-1.905731	-1.908874
C	3.311151	-0.727304	0.582605
C	3.174048	0.620348	-0.085210
C	3.285824	-0.662073	2.048055
C	2.455585	1.658593	0.489950
C	3.751184	0.780993	-1.341412
C	2.278741	2.839769	-0.218439
C	3.596577	1.978532	-2.020743
C	2.850000	3.009856	-1.470392
C	0.385032	3.605238	0.950677
C	0.112325	4.315112	2.110233
C	-0.529010	2.685509	0.448704
C	-1.088517	4.102287	2.772939
C	-1.719478	2.474963	1.128217
C	-2.005705	3.179428	2.290328
H	-1.604063	-1.482081	0.298234
H	0.691955	-2.929238	-1.196362
H	-0.810040	-2.404495	2.355544
H	0.094849	-3.918843	2.401762
H	-1.661691	-3.937629	2.283896
H	-0.050904	-5.506953	0.360610
H	-0.628157	-4.905613	-1.185687
H	-1.777461	-5.273020	0.099694
H	-1.538091	-3.143491	-2.329587
H	4.280651	-1.156362	0.318819
H	2.025605	1.555112	1.477752
H	4.321586	-0.025330	-1.785596
H	4.049901	2.108625	-2.994609
H	2.711275	3.939602	-2.007637
H	0.834204	5.027287	2.490191
H	-0.323843	2.137475	-0.462619
H	-1.299797	4.656006	3.678692
H	-2.428982	1.756346	0.738064
H	-2.936834	3.010555	2.814984

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	1.722423
Cl2	C14	1.722654
O3	C13	1.341931
O3	C15	1.425208
O4	C13	1.203843
O5	C23	1.371653
O5	C20	1.365265
N6	C17	1.148872
C7	C10	1.508506
C7	C8	1.501910
C7	C11	1.509375
C7	C9	1.517326
C8	C12	1.468008
C8	H29	1.084352
C8	C9	1.515137
C9	H30	1.084256
C9	C13	1.472837
C10	H32	1.091762
C10	H31	1.087909
C10	H33	1.091497
C11	H36	1.091657
C11	H35	1.089383
C11	H34	1.091316
C12	H37	1.083687
C12	C14	1.327109
C15	H38	1.092522
C15	C17	1.467120
C15	C16	1.510278
C16	C19	1.391739
C16	C18	1.387426
C18	H39	1.082286
C18	C20	1.388620
C19	C21	1.385458
C19	H40	1.082966
C20	C22	1.386598
C21	C22	1.387045
C21	H41	1.082054
C22	H42	1.082730
C23	C24	1.386672
C23	C25	1.390450
C24	H43	1.082899
C24	C26	1.387982
C25	H44	1.083026
C25	C27	1.386824
C26	H45	1.082420
C26	C28	1.387738
C27	H46	1.082601
C27	C28	1.388776
C28	H47	1.082027

Solvation input


CPCM Dielectric	-0.03338124Eh
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	-2050.68420940	Eh
Nuclear Repulsion	2841.15127373	Eh
Electronic Energy	-4891.83548312	Eh
One Electron Energy	-8458.55467607	Eh
Two Electron Energy	3566.71919295	Eh
Potential Energy	-4095.15639886	Eh
Kinetic Energy	2044.47218947	Eh
Virial Ratio	2.00303845
Dispersion correction	-0.025616543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47665	-13.80547	0.67119
y	-5.33821	3.78879	-1.54942
z	12.70095	-14.73347	-2.03252
μ [Debye]			6.71647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6842094	Eh
Final Single Point Energy	-2050.70982594
CPCM Dielectric	-0.03338124	Eh
Nuclear Repulsion	2841.15127373	Eh
Dispersion correction	-0.025616543	Eh

Report data

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