Cypermethrin_CONF34_octanol

Title:	Cypermethrin_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456829
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_CONF34_octanol
Cl	-2.177644	-5.333522	-0.270079
Cl	-3.939680	-4.824177	1.955590
O	1.354633	-0.286460	1.257145
O	1.401503	-1.448916	-0.651705
O	1.740824	4.316773	-0.896076
N	3.556393	0.587939	3.548000
C	-1.679430	-0.932494	-0.640378
C	-1.443114	-2.279362	-0.022047
C	-0.677348	-1.070155	0.488254
C	-1.216563	-0.727300	-2.062853
C	-2.933711	-0.161441	-0.306211
C	-2.418850	-2.904887	0.878477
C	0.774237	-0.984764	0.263757
C	-2.786911	-4.179262	0.850751
C	2.745525	-0.042351	1.145248
C	3.068983	1.090833	0.195703
C	3.183144	0.306044	2.499225
C	2.199613	2.166513	0.074648
C	4.267656	1.066383	-0.504115
C	2.536912	3.214763	-0.771298
C	4.598802	2.132088	-1.327375
C	3.734561	3.206048	-1.472564
C	0.389301	4.166431	-1.058271
C	-0.147132	3.202834	-1.903830
C	-0.434463	5.060652	-0.389460
C	-1.523023	3.143439	-2.074040
C	-1.808154	4.992327	-0.573982
C	-2.359038	4.032290	-1.411538
H	-0.862371	-2.959201	-0.635377
H	-1.005938	-0.669452	1.440242
H	-0.808396	0.274637	-2.203573
H	-2.068893	-0.832853	-2.736432
H	-0.463772	-1.445482	-2.378704
H	-3.773071	-0.521417	-0.904102
H	-2.794890	0.897229	-0.532430
H	-3.215739	-0.232715	0.743415
H	-2.878942	-2.281630	1.636046
H	3.287984	-0.946710	0.848491
H	1.273354	2.198632	0.635813
H	4.939430	0.223018	-0.405126
H	5.532159	2.120395	-1.874392
H	3.985227	4.033960	-2.123578
H	0.495406	2.510985	-2.434570
H	-0.001694	5.807121	0.264906
H	-1.941685	2.397510	-2.737463
H	-2.449090	5.691868	-0.052930
H	-3.430681	3.979109	-1.551578

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	1.720402
Cl2	C14	1.722051
O3	C13	1.345848
O3	C15	1.416577
O4	C13	1.202901
O5	C20	1.365193
O5	C23	1.369498
N6	C17	1.148350
C7	C8	1.500744
C7	C10	1.509896
C7	C9	1.515562
C7	C11	1.509772
C8	C9	1.519535
C8	C12	1.467749
C8	H29	1.084259
C9	H30	1.083889
C9	C13	1.471322
C10	H33	1.087309
C10	H32	1.091474
C10	H31	1.091000
C11	H34	1.091596
C11	H35	1.091434
C11	H36	1.089190
C12	C14	1.326751
C12	H37	1.083533
C15	C17	1.464972
C15	H38	1.095533
C15	C16	1.513396
C16	C19	1.388222
C16	C18	1.388361
C18	H39	1.083464
C18	C20	1.388605
C19	C21	1.386774
C19	H40	1.082748
C20	C22	1.387881
C21	C22	1.386139
C21	H41	1.081906
C22	H42	1.082631
C23	C24	1.389694
C23	C25	1.387633
C24	H43	1.083141
C24	C26	1.387651
C25	H44	1.082913
C25	C27	1.387712
C26	H45	1.082505
C26	C28	1.388483
C27	H46	1.082429
C27	C28	1.388036
C28	H47	1.082062

Solvation input


CPCM Dielectric	-0.03179459Eh
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	-2050.68539125	Eh
Nuclear Repulsion	2786.19588708	Eh
Electronic Energy	-4836.88127834	Eh
One Electron Energy	-8347.17342620	Eh
Two Electron Energy	3510.29214786	Eh
Potential Energy	-4095.15794663	Eh
Kinetic Energy	2044.47255538	Eh
Virial Ratio	2.00303885
Dispersion correction	-0.026138040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65817	-3.72828	-1.07011
y	32.51987	-31.80346	0.71642
z	-16.03379	14.58027	-1.45352
μ [Debye]			4.93602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68539125	Eh
Final Single Point Energy	-2050.71152929
CPCM Dielectric	-0.03179459	Eh
Nuclear Repulsion	2786.19588708	Eh
Dispersion correction	-0.026138040	Eh

Report data

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