Cypermethrin_CONF172_octanol

Title:	Cypermethrin_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456787
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_CONF172_octanol
Cl	-0.885891	-2.214366	3.644923
Cl	-3.672519	-2.954311	3.549158
O	1.231676	-1.413187	-0.544967
O	-0.197769	-0.433020	-1.950874
O	0.930413	4.392799	-0.597675
N	4.454017	-1.256516	0.124559
C	-0.636781	-3.833314	-0.636719
C	-0.858971	-3.017256	0.600720
C	-0.919564	-2.350155	-0.768442
C	0.742914	-4.399153	-0.875263
C	-1.730029	-4.743642	-1.145520
C	-2.087656	-3.107041	1.397788
C	0.048144	-1.311414	-1.163680
C	-2.189121	-2.805219	2.686304
C	2.161537	-0.355477	-0.744909
C	1.748587	0.880611	0.017379
C	3.439475	-0.878850	-0.258638
C	1.569052	2.069266	-0.671152
C	1.499769	0.802808	1.383327
C	1.110971	3.188259	0.013434
C	1.063154	1.932593	2.055509
C	0.856179	3.124000	1.375609
C	0.426328	4.467854	-1.868134
C	0.907203	5.495961	-2.667201
C	-0.560135	3.608071	-2.336953
C	0.397088	5.663394	-3.946350
C	-1.050713	3.780760	-3.623624
C	-0.578118	4.804153	-4.433563
H	0.041143	-2.807767	1.166071
H	-1.911977	-2.116987	-1.137067
H	0.778872	-5.425516	-0.505828
H	1.534603	-3.850016	-0.371916
H	0.972787	-4.427145	-1.941951
H	-2.723326	-4.299856	-1.089320
H	-1.745879	-5.676971	-0.579685
H	-1.549284	-4.994446	-2.192040
H	-2.992601	-3.444344	0.906987
H	2.284021	-0.127906	-1.808617
H	1.773718	2.112687	-1.733827
H	1.638815	-0.127372	1.920802
H	0.865413	1.884775	3.118147
H	0.497888	4.001522	1.898997
H	1.671720	6.161706	-2.286252
H	-0.948145	2.809142	-1.717449
H	0.773062	6.467710	-4.565529
H	-1.815101	3.107622	-3.989959
H	-0.968610	4.932206	-5.434493

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	1.722343
Cl2	C14	1.722561
O3	C15	1.422452
O3	C13	1.339370
O4	C13	1.204875
O5	C23	1.368869
O5	C20	1.362708
N6	C17	1.148376
C7	C9	1.515611
C7	C8	1.498858
C7	C11	1.510883
C7	C10	1.510177
C8	C9	1.524237
C8	H29	1.083380
C8	C12	1.467326
C9	H30	1.084037
C9	C13	1.473654
C10	H31	1.091419
C10	H33	1.091535
C10	H32	1.087052
C11	H36	1.091227
C11	H34	1.089378
C11	H35	1.091569
C12	C14	1.327277
C12	H37	1.083321
C15	C16	1.509809
C15	H38	1.094653
C15	C17	1.464071
C16	C18	1.385355
C16	C19	1.390603
C18	H39	1.083075
C18	C20	1.389475
C19	H40	1.083258
C19	C21	1.385235
C20	C22	1.387288
C21	H41	1.081937
C21	C22	1.387283
C22	H42	1.082752
C23	C24	1.388075
C23	C25	1.390010
C24	H43	1.082970
C24	C26	1.387254
C25	H44	1.082878
C25	C27	1.387808
C26	C28	1.388056
C26	H45	1.082434
C27	H46	1.082407
C27	C28	1.388049
C28	H47	1.082009

Solvation input


CPCM Dielectric	-0.03115236Eh
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	-2050.68365419	Eh
Nuclear Repulsion	2781.64896833	Eh
Electronic Energy	-4832.33262252	Eh
One Electron Energy	-8338.54609382	Eh
Two Electron Energy	3506.21347131	Eh
Potential Energy	-4095.15585152	Eh
Kinetic Energy	2044.47219733	Eh
Virial Ratio	2.00303817
Dispersion correction	-0.025044614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65371	-6.03681	-1.38310
y	1.85857	-2.55860	-0.70004
z	-28.76091	27.73460	-1.02631
μ [Debye]			4.72551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68365419	Eh
Final Single Point Energy	-2050.7086988
CPCM Dielectric	-0.03115236	Eh
Nuclear Repulsion	2781.64896833	Eh
Dispersion correction	-0.025044614	Eh

Report data

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