Cypermethrin_CONF53_octanol

Title:	Cypermethrin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456874
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_CONF53_octanol
Cl	-1.931450	-5.326385	-1.166340
Cl	-3.947727	-5.360692	0.895856
O	1.216087	-0.294938	1.472257
O	1.501290	-1.644624	-0.284630
O	1.263242	3.698165	-1.712104
N	3.118588	1.402524	3.569752
C	-1.598412	-0.938109	-0.498709
C	-1.369755	-2.390263	-0.179884
C	-0.685504	-1.328667	0.649877
C	-1.019254	-0.402562	-1.784850
C	-2.899270	-0.274743	-0.118034
C	-2.408055	-3.217399	0.447472
C	0.772069	-1.147942	0.532946
C	-2.714807	-4.460241	0.098440
C	2.577358	0.094597	1.373618
C	2.839880	0.986020	0.179821
C	2.858436	0.822343	2.613381
C	1.899202	1.946208	-0.174498
C	4.015238	0.840480	-0.538339
C	2.147946	2.764241	-1.267670
C	4.251049	1.670075	-1.626690
C	3.326100	2.630633	-1.995866
C	0.299229	4.190173	-0.867736
C	-1.024981	4.088278	-1.264301
C	0.642062	4.822119	0.321039
C	-2.019423	4.630177	-0.459913
C	-0.361664	5.347701	1.120688
C	-1.693370	5.254350	0.735486
H	-0.721130	-2.904164	-0.880145
H	-1.088576	-1.134982	1.637973
H	-0.147576	-0.954697	-2.130124
H	-0.735241	0.646490	-1.676131
H	-1.771672	-0.457833	-2.573686
H	-3.670797	-0.495782	-0.858175
H	-2.772466	0.809109	-0.086422
H	-3.273106	-0.586243	0.856523
H	-2.973884	-2.788586	1.265962
H	3.239394	-0.777505	1.346763
H	0.981424	2.045727	0.391773
H	4.737425	0.084113	-0.258515
H	5.164149	1.564041	-2.197428
H	3.508394	3.274519	-2.847056
H	-1.274991	3.599150	-2.197631
H	1.679626	4.905327	0.621350
H	-3.053629	4.557397	-0.771132
H	-0.097491	5.838980	2.048329
H	-2.470964	5.671296	1.361932

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	1.721488
Cl2	C14	1.722433
O3	C13	1.344274
O3	C15	1.419340
O4	C13	1.202866
O5	C23	1.372716
O5	C20	1.361043
N6	C17	1.148449
C7	C8	1.504222
C7	C9	1.518284
C7	C11	1.509039
C7	C10	1.508772
C8	C12	1.468263
C8	H29	1.084054
C8	C9	1.511188
C9	H30	1.084580
C9	C13	1.473382
C10	H32	1.092242
C10	H33	1.091536
C10	H31	1.088067
C11	H34	1.091751
C11	H35	1.091702
C11	H36	1.089287
C12	H37	1.083498
C12	C14	1.326867
C15	C17	1.464797
C15	H38	1.095251
C15	C16	1.512846
C16	C19	1.385064
C16	C18	1.390100
C18	H39	1.082997
C18	C20	1.387832
C19	H40	1.082565
C19	C21	1.388648
C20	C22	1.391462
C21	H41	1.082006
C21	C22	1.383652
C22	H42	1.082749
C23	C25	1.389272
C23	C24	1.386066
C24	H43	1.082985
C24	C26	1.389104
C25	C27	1.386774
C25	H44	1.083351
C26	H45	1.082468
C26	C28	1.387401
C27	H46	1.082433
C27	C28	1.389437
C28	H47	1.082096

Solvation input


CPCM Dielectric	-0.03173753Eh
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	-2050.68627514	Eh
Nuclear Repulsion	2785.32216050	Eh
Electronic Energy	-4836.00843564	Eh
One Electron Energy	-8345.82286362	Eh
Two Electron Energy	3509.81442798	Eh
Potential Energy	-4095.15298347	Eh
Kinetic Energy	2044.46670833	Eh
Virial Ratio	2.00304215
Dispersion correction	-0.025784731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94789	-4.86720	-0.91932
y	35.73526	-34.93688	0.79837
z	-5.86945	5.21488	-0.65457
μ [Debye]			3.51376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68627514	Eh
Final Single Point Energy	-2050.71205987
CPCM Dielectric	-0.03173753	Eh
Nuclear Repulsion	2785.3221605	Eh
Dispersion correction	-0.025784731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License