Cypermethrin_CONF10_octanol

Title:	Cypermethrin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456751
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_CONF10_octanol
Cl	-2.748949	-0.290353	1.115601
Cl	-4.368081	-0.519288	-1.258563
O	1.719416	-1.681821	0.463055
O	2.534586	-2.091028	-1.573198
O	0.676222	3.076425	-1.016349
N	2.808885	-0.572657	3.366797
C	-0.393925	-3.838738	-0.359221
C	-0.919670	-2.437897	-0.247092
C	0.299088	-2.717609	-1.107725
C	0.234811	-4.449689	0.868602
C	-1.113057	-4.849803	-1.219024
C	-2.146007	-1.973294	-0.904863
C	1.624365	-2.155844	-0.788098
C	-2.968668	-1.056175	-0.409685
C	2.884698	-0.940220	0.781048
C	2.919884	0.403388	0.084510
C	2.829906	-0.747817	2.232055
C	1.742937	1.120818	-0.093426
C	4.133612	0.905008	-0.360781
C	1.795059	2.351062	-0.735245
C	4.168976	2.140530	-0.990867
C	3.005829	2.867959	-1.180025
C	-0.373005	3.120049	-0.136366
C	-0.183287	3.271895	1.231340
C	-1.651056	3.076054	-0.675715
C	-1.292688	3.374697	2.059055
C	-2.749636	3.191981	0.163237
C	-2.576599	3.338461	1.532149
H	-0.704300	-1.963528	0.702340
H	0.136238	-2.737318	-2.179677
H	0.670579	-3.716023	1.543807
H	1.015907	-5.159454	0.590187
H	-0.522117	-4.998269	1.432244
H	-1.958287	-5.278590	-0.677520
H	-0.439306	-5.666865	-1.482606
H	-1.490836	-4.429228	-2.150204
H	-2.390943	-2.380126	-1.878996
H	3.795005	-1.506627	0.557151
H	0.794577	0.725343	0.251294
H	5.043260	0.334004	-0.223730
H	5.111068	2.540461	-1.341620
H	3.030267	3.828945	-1.678127
H	0.813316	3.317461	1.653036
H	-1.781974	2.957589	-1.744106
H	-1.145624	3.492231	3.125030
H	-3.745858	3.154300	-0.258572
H	-3.435609	3.419266	2.185075

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	1.720830
Cl2	C14	1.722556
O3	C13	1.341311
O3	C15	1.417383
O4	C13	1.203780
O5	C20	1.362706
O5	C23	1.370091
N6	C17	1.148374
C7	C8	1.500445
C7	C11	1.509525
C7	C9	1.515736
C7	C10	1.508681
C8	H29	1.082973
C8	C12	1.467113
C8	C9	1.517992
C9	H30	1.084431
C9	C13	1.474483
C10	H32	1.091509
C10	H31	1.088146
C10	H33	1.091592
C11	H34	1.091558
C11	H36	1.089356
C11	H35	1.091332
C12	H37	1.083716
C12	C14	1.327810
C15	C17	1.464733
C15	H38	1.095265
C15	C16	1.513831
C16	C18	1.389810
C16	C19	1.386738
C18	C20	1.388578
C18	H39	1.083798
C19	H40	1.082723
C19	C21	1.387362
C20	C22	1.389596
C21	H41	1.081901
C21	C22	1.384863
C22	H42	1.082680
C23	C25	1.387893
C23	C24	1.389126
C24	C26	1.387966
C24	H43	1.083107
C25	H44	1.082882
C25	C27	1.387140
C26	H45	1.082472
C26	C28	1.388298
C27	H46	1.082498
C27	C28	1.387558
C28	H47	1.082007

Solvation input


CPCM Dielectric	-0.03204735Eh
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	-2050.68318391	Eh
Nuclear Repulsion	2923.82519954	Eh
Electronic Energy	-4974.50838346	Eh
One Electron Energy	-8623.33692734	Eh
Two Electron Energy	3648.82854388	Eh
Potential Energy	-4095.15316324	Eh
Kinetic Energy	2044.46997932	Eh
Virial Ratio	2.00303903
Dispersion correction	-0.027850083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.99029	-13.14405	-0.15377
y	-11.61032	10.52079	-1.08953
z	-1.42288	0.50345	-0.91943
μ [Debye]			3.64468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68318391	Eh
Final Single Point Energy	-2050.711034
CPCM Dielectric	-0.03204735	Eh
Nuclear Repulsion	2923.82519954	Eh
Dispersion correction	-0.027850083	Eh

Report data

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