Cypermethrin_CONF158_octanol

Title:	Cypermethrin_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456777
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_CONF158_octanol
Cl	-3.541298	-4.476036	-0.929598
Cl	-2.133644	-6.833762	-0.045498
O	1.264813	-0.892499	-0.114123
O	-0.843599	-0.153659	-0.042475
O	1.242502	4.878507	0.578252
N	3.524507	-0.623440	-2.515028
C	-1.226704	-2.224775	2.244027
C	-1.543257	-2.925643	0.957240
C	-0.229005	-2.167501	1.106723
C	-2.062170	-1.022579	2.614013
C	-0.794849	-3.024859	3.450600
C	-1.486255	-4.385065	0.818767
C	-0.018194	-0.967543	0.281044
C	-2.282685	-5.120104	0.052276
C	1.631274	0.219003	-0.923839
C	2.098851	1.381484	-0.083780
C	2.699738	-0.268806	-1.798974
C	1.433908	2.594896	-0.178248
C	3.171733	1.223361	0.787297
C	1.867615	3.668504	0.591996
C	3.578497	2.297134	1.561539
C	2.937542	3.523255	1.462806
C	0.695205	5.365225	-0.579483
C	1.379536	5.329735	-1.788520
C	-0.553979	5.960521	-0.486893
C	0.793706	5.894444	-2.912027
C	-1.121786	6.532729	-1.616496
C	-0.455073	6.497547	-2.833199
H	-2.281145	-2.422796	0.342370
H	0.654387	-2.781452	1.239081
H	-1.461645	-0.273051	3.132555
H	-2.855124	-1.335536	3.295777
H	-2.537775	-0.545213	1.761469
H	-1.661304	-3.473676	3.940378
H	-0.306910	-2.371788	4.176632
H	-0.092728	-3.823072	3.212855
H	-0.726654	-4.918338	1.377944
H	0.805232	0.526813	-1.572162
H	0.587044	2.695950	-0.846232
H	3.690105	0.275115	0.861151
H	4.412828	2.186140	2.241391
H	3.263475	4.365276	2.060407
H	2.359909	4.874447	-1.858995
H	-1.072895	5.980573	0.463295
H	1.324826	5.866833	-3.854886
H	-2.094866	7.001190	-1.543092
H	-0.902887	6.939313	-3.713626

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	1.721339
Cl2	C14	1.722904
O3	C15	1.423155
O3	C13	1.344580
O4	C13	1.203480
O5	C23	1.369956
O5	C20	1.362007
N6	C17	1.148365
C7	C9	1.513983
C7	C8	1.499081
C7	C11	1.510778
C7	C10	1.510023
C8	C9	1.524593
C8	H29	1.084158
C8	C12	1.467084
C9	C13	1.471763
C9	H30	1.083898
C10	H31	1.091471
C10	H33	1.086697
C10	H32	1.091568
C11	H36	1.089330
C11	H35	1.091654
C11	H34	1.091817
C12	C14	1.327438
C12	H37	1.083537
C15	C16	1.508539
C15	C17	1.464730
C15	H38	1.094265
C16	C19	1.390990
C16	C18	1.386882
C18	C20	1.390687
C18	H39	1.083325
C19	C21	1.384881
C19	H40	1.083206
C20	C22	1.387138
C21	C22	1.387063
C21	H41	1.081955
C22	H42	1.082755
C23	C24	1.389726
C23	C25	1.386871
C24	H43	1.083229
C24	C26	1.387213
C25	C27	1.387743
C25	H44	1.082836
C26	H45	1.082513
C26	C28	1.389027
C27	H46	1.082464
C27	C28	1.387844
C28	H47	1.082057

Solvation input


CPCM Dielectric	-0.03051965Eh
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	-2050.68634901	Eh
Nuclear Repulsion	2671.63219959	Eh
Electronic Energy	-4722.31854861	Eh
One Electron Energy	-8118.62275930	Eh
Two Electron Energy	3396.30421070	Eh
Potential Energy	-4095.15329225	Eh
Kinetic Energy	2044.46694324	Eh
Virial Ratio	2.00304207
Dispersion correction	-0.022627003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61690	-8.83233	-0.21544
y	32.42329	-31.75566	0.66763
z	15.67200	-13.89671	1.77529
μ [Debye]			4.85197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68634901	Eh
Final Single Point Energy	-2050.70897601
CPCM Dielectric	-0.03051965	Eh
Nuclear Repulsion	2671.63219959	Eh
Dispersion correction	-0.022627003	Eh

Report data

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