Cypermethrin_CONF154_octanol

Title:	Cypermethrin_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456774
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_CONF154_octanol
Cl	-3.879321	-4.926519	-0.096328
Cl	-2.052981	-7.155300	0.031748
O	0.948670	-0.764102	-0.274804
O	-1.250901	-0.429482	-0.003084
O	1.512826	5.054642	0.656758
N	2.517060	-0.099324	-3.116722
C	-0.870234	-2.601592	2.239923
C	-1.451345	-3.242210	1.013883
C	-0.201221	-2.388259	0.895570
C	-1.661886	-1.496849	2.893520
C	-0.094170	-3.436254	3.230204
C	-1.331762	-4.683537	0.761235
C	-0.272386	-1.104974	0.177128
C	-2.294715	-5.470404	0.298096
C	1.093556	0.450918	-0.994203
C	1.797446	1.499020	-0.165311
C	1.890509	0.126669	-2.181011
C	1.296841	2.792152	-0.150169
C	2.947504	1.173405	0.545982
C	1.968298	3.773472	0.570797
C	3.591137	2.157979	1.277312
C	3.113106	3.460055	1.288151
C	0.932377	5.658250	-0.427508
C	1.472074	5.554733	-1.704246
C	-0.190320	6.438158	-0.191989
C	0.866130	6.234382	-2.750857
C	-0.777712	7.122950	-1.246539
C	-0.257719	7.019822	-2.529277
H	-2.357374	-2.772078	0.648530
H	0.732243	-2.923427	0.763917
H	-2.309338	-0.961300	2.203627
H	-0.998145	-0.772317	3.369143
H	-2.297765	-1.920677	3.672691
H	0.537092	-2.794084	3.846660
H	0.556359	-4.170456	2.757014
H	-0.774273	-3.970062	3.896461
H	-0.377230	-5.154479	0.964176
H	0.127058	0.828487	-1.340780
H	0.391422	3.027832	-0.696983
H	3.344617	0.166305	0.529195
H	4.485711	1.915666	1.835683
H	3.624640	4.230805	1.850748
H	2.356597	4.956934	-1.887156
H	-0.596049	6.512406	0.809417
H	1.284289	6.152662	-3.746022
H	-1.651293	7.734593	-1.061041
H	-0.721467	7.550508	-3.350323

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	1.721150
Cl2	C14	1.722861
O3	C15	1.419437
O3	C13	1.345888
O4	C13	1.202604
O5	C23	1.369999
O5	C20	1.362439
N6	C17	1.148562
C7	C9	1.516699
C7	C8	1.500418
C7	C11	1.509832
C7	C10	1.508098
C8	C9	1.518565
C8	C12	1.468181
C8	H29	1.084157
C9	C13	1.472428
C9	H30	1.084017
C10	H33	1.091366
C10	H32	1.091657
C10	H31	1.087179
C11	H36	1.091508
C11	H34	1.091280
C11	H35	1.089105
C12	C14	1.327003
C12	H37	1.083560
C15	H38	1.093980
C15	C16	1.510312
C15	C17	1.465873
C16	C19	1.390898
C16	C18	1.386732
C18	C20	1.390552
C18	H39	1.083667
C19	C21	1.385097
C19	H40	1.082696
C20	C22	1.386871
C21	C22	1.387095
C21	H41	1.082015
C22	H42	1.082699
C23	C24	1.389981
C23	C25	1.387146
C24	H43	1.083144
C24	C26	1.387258
C25	C27	1.387820
C25	H44	1.083025
C26	H45	1.082538
C26	C28	1.388903
C27	H46	1.082433
C27	C28	1.387964
C28	H47	1.082038

Solvation input


CPCM Dielectric	-0.03074000Eh
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	-2050.68609560	Eh
Nuclear Repulsion	2645.44626692	Eh
Electronic Energy	-4696.13236252	Eh
One Electron Energy	-8066.07041668	Eh
Two Electron Energy	3369.93805416	Eh
Potential Energy	-4095.15142239	Eh
Kinetic Energy	2044.46532680	Eh
Virial Ratio	2.00304274
Dispersion correction	-0.022394863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43529	-13.01779	0.41750
y	32.87095	-32.29072	0.58023
z	13.86055	-11.98394	1.87661
μ [Debye]			5.10430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6860956	Eh
Final Single Point Energy	-2050.70849046
CPCM Dielectric	-0.03074	Eh
Nuclear Repulsion	2645.44626692	Eh
Dispersion correction	-0.022394863	Eh

Report data

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