Cypermethrin_CONF8_water

Title:	Cypermethrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457000
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_CONF8_water
Cl	-2.494299	-4.897565	-1.261266
Cl	-4.168787	-4.901944	1.087263
O	1.527784	-0.494146	1.248334
O	1.401420	-1.547541	-0.721847
O	1.563239	3.898800	-1.313498
N	3.937332	0.145143	3.405354
C	-1.607641	-0.619449	-0.357187
C	-1.490181	-2.108201	-0.195463
C	-0.575343	-1.198695	0.595222
C	-1.178298	-0.023298	-1.675552
C	-2.749123	0.128757	0.286293
C	-2.497257	-2.885570	0.536923
C	0.857231	-1.133058	0.269230
C	-2.980246	-4.063530	0.164048
C	2.904981	-0.253229	1.036764
C	3.180726	0.953097	0.159236
C	3.466145	-0.024398	2.369849
C	2.175955	1.862530	-0.142581
C	4.475795	1.139234	-0.303768
C	2.483781	2.970583	-0.923892
C	4.766353	2.255122	-1.074083
C	3.778984	3.173664	-1.386442
C	0.306176	3.929554	-0.752307
C	-0.781685	3.785499	-1.599550
C	0.131114	4.165004	0.604925
C	-2.065419	3.880450	-1.078885
C	-1.156732	4.243412	1.114774
C	-2.257121	4.103320	0.277546
H	-1.020666	-2.614512	-1.031151
H	-0.806444	-1.069925	1.646457
H	-0.717845	0.956360	-1.529104
H	-2.055870	0.118512	-2.309358
H	-0.478882	-0.650777	-2.224620
H	-2.999771	-0.242566	1.278675
H	-3.643829	0.063364	-0.335074
H	-2.493976	1.185045	0.388216
H	-2.884610	-2.471109	1.459979
H	3.405750	-1.134489	0.621899
H	1.168684	1.714479	0.223055
H	5.251030	0.421630	-0.065118
H	5.772877	2.410811	-1.438365
H	4.004853	4.041194	-1.992992
H	-0.625779	3.606674	-2.656067
H	0.986897	4.286582	1.257489
H	-2.916316	3.770722	-1.738557
H	-1.298422	4.422512	2.172498
H	-3.258525	4.170672	0.681113

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	1.721418
Cl2	C14	1.722758
O3	C15	1.414028
O3	C13	1.347774
O4	C13	1.204231
O5	C20	1.364103
O5	C23	1.376985
N6	C17	1.150231
C7	C8	1.502110
C7	C10	1.509244
C7	C11	1.508927
C7	C9	1.519292
C8	H29	1.084052
C8	C12	1.467956
C8	C9	1.513047
C9	C13	1.470662
C9	H30	1.084013
C10	H32	1.091766
C10	H31	1.092334
C10	H33	1.088296
C11	H35	1.091271
C11	H36	1.091436
C11	H34	1.088819
C12	C14	1.326614
C12	H37	1.083445
C15	H38	1.095218
C15	C17	1.464372
C15	C16	1.517008
C16	C19	1.387885
C16	C18	1.388426
C18	C20	1.390318
C18	H39	1.081760
C19	C21	1.386728
C19	H40	1.083004
C20	C22	1.390232
C21	H41	1.081680
C21	C22	1.384263
C22	H42	1.082371
C23	C25	1.388583
C23	C24	1.386367
C24	H43	1.082827
C24	C26	1.388553
C25	H44	1.083045
C25	C27	1.387314
C26	C28	1.387921
C26	H45	1.082235
C27	C28	1.389760
C27	H46	1.082097
C28	H47	1.081764

Solvation input


CPCM Dielectric	-0.03693097Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67245195	Eh
Nuclear Repulsion	2810.70435903	Eh
Electronic Energy	-4861.37681099	Eh
One Electron Energy	-8396.18678714	Eh
Two Electron Energy	3534.80997615	Eh
Potential Energy	-4095.10784150	Eh
Kinetic Energy	2044.43538955	Eh
Virial Ratio	2.00305075
Dispersion correction	-0.027322204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83293	-6.08650	-1.25357
y	34.77718	-33.59707	1.18011
z	-4.94563	4.37982	-0.56581
μ [Debye]			4.60637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67245195	Eh
Final Single Point Energy	-2050.69977416
CPCM Dielectric	-0.03693097	Eh
Nuclear Repulsion	2810.70435903	Eh
Dispersion correction	-0.027322204	Eh

Report data

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