Cypermethrin_CONF82_water

Title:	Cypermethrin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457001
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_CONF82_water
Cl	-0.852818	-6.250328	1.220350
Cl	-3.606473	-5.834666	1.971585
O	0.275140	-0.000605	0.874577
O	1.489869	-1.761135	0.221875
O	1.316466	4.126919	-2.286923
N	0.822364	2.430936	3.047585
C	-1.153169	-2.575143	-1.237162
C	-1.021889	-3.342656	0.044307
C	-0.898687	-1.828643	0.059265
C	-0.061938	-2.730165	-2.267468
C	-2.517738	-2.377268	-1.852105
C	-2.179118	-3.959083	0.703087
C	0.412944	-1.240172	0.371665
C	-2.201100	-5.179319	1.223516
C	1.476024	0.688569	1.213099
C	2.079283	1.386433	0.019258
C	1.092248	1.654218	2.243397
C	1.390905	2.436902	-0.575298
C	3.301811	0.967119	-0.486339
C	1.952923	3.087411	-1.662852
C	3.838252	1.611610	-1.592139
C	3.174344	2.676579	-2.179980
C	0.656048	5.058391	-1.518908
C	-0.571153	5.510264	-1.979398
C	1.212337	5.570501	-0.352768
C	-1.247033	6.490071	-1.264453
C	0.519240	6.539100	0.357750
C	-0.710268	7.003201	-0.092123
H	-0.081702	-3.870471	0.156872
H	-1.748145	-1.277841	0.445976
H	0.091683	-1.797512	-2.812995
H	-0.358767	-3.489994	-2.992062
H	0.890879	-3.039038	-1.845013
H	-2.819587	-3.273326	-2.396928
H	-2.491641	-1.550605	-2.563431
H	-3.291141	-2.153309	-1.118985
H	-3.092680	-3.380968	0.773398
H	2.205899	0.009867	1.664581
H	0.430695	2.755222	-0.185287
H	3.834495	0.149527	-0.019116
H	4.790040	1.290966	-1.993505
H	3.600820	3.190464	-3.031877
H	-0.991851	5.101982	-2.889476
H	2.174767	5.224489	0.002808
H	-2.203956	6.843958	-1.624809
H	0.950548	6.935603	1.267519
H	-1.243749	7.759905	0.467205

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	1.721899
Cl2	C14	1.721674
O3	C15	1.425370
O3	C13	1.344781
O4	C13	1.205656
O5	C20	1.369350
O5	C23	1.376096
N6	C17	1.150151
C7	C11	1.509754
C7	C8	1.499491
C7	C10	1.508757
C7	C9	1.517480
C8	H29	1.084072
C8	C12	1.467362
C8	C9	1.519091
C9	H30	1.083747
C9	C13	1.471145
C10	H32	1.091093
C10	H31	1.091348
C10	H33	1.087075
C11	H35	1.090888
C11	H36	1.088933
C11	H34	1.091268
C12	C14	1.326765
C12	H37	1.083400
C15	C16	1.508705
C15	H38	1.094162
C15	C17	1.463310
C16	C19	1.387814
C16	C18	1.389549
C18	H39	1.084177
C18	C20	1.386290
C19	H40	1.081899
C19	C21	1.387779
C20	C22	1.388551
C21	H41	1.081576
C21	C22	1.385817
C22	H42	1.082445
C23	C25	1.389819
C23	C24	1.386457
C24	C26	1.388518
C24	H43	1.082554
C25	H44	1.082788
C25	C27	1.386868
C26	C28	1.387724
C26	H45	1.082032
C27	H46	1.082091
C27	C28	1.389052
C28	H47	1.081689

Solvation input


CPCM Dielectric	-0.03549545Eh
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	-2050.67308512	Eh
Nuclear Repulsion	2688.91674626	Eh
Electronic Energy	-4739.58983138	Eh
One Electron Energy	-8153.41332008	Eh
Two Electron Energy	3413.82348870	Eh
Potential Energy	-4095.12929887	Eh
Kinetic Energy	2044.45621376	Eh
Virial Ratio	2.00304084
Dispersion correction	-0.023309654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42305	-6.66028	-0.23723
y	31.15739	-30.96244	0.19495
z	-21.38408	19.84086	-1.54322
μ [Debye]			3.99945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67308512	Eh
Final Single Point Energy	-2050.69639477
CPCM Dielectric	-0.03549545	Eh
Nuclear Repulsion	2688.91674626	Eh
Dispersion correction	-0.023309654	Eh

Report data

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