Cypermethrin_CONF74_water

Title:	Cypermethrin_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456994
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_CONF74_water
Cl	-1.857175	-5.617548	-1.390699
Cl	-3.063666	-6.445619	1.093585
O	1.552197	-0.868069	1.371440
O	1.311638	-1.706274	-0.686501
O	-0.096634	3.577352	-0.200952
N	3.902225	0.666052	3.107820
C	-1.709706	-1.478411	0.307543
C	-1.290440	-2.909251	0.111859
C	-0.428255	-1.987614	0.942604
C	-1.656510	-0.566451	-0.894206
C	-2.829759	-1.133291	1.257468
C	-1.975980	-4.020161	0.782445
C	0.876134	-1.545003	0.425220
C	-2.252725	-5.194405	0.230865
C	2.725145	-0.192025	0.939039
C	2.404784	0.974566	0.032186
C	3.368760	0.279847	2.165409
C	1.326645	1.796259	0.334331
C	3.186071	1.215708	-1.086998
C	1.018221	2.849745	-0.511333
C	2.873503	2.284981	-1.914438
C	1.787523	3.101147	-1.641763
C	-0.136724	4.916710	-0.513428
C	-1.273130	5.394876	-1.145994
C	0.898200	5.772257	-0.157997
C	-1.374140	6.751196	-1.425189
C	0.788578	7.122748	-0.453729
C	-0.344232	7.617421	-1.087238
H	-0.901738	-3.127887	-0.875979
H	-0.472592	-2.107776	2.019448
H	-2.631264	-0.556533	-1.383338
H	-0.925734	-0.873465	-1.638501
H	-1.428951	0.458572	-0.594961
H	-3.796872	-1.285111	0.775402
H	-2.764695	-0.082296	1.542254
H	-2.814249	-1.720987	2.174049
H	-2.278248	-3.882003	1.813854
H	3.424306	-0.876801	0.447516
H	0.714964	1.621737	1.211375
H	4.023667	0.569866	-1.316342
H	3.471206	2.475855	-2.794928
H	1.543660	3.915855	-2.310858
H	-2.070928	4.713699	-1.413630
H	1.779354	5.394343	0.344876
H	-2.260950	7.127413	-1.917523
H	1.593747	7.791676	-0.180779
H	-0.423710	8.672179	-1.312907

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	1.721912
Cl2	C14	1.722628
O3	C15	1.421201
O3	C13	1.345598
O4	C13	1.204822
O5	C20	1.366986
O5	C23	1.375910
N6	C17	1.149729
C7	C8	1.503788
C7	C9	1.518126
C7	C10	1.509537
C7	C11	1.508636
C8	C12	1.467573
C8	H29	1.083843
C8	C9	1.510932
C9	H30	1.084434
C9	C13	1.471401
C10	H33	1.091789
C10	H32	1.087321
C10	H31	1.090639
C11	H34	1.091212
C11	H35	1.090838
C11	H36	1.088921
C12	H37	1.083632
C12	C14	1.326528
C15	H38	1.095143
C15	C17	1.463177
C15	C16	1.511935
C16	C18	1.388832
C16	C19	1.386049
C18	C20	1.385679
C18	H39	1.083429
C19	H40	1.082256
C19	C21	1.387696
C20	C22	1.390288
C21	C22	1.385580
C21	H41	1.081177
C22	H42	1.082084
C23	C25	1.389014
C23	C24	1.385713
C24	H43	1.082642
C24	C26	1.388437
C25	H44	1.082651
C25	C27	1.386831
C26	C28	1.387540
C26	H45	1.081834
C27	C28	1.388990
C27	H46	1.081787
C28	H47	1.081553

Solvation input


CPCM Dielectric	-0.03717794Eh
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	-2050.67246468	Eh
Nuclear Repulsion	2709.64422638	Eh
Electronic Energy	-4760.31669107	Eh
One Electron Energy	-8194.72055841	Eh
Two Electron Energy	3434.40386735	Eh
Potential Energy	-4095.14333089	Eh
Kinetic Energy	2044.47086621	Eh
Virial Ratio	2.00303335
Dispersion correction	-0.024499637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19563	-2.06831	-0.87269
y	42.72552	-41.31943	1.40609
z	-4.49320	3.59699	-0.89622
μ [Debye]			4.78363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67246468	Eh
Final Single Point Energy	-2050.69696432
CPCM Dielectric	-0.03717794	Eh
Nuclear Repulsion	2709.64422638	Eh
Dispersion correction	-0.024499637	Eh

Report data

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