Cypermethrin_CONF103_water

Title:	Cypermethrin_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456910
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_CONF103_water
Cl	-4.417811	-3.859200	0.946341
Cl	-3.440552	-6.499562	0.319899
O	1.078046	-1.102430	-0.832806
O	-0.772763	-0.316322	0.142186
O	1.406257	4.701476	0.531743
N	3.104691	-0.139657	-3.257353
C	-0.221923	-2.787182	2.034040
C	-1.373871	-3.076707	1.116438
C	-0.065080	-2.574997	0.539170
C	-0.350077	-1.610149	2.969203
C	0.581163	-3.921060	2.622331
C	-1.789370	-4.447812	0.798119
C	-0.002670	-1.225231	-0.041299
C	-3.044244	-4.867349	0.702324
C	1.305516	0.183284	-1.389438
C	1.821065	1.176254	-0.372108
C	2.311891	-0.018647	-2.432917
C	1.345245	2.477559	-0.407434
C	2.773641	0.790053	0.562983
C	1.851897	3.409585	0.489783
C	3.243977	1.724946	1.471576
C	2.796823	3.037113	1.434609
C	1.091981	5.367126	-0.628721
C	0.010803	6.235346	-0.579803
C	1.848682	5.238546	-1.787090
C	-0.317052	6.979974	-1.704134
C	1.499300	5.978823	-2.907587
C	0.418649	6.850115	-2.873914
H	-2.167594	-2.338880	1.147793
H	0.556200	-3.309518	0.039926
H	0.621270	-1.142766	3.140023
H	-0.722846	-1.956574	3.934202
H	-1.037166	-0.846382	2.613038
H	0.075910	-4.327627	3.499962
H	1.559363	-3.558390	2.941009
H	0.747778	-4.737367	1.921502
H	-1.014443	-5.183308	0.618442
H	0.404435	0.570342	-1.876255
H	0.587929	2.754328	-1.130881
H	3.149185	-0.224615	0.589068
H	3.980219	1.435284	2.209086
H	3.175912	3.768367	2.136845
H	-0.564608	6.331530	0.332203
H	2.702774	4.574421	-1.824928
H	-1.158983	7.658511	-1.662972
H	2.085281	5.875353	-3.811376
H	0.154782	7.425303	-3.751170

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	1.721219
Cl2	C14	1.722622
O3	C15	1.419381
O3	C13	1.345180
O4	C13	1.205332
O5	C23	1.374240
O5	C20	1.367237
N6	C17	1.150161
C7	C11	1.508878
C7	C8	1.500934
C7	C9	1.517978
C7	C10	1.508761
C8	C12	1.467616
C8	H29	1.084144
C8	C9	1.515878
C9	H30	1.083861
C9	C13	1.470615
C10	H32	1.090958
C10	H33	1.087329
C10	H31	1.091394
C11	H35	1.090853
C11	H36	1.088705
C11	H34	1.091244
C12	H37	1.083397
C12	C14	1.326611
C15	C16	1.512197
C15	C17	1.463699
C15	H38	1.094875
C16	C19	1.389585
C16	C18	1.386019
C18	C20	1.389377
C18	H39	1.083284
C19	C21	1.385923
C19	H40	1.082250
C20	C22	1.387197
C21	C22	1.386757
C21	H41	1.081609
C22	H42	1.082394
C23	C25	1.389586
C23	C24	1.387496
C24	H43	1.082638
C24	C26	1.387833
C25	H44	1.082574
C25	C27	1.387657
C26	H45	1.082107
C26	C28	1.387986
C27	H46	1.082088
C27	C28	1.388557
C28	H47	1.081686

Solvation input


CPCM Dielectric	-0.03760836Eh
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	-2050.67295369	Eh
Nuclear Repulsion	2677.05486711	Eh
Electronic Energy	-4727.72782079	Eh
One Electron Energy	-8129.46304471	Eh
Two Electron Energy	3401.73522392	Eh
Potential Energy	-4095.12847219	Eh
Kinetic Energy	2044.45551850	Eh
Virial Ratio	2.00304112
Dispersion correction	-0.023428882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.11334	-22.59720	0.51614
y	26.09445	-26.19753	-0.10308
z	8.54232	-7.29532	1.24701
μ [Debye]			3.44040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67295369	Eh
Final Single Point Energy	-2050.69638257
CPCM Dielectric	-0.03760836	Eh
Nuclear Repulsion	2677.05486711	Eh
Dispersion correction	-0.023428882	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License