Cypermethrin_CONF35_water

Title:	Cypermethrin_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456958
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_CONF35_water
Cl	-3.693481	-3.577018	-1.276419
Cl	-3.391390	-5.752250	0.594950
O	1.878787	-1.099510	0.269426
O	0.171943	-0.178519	-0.848963
O	1.873094	4.455940	-0.508646
N	5.021296	-1.724381	-0.559441
C	-1.477033	-1.027158	1.649038
C	-1.657247	-2.063539	0.580941
C	-0.255154	-1.645693	0.993300
C	-1.895612	0.388596	1.333885
C	-1.696746	-1.395846	3.096262
C	-2.090040	-3.431525	0.887969
C	0.569852	-0.893872	0.036477
C	-2.939524	-4.147701	0.162645
C	2.801140	-0.348929	-0.521414
C	3.002605	1.024554	0.068263
C	4.037115	-1.130393	-0.528878
C	2.385480	2.106993	-0.540462
C	3.723281	1.192624	1.246156
C	2.464380	3.357823	0.056354
C	3.823265	2.454709	1.808810
C	3.184544	3.540469	1.226499
C	0.590512	4.358122	-0.992952
C	-0.385350	3.589128	-0.369294
C	0.287811	5.113593	-2.116818
C	-1.672915	3.583176	-0.887367
C	-1.005892	5.102777	-2.618028
C	-1.990966	4.336867	-2.009584
H	-1.981032	-1.671093	-0.376151
H	0.291524	-2.346143	1.613694
H	-1.917539	0.606315	0.269275
H	-1.233798	1.108685	1.818966
H	-2.902301	0.556877	1.719814
H	-1.219330	-0.660363	3.745370
H	-1.291746	-2.372533	3.356427
H	-2.763017	-1.399854	3.328624
H	-1.683788	-3.905253	1.773481
H	2.462936	-0.275134	-1.558976
H	1.840955	1.972935	-1.466573
H	4.206948	0.349417	1.723884
H	4.388806	2.594984	2.720021
H	3.245793	4.522678	1.677110
H	-0.158533	3.003536	0.513082
H	1.058403	5.707819	-2.591357
H	-2.433129	2.986264	-0.399824
H	-1.239052	5.693727	-3.494015
H	-2.997566	4.328012	-2.405451

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	1.721928
Cl2	C14	1.722106
O3	C13	1.345312
O3	C15	1.428123
O4	C13	1.205846
O5	C20	1.369199
O5	C23	1.374459
N6	C17	1.149943
C7	C9	1.518409
C7	C11	1.509524
C7	C8	1.499131
C7	C10	1.509599
C8	C9	1.520033
C8	C12	1.467297
C8	H29	1.083917
C9	C13	1.470163
C9	H30	1.083686
C10	H32	1.091709
C10	H31	1.086866
C10	H33	1.091184
C11	H34	1.090964
C11	H36	1.091303
C11	H35	1.088866
C12	H37	1.083324
C12	C14	1.326886
C15	C17	1.462319
C15	H38	1.093784
C15	C16	1.508232
C16	C19	1.391062
C16	C18	1.386746
C18	H39	1.082664
C18	C20	1.388161
C19	H40	1.083123
C19	C21	1.385437
C20	C22	1.386086
C21	H41	1.081582
C21	C22	1.387777
C22	H42	1.082375
C23	C25	1.387602
C23	C24	1.390183
C24	C26	1.387897
C24	H43	1.083029
C25	H44	1.082637
C25	C27	1.387442
C26	H45	1.082556
C26	C28	1.388732
C27	H46	1.082099
C27	C28	1.388234
C28	H47	1.081680

Solvation input


CPCM Dielectric	-0.03615035Eh
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	-2050.67288197	Eh
Nuclear Repulsion	2771.17069879	Eh
Electronic Energy	-4821.84358076	Eh
One Electron Energy	-8317.47830476	Eh
Two Electron Energy	3495.63472400	Eh
Potential Energy	-4095.12502258	Eh
Kinetic Energy	2044.45214061	Eh
Virial Ratio	2.00304274
Dispersion correction	-0.025485154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70775	-6.82764	-1.11989
y	31.85714	-30.85232	1.00482
z	12.36288	-10.73507	1.62781
μ [Debye]			5.63431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67288197	Eh
Final Single Point Energy	-2050.69836713
CPCM Dielectric	-0.03615035	Eh
Nuclear Repulsion	2771.17069879	Eh
Dispersion correction	-0.025485154	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License