Cypermethrin_CONF212_water

Title:	Cypermethrin_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456941
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_CONF212_water
Cl	-2.433480	-5.348454	-1.427396
Cl	-2.071079	-6.990107	0.915160
O	1.619240	-1.022168	0.691303
O	0.130832	-0.884057	-0.972749
O	1.154917	4.129644	-1.655344
N	4.912373	-0.980504	0.722083
C	-1.880344	-1.794237	1.247890
C	-1.479582	-2.986011	0.430801
C	-0.408479	-2.087339	1.028391
C	-2.558880	-0.650625	0.534577
C	-2.380543	-1.979588	2.660328
C	-1.591291	-4.358022	0.939023
C	0.426725	-1.279007	0.126914
C	-1.977124	-5.411847	0.231190
C	2.535695	-0.225269	-0.057807
C	2.317665	1.245748	0.194319
C	3.861953	-0.652569	0.388521
C	1.818771	2.043460	-0.824592
C	2.575661	1.785526	1.450016
C	1.597651	3.395131	-0.591450
C	2.354316	3.135328	1.665692
C	1.872689	3.950581	0.651196
C	0.371643	5.242099	-1.452657
C	0.669824	6.371473	-2.200356
C	-0.715520	5.226377	-0.587351
C	-0.131048	7.498983	-2.079652
C	-1.498194	6.365233	-0.466349
C	-1.211515	7.504111	-1.208496
H	-1.624571	-2.866779	-0.636816
H	0.112123	-2.477777	1.895127
H	-2.296257	0.304245	0.992131
H	-3.639687	-0.768135	0.618297
H	-2.321745	-0.597840	-0.524051
H	-1.825987	-2.732179	3.218703
H	-3.432013	-2.270435	2.654378
H	-2.299486	-1.040275	3.208888
H	-1.330450	-4.536507	1.975359
H	2.468674	-0.445250	-1.127086
H	1.610483	1.624311	-1.801455
H	2.957678	1.166476	2.252413
H	2.567413	3.567309	2.634087
H	1.722411	5.005939	0.837120
H	1.516760	6.366076	-2.875051
H	-0.956103	4.339774	-0.014004
H	0.099375	8.378871	-2.666125
H	-2.343085	6.356371	0.209889
H	-1.829217	8.386786	-1.111161

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	1.721391
Cl2	C14	1.722657
O3	C15	1.426921
O3	C13	1.344096
O4	C13	1.205320
O5	C23	1.375557
O5	C20	1.366526
N6	C17	1.149864
C7	C10	1.508998
C7	C11	1.509813
C7	C9	1.516732
C7	C8	1.499523
C8	C12	1.467373
C8	H29	1.083995
C8	C9	1.520522
C9	H30	1.083836
C9	C13	1.470927
C10	H32	1.090395
C10	H31	1.090919
C10	H33	1.086146
C11	H34	1.088902
C11	H35	1.090970
C11	H36	1.090778
C12	H37	1.083461
C12	C14	1.326816
C15	C16	1.508309
C15	H38	1.093728
C15	C17	1.463132
C16	C19	1.390934
C16	C18	1.386874
C18	C20	1.389339
C18	H39	1.083204
C19	C21	1.384729
C19	H40	1.083052
C20	C22	1.388647
C21	C22	1.387733
C21	H41	1.081576
C22	H42	1.082096
C23	C24	1.386885
C23	C25	1.389577
C24	C26	1.388252
C24	H43	1.082840
C25	H44	1.082900
C25	C27	1.387160
C26	H45	1.082242
C26	C28	1.387929
C27	C28	1.389248
C27	H46	1.082228
C28	H47	1.081732

Solvation input


CPCM Dielectric	-0.03578282Eh
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	-2050.67291288	Eh
Nuclear Repulsion	2660.23542362	Eh
Electronic Energy	-4710.90833650	Eh
One Electron Energy	-8095.78892280	Eh
Two Electron Energy	3384.88058629	Eh
Potential Energy	-4095.12044503	Eh
Kinetic Energy	2044.44753214	Eh
Virial Ratio	2.00304502
Dispersion correction	-0.022696900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.04062	2.34414	-1.69648
y	42.60343	-40.78004	1.82339
z	9.95564	-8.50185	1.45379
μ [Debye]			7.33003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67291288	Eh
Final Single Point Energy	-2050.69560978
CPCM Dielectric	-0.03578282	Eh
Nuclear Repulsion	2660.23542362	Eh
Dispersion correction	-0.022696900	Eh

Report data

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