Cypermethrin_CONF13_water

Title:	Cypermethrin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456914
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_CONF13_water
Cl	-2.490225	-0.145162	2.527754
Cl	-4.703870	-0.426425	0.698904
O	1.954030	-1.345027	-1.259240
O	1.861889	-1.686231	0.944468
O	0.954665	3.563666	-0.293160
N	5.000410	-2.380359	-0.195940
C	-0.536534	-3.550555	0.173396
C	-1.055545	-2.240445	0.677785
C	-0.014187	-2.260408	-0.433304
C	0.321682	-4.372164	1.104062
C	-1.384892	-4.398891	-0.743098
C	-2.410011	-1.766219	0.372898
C	1.330863	-1.750863	-0.135713
C	-3.099306	-0.902758	1.107502
C	3.211375	-0.701400	-1.102740
C	3.102134	0.586944	-0.314585
C	4.196915	-1.642151	-0.560169
C	2.102254	1.472727	-0.701705
C	3.939408	0.892558	0.746845
C	1.911789	2.641999	0.018458
C	3.762691	2.088225	1.430549
C	2.744594	2.958523	1.085341
C	-0.200101	3.209049	-0.948150
C	-0.929254	2.071090	-0.622100
C	-0.655271	4.090142	-1.918277
C	-2.114711	1.816951	-1.296968
C	-1.851608	3.830623	-2.571189
C	-2.582303	2.690231	-2.269622
H	-0.663765	-1.943634	1.643866
H	-0.370472	-2.046649	-1.434042
H	0.816032	-3.782136	1.871559
H	1.084074	-4.920061	0.548232
H	-0.305075	-5.106273	1.612660
H	-2.130709	-4.951081	-0.169098
H	-0.757828	-5.127632	-1.258563
H	-1.904072	-3.821150	-1.506519
H	-2.898691	-2.147946	-0.515169
H	3.530149	-0.478495	-2.124402
H	1.471527	1.241466	-1.550729
H	4.721350	0.212108	1.057174
H	4.414305	2.332370	2.258547
H	2.593944	3.878894	1.634683
H	-0.587867	1.384532	0.143328
H	-0.079434	4.975894	-2.154482
H	-2.679827	0.927448	-1.053734
H	-2.205947	4.521827	-3.324438
H	-3.510396	2.483639	-2.785416

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	1.721060
Cl2	C14	1.722925
O3	C15	1.421149
O3	C13	1.347350
O4	C13	1.205387
O5	C23	1.374136
O5	C20	1.364794
N6	C17	1.150312
C7	C8	1.496719
C7	C11	1.509750
C7	C10	1.509210
C7	C9	1.518358
C8	H29	1.083928
C8	C12	1.467114
C8	C9	1.522939
C9	C13	1.468794
C9	H30	1.083563
C10	H32	1.091045
C10	H31	1.086999
C10	H33	1.091060
C11	H34	1.091161
C11	H35	1.090861
C11	H36	1.089102
C12	C14	1.326776
C12	H37	1.083137
C15	H38	1.093205
C15	C17	1.466521
C15	C16	1.514250
C16	C18	1.390767
C16	C19	1.386024
C18	C20	1.386401
C18	H39	1.082654
C19	H40	1.082012
C19	C21	1.388632
C20	C22	1.389961
C21	H41	1.081568
C21	C22	1.383152
C22	H42	1.082384
C23	C24	1.390296
C23	C25	1.387318
C24	C26	1.387567
C24	H43	1.083415
C25	C27	1.387396
C25	H44	1.082561
C26	H45	1.081543
C26	C28	1.388278
C27	H46	1.081990
C27	C28	1.387570
C28	H47	1.081703

Solvation input


CPCM Dielectric	-0.03876614Eh
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	-2050.67167128	Eh
Nuclear Repulsion	2902.85343927	Eh
Electronic Energy	-4953.52511055	Eh
One Electron Energy	-8581.14094288	Eh
Two Electron Energy	3627.61583233	Eh
Potential Energy	-4095.12786640	Eh
Kinetic Energy	2044.45619512	Eh
Virial Ratio	2.00304016
Dispersion correction	-0.027622706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91359	-11.39343	-1.47984
y	-10.82784	10.75830	-0.06954
z	-11.44143	9.46437	-1.97705
μ [Debye]			6.27957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67167128	Eh
Final Single Point Energy	-2050.69929399
CPCM Dielectric	-0.03876614	Eh
Nuclear Repulsion	2902.85343927	Eh
Dispersion correction	-0.027622706	Eh

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