Permethrin_trans_CONF30_water

Title:	Permethrin_trans_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410919
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF30_water
Cl	3.762102	-3.888801	0.939416
Cl	4.726843	-4.227470	-1.757981
O	-1.624910	-1.218665	-1.036021
O	-0.718901	-1.425781	1.004650
O	-2.830591	3.599416	0.159006
C	1.731263	-0.135473	-0.516124
C	1.972702	-1.601247	-0.291220
C	0.674733	-1.140276	-0.924578
C	2.423568	0.587612	-1.644955
C	1.531494	0.736333	0.699318
C	2.898789	-2.377939	-1.123427
C	-0.595193	-1.282689	-0.189089
C	3.683305	-3.359102	-0.696656
C	-2.955983	-1.300079	-0.535961
C	-3.596719	0.055256	-0.409130
C	-2.854680	1.205137	-0.164852
C	-4.981477	0.139522	-0.521871
C	-3.507710	2.423158	-0.020980
C	-5.618494	1.362153	-0.380200
C	-4.888151	2.511904	-0.123600
C	-1.670929	3.644486	0.891885
C	-0.650544	4.446533	0.401097
C	-1.536764	2.989115	2.109753
C	0.509622	4.607026	1.145571
C	-0.365633	3.148843	2.836851
C	0.659247	3.957521	2.362945
H	1.890478	-1.916516	0.742591
H	0.588219	-1.291693	-1.994426
H	2.468180	0.006121	-2.564629
H	1.891809	1.512983	-1.871884
H	3.443642	0.852700	-1.362407
H	2.487618	1.172171	0.994480
H	0.851158	1.560054	0.472549
H	1.141495	0.198261	1.560138
H	2.941049	-2.148231	-2.181575
H	-3.508383	-1.905129	-1.254071
H	-2.982897	-1.824871	0.420732
H	-1.774485	1.172138	-0.096271
H	-5.560601	-0.752003	-0.728754
H	-6.694660	1.423955	-0.473271
H	-5.380091	3.470041	-0.016293
H	-0.771954	4.951911	-0.548636
H	-2.335228	2.368623	2.496654
H	1.300332	5.240905	0.766077
H	-0.260474	2.640913	3.786469
H	1.565602	4.082017	2.940133

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	C13	1.721488
Cl2	C13	1.723208
O3	C14	1.424234
O3	C12	1.334807
O4	C12	1.208632
O5	C21	1.372574
O5	C18	1.369112
C6	C8	1.514173
C6	C7	1.502454
C6	C10	1.509057
C6	C9	1.508774
C7	C8	1.516034
C7	H27	1.083938
C7	C11	1.467466
C8	H28	1.083968
C8	C12	1.474428
C9	H30	1.091135
C9	H31	1.091172
C9	H29	1.089001
C10	H34	1.087489
C10	H33	1.092153
C10	H32	1.091443
C11	H35	1.083618
C11	C13	1.326755
C14	C15	1.504514
C14	H36	1.089455
C14	H37	1.091509
C15	C16	1.390151
C15	C17	1.391893
C16	H38	1.082873
C16	C18	1.389504
C17	C19	1.385889
C17	H39	1.083052
C18	C20	1.387092
C19	C20	1.386063
C19	H40	1.081950
C20	H41	1.082380
C21	C23	1.389501
C21	C22	1.387565
C22	H42	1.082654
C22	C24	1.387799
C23	C25	1.387708
C23	H43	1.082704
C24	H44	1.082146
C24	C26	1.387892
C25	H45	1.082047
C25	C26	1.388858
C26	H46	1.081723

Solvation input


CPCM Dielectric	-0.03004395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43650129	Eh
Nuclear Repulsion	2527.07558406	Eh
Electronic Energy	-4485.51208535	Eh
One Electron Energy	-7707.76217368	Eh
Two Electron Energy	3222.25008833	Eh
Potential Energy	-3910.98764712	Eh
Kinetic Energy	1952.55114583	Eh
Virial Ratio	2.00301419
Dispersion correction	-0.024781033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.77874	19.35471	-0.42402
y	30.59387	-29.91793	0.67594
z	1.74980	-2.74598	-0.99618
μ [Debye]			3.24423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43650129	Eh
Final Single Point Energy	-1958.46128233
CPCM Dielectric	-0.03004395	Eh
Nuclear Repulsion	2527.07558406	Eh
Dispersion correction	-0.024781033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License