Cypermethrin_CONF41_water

Title:	Cypermethrin_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456967
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_CONF41_water
Cl	-1.665906	-5.475519	-0.452621
Cl	-3.679372	-5.317311	1.606379
O	1.152661	-0.159644	1.378983
O	1.371742	-1.398252	-0.468284
O	1.796742	4.291064	-1.179370
N	3.150566	1.125341	3.669496
C	-1.756161	-0.996416	-0.584717
C	-1.424756	-2.364446	-0.069629
C	-0.778909	-1.145820	0.566466
C	-1.276002	-0.636469	-1.968522
C	-3.078152	-0.356065	-0.236687
C	-2.370075	-3.153549	0.727714
C	0.668410	-0.944034	0.399510
C	-2.542380	-4.465928	0.632020
C	2.544174	0.125387	1.332089
C	2.910975	1.105744	0.242026
C	2.862774	0.686372	2.646004
C	2.139064	2.244597	0.049927
C	4.029987	0.864332	-0.540978
C	2.491734	3.133990	-0.955099
C	4.382888	1.777235	-1.524020
C	3.612836	2.907720	-1.743355
C	0.426916	4.299392	-1.064867
C	-0.357865	3.280414	-1.589433
C	-0.153277	5.400803	-0.453822
C	-1.738364	3.368593	-1.485491
C	-1.536500	5.481709	-0.368835
C	-2.334062	4.465213	-0.875725
H	-0.765331	-2.934255	-0.714344
H	-1.167127	-0.843565	1.532049
H	-2.066675	-0.850461	-2.689586
H	-0.394263	-1.191961	-2.278611
H	-1.049350	0.428644	-2.037202
H	-3.864038	-0.724836	-0.898138
H	-3.013747	0.725452	-0.368059
H	-3.388705	-0.540717	0.790811
H	-2.979201	-2.633822	1.457687
H	3.130494	-0.792580	1.221413
H	1.276927	2.436633	0.677498
H	4.621099	-0.028794	-0.384525
H	5.254132	1.598043	-2.139473
H	3.877432	3.614043	-2.519667
H	0.095350	2.426826	-2.078329
H	0.471241	6.189394	-0.053480
H	-2.350007	2.573418	-1.892339
H	-1.988874	6.343319	0.104383
H	-3.411323	4.528642	-0.801460

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	1.721606
Cl2	C14	1.722492
O3	C13	1.345041
O3	C15	1.421179
O4	C13	1.205843
O5	C23	1.374629
O5	C20	1.368259
N6	C17	1.150241
C7	C9	1.517421
C7	C8	1.498883
C7	C11	1.509581
C7	C10	1.508321
C8	C9	1.518810
C8	H29	1.084058
C8	C12	1.466993
C9	H30	1.083707
C9	C13	1.470824
C10	H32	1.087286
C10	H33	1.091125
C10	H31	1.091279
C11	H34	1.091387
C11	H35	1.091369
C11	H36	1.089170
C12	C14	1.327096
C12	H37	1.083518
C15	C17	1.463756
C15	H38	1.094844
C15	C16	1.511251
C16	C19	1.386926
C16	C18	1.389149
C18	H39	1.083514
C18	C20	1.387614
C19	C21	1.387192
C19	H40	1.082389
C20	C22	1.389034
C21	C22	1.385310
C21	H41	1.081646
C22	H42	1.082388
C23	C25	1.386761
C23	C24	1.389017
C24	H43	1.083068
C24	C26	1.387212
C25	H44	1.082669
C25	C27	1.388191
C26	C28	1.388973
C26	H45	1.082560
C27	H46	1.082104
C27	C28	1.387915
C28	H47	1.081679

Solvation input


CPCM Dielectric	-0.03842105Eh
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	-2050.67300254	Eh
Nuclear Repulsion	2781.70624962	Eh
Electronic Energy	-4832.37925216	Eh
One Electron Energy	-8338.26663346	Eh
Two Electron Energy	3505.88738131	Eh
Potential Energy	-4095.12293127	Eh
Kinetic Energy	2044.44992873	Eh
Virial Ratio	2.00304389
Dispersion correction	-0.025863342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13960	-1.40329	-1.26369
y	33.65236	-33.14146	0.51089
z	-13.51710	12.25967	-1.25744
μ [Debye]			4.71370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67300254	Eh
Final Single Point Energy	-2050.69886588
CPCM Dielectric	-0.03842105	Eh
Nuclear Repulsion	2781.70624962	Eh
Dispersion correction	-0.025863342	Eh

Report data

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