Cypermethrin_CONF306_water

Title:	Cypermethrin_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456951
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_CONF306_water
Cl	-0.085945	-5.177708	1.161295
Cl	-2.732342	-6.299583	1.451359
O	1.217145	-0.914843	1.209783
O	1.257249	-1.758538	-0.859391
O	-0.307778	3.367973	-0.762512
N	3.295387	0.624090	3.253942
C	-1.879596	-1.495738	-0.333486
C	-1.446082	-2.919012	-0.433325
C	-0.702740	-2.000281	0.499728
C	-1.655791	-0.580106	-1.510753
C	-3.121442	-1.163509	0.455382
C	-2.267209	-4.014942	0.127341
C	0.667720	-1.582662	0.176849
C	-1.763831	-5.024994	0.820728
C	2.436302	-0.239528	0.942413
C	2.247713	0.930943	0.001320
C	2.901361	0.234991	2.246256
C	1.081171	1.681193	0.063440
C	3.244214	1.250649	-0.908335
C	0.902230	2.736295	-0.817927
C	3.059115	2.324585	-1.767753
C	1.888801	3.067037	-1.739692
C	-0.414935	4.708196	-1.042618
C	-1.520341	5.109188	-1.778617
C	0.494482	5.639448	-0.557477
C	-1.718787	6.459802	-2.028194
C	0.290109	6.985196	-0.826944
C	-0.813099	7.401969	-1.560733
H	-0.911195	-3.179978	-1.343260
H	-0.910265	-2.094331	1.559752
H	-0.795548	-0.856477	-2.115968
H	-1.522843	0.452934	-1.184838
H	-2.530779	-0.606252	-2.161665
H	-3.250789	-1.808158	1.324577
H	-4.008830	-1.263801	-0.171842
H	-3.082121	-0.132747	0.810048
H	-3.335778	-4.007180	-0.055451
H	3.198082	-0.922405	0.552219
H	0.298942	1.450144	0.776500
H	4.150857	0.661283	-0.955953
H	3.827016	2.576552	-2.486406
H	1.750744	3.883368	-2.436596
H	-2.222183	4.370673	-2.145059
H	1.350045	5.328081	0.028592
H	-2.583973	6.772653	-2.598064
H	0.997753	7.712157	-0.451160
H	-0.967419	8.453521	-1.762197

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	1.718898
Cl2	C14	1.720548
O3	C15	1.419113
O3	C13	1.347146
O4	C13	1.205102
O5	C23	1.373368
O5	C20	1.366092
N6	C17	1.149820
C7	C11	1.508267
C7	C8	1.491178
C7	C9	1.527678
C7	C10	1.508121
C8	C12	1.479749
C8	H29	1.087285
C8	C9	1.505726
C9	H30	1.084234
C9	C13	1.468611
C10	H32	1.091360
C10	H31	1.087513
C10	H33	1.090859
C11	H36	1.090782
C11	H34	1.089864
C11	H35	1.091296
C12	C14	1.324530
C12	H37	1.084118
C15	H38	1.094934
C15	C17	1.463371
C15	C16	1.513679
C16	C19	1.386614
C16	C18	1.388364
C18	H39	1.083384
C18	C20	1.386387
C19	H40	1.082415
C19	C21	1.387876
C20	C22	1.390095
C21	C22	1.386239
C21	H41	1.081490
C22	H42	1.082188
C23	C25	1.389112
C23	C24	1.387232
C24	H43	1.082712
C24	C26	1.387742
C25	H44	1.082781
C25	C27	1.387594
C26	H45	1.082208
C26	C28	1.387973
C27	H46	1.081871
C27	C28	1.388961
C28	H47	1.081741

Solvation input


CPCM Dielectric	-0.03611473Eh
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	-2050.66994636	Eh
Nuclear Repulsion	2754.62844564	Eh
Electronic Energy	-4805.29839200	Eh
One Electron Energy	-8284.89249250	Eh
Two Electron Energy	3479.59410050	Eh
Potential Energy	-4095.14028932	Eh
Kinetic Energy	2044.47034296	Eh
Virial Ratio	2.00303238
Dispersion correction	-0.025576743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81533	4.54616	-1.26918
y	40.75734	-39.60862	1.14872
z	-17.28242	15.46399	-1.81843
μ [Debye]			6.34790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66994636	Eh
Final Single Point Energy	-2050.6955231
CPCM Dielectric	-0.03611473	Eh
Nuclear Repulsion	2754.62844564	Eh
Dispersion correction	-0.025576743	Eh

Report data

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