Cypermethrin_CONF25_gas

Title:	Cypermethrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456669
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_CONF25_gas
Cl	-1.872676	-0.263643	2.506903
Cl	-4.493366	-0.529791	1.328657
O	1.731564	-1.508526	-0.445982
O	1.217352	-1.354182	-2.622804
O	0.832412	3.610568	-0.292610
N	4.873450	-2.277384	0.276643
C	-0.547824	-3.570161	-0.302223
C	-0.958303	-2.228096	0.228832
C	-0.355139	-2.340029	-1.162189
C	0.620682	-4.266246	0.353701
C	-1.600089	-4.541821	-0.785093
C	-2.359054	-1.812066	0.356191
C	0.931040	-1.699669	-1.510915
C	-2.835508	-0.986278	1.279859
C	2.939977	-0.776137	-0.633501
C	2.817384	0.554620	0.070097
C	4.023961	-1.613017	-0.118108
C	1.908118	1.464362	-0.460748
C	3.531870	0.865511	1.215610
C	1.695859	2.675667	0.179029
C	3.333035	2.095812	1.828420
C	2.414529	2.997667	1.325780
C	-0.305697	3.220111	-0.947213
C	-0.601777	3.844636	-2.148068
C	-1.170189	2.276795	-0.405277
C	-1.778095	3.526084	-2.810435
C	-2.338681	1.962685	-1.081356
C	-2.647137	2.582961	-2.284082
H	-0.292588	-1.818620	0.978610
H	-1.049526	-2.259335	-1.990833
H	1.336631	-3.583616	0.802574
H	1.154719	-4.887752	-0.366888
H	0.253742	-4.921975	1.144715
H	-2.047191	-5.071203	0.057626
H	-1.149470	-5.285061	-1.443838
H	-2.404994	-4.066333	-1.344554
H	-3.073808	-2.187367	-0.365595
H	3.118238	-0.619289	-1.701875
H	1.370177	1.231680	-1.372305
H	4.241736	0.164809	1.634515
H	3.892008	2.345780	2.719990
H	2.247181	3.950724	1.809742
H	0.082309	4.579221	-2.551867
H	-0.943662	1.800010	0.539998
H	-2.010792	4.016733	-3.746205
H	-3.018877	1.238309	-0.653616
H	-3.563202	2.336978	-2.803688

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	1.718978
Cl2	C14	1.720248
O3	C15	1.425419
O3	C13	1.345904
O4	C13	1.199013
O5	C20	1.357212
O5	C23	1.369764
N6	C17	1.148409
C7	C8	1.500550
C7	C9	1.513239
C7	C11	1.511472
C7	C10	1.510025
C8	H29	1.083058
C8	C12	1.466767
C8	C9	1.520288
C9	H30	1.084129
C9	C13	1.478488
C10	H32	1.091198
C10	H31	1.086303
C10	H33	1.091022
C11	H35	1.090600
C11	H36	1.089476
C11	H34	1.091018
C12	H37	1.082912
C12	C14	1.327440
C15	H38	1.094441
C15	C17	1.463222
C15	C16	1.510296
C16	C18	1.391471
C16	C19	1.385404
C18	C20	1.386228
C18	H39	1.083724
C19	H40	1.081838
C19	C21	1.388781
C20	C22	1.391118
C21	H41	1.081588
C21	C22	1.381898
C22	H42	1.081916
C23	C25	1.389563
C23	C24	1.385550
C24	C26	1.387058
C24	H43	1.081962
C25	C27	1.386045
C25	H44	1.082674
C26	H45	1.081920
C26	C28	1.386276
C27	H46	1.081827
C27	C28	1.387962
C28	H47	1.081514

Total SCF energy

	Value	Units
Total Energy	-2050.65890453	Eh
Nuclear Repulsion	2918.45010709	Eh
Electronic Energy	-4969.10901162	Eh
One Electron Energy	-8611.76306994	Eh
Two Electron Energy	3642.65405832	Eh
Potential Energy	-4095.18638346	Eh
Kinetic Energy	2044.52747893	Eh
Virial Ratio	2.00299895
Dispersion correction	-0.027952467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54546	-8.71121	-1.16575
y	-10.78895	10.68843	-0.10052
z	-12.71379	12.65488	-0.05892
μ [Debye]			2.97787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65890453	Eh
Final Single Point Energy	-2050.686857
Nuclear Repulsion	2918.45010709	Eh
Dispersion correction	-0.027952467	Eh

Report data

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