Cypermethrin_CONF375_gas

Title:	Cypermethrin_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456696
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_CONF375_gas
Cl	-2.250844	-1.367839	1.565582
Cl	-4.813514	-2.471914	0.824659
O	1.289790	-0.898351	-0.258503
O	1.693555	-2.821693	0.807585
O	1.407805	4.116768	-1.531330
N	1.650718	0.369429	2.843724
C	-0.318212	-4.015131	-1.286284
C	-1.024665	-3.721320	-0.007084
C	-0.193791	-2.637164	-0.656173
C	0.839169	-4.982502	-1.273854
C	-1.122725	-4.060741	-2.564171
C	-2.494673	-3.574123	0.068644
C	1.019055	-2.181809	0.048959
C	-3.103331	-2.600653	0.733383
C	2.380302	-0.293679	0.419063
C	2.791023	0.941446	-0.340057
C	1.969916	0.058573	1.784912
C	1.862582	1.951858	-0.563029
C	4.091941	1.062709	-0.799747
C	2.252401	3.095442	-1.243971
C	4.467663	2.208282	-1.488838
C	3.558545	3.224589	-1.709193
C	0.302117	4.346482	-0.757104
C	-0.912983	4.503716	-1.404175
C	0.394797	4.481951	0.621911
C	-2.045804	4.805334	-0.662712
C	-0.747322	4.769951	1.352010
C	-1.969355	4.934224	0.715443
H	-0.568039	-4.153200	0.880615
H	-0.739484	-1.849331	-1.161829
H	0.469240	-5.994979	-1.444429
H	1.384184	-4.981446	-0.333708
H	1.545303	-4.751695	-2.073259
H	-1.553323	-5.053064	-2.711676
H	-0.486025	-3.847575	-3.423690
H	-1.940138	-3.339257	-2.571305
H	-3.116831	-4.317826	-0.415536
H	3.224388	-0.985224	0.493681
H	0.846642	1.846032	-0.202890
H	4.811458	0.273774	-0.622186
H	5.482040	2.312030	-1.849557
H	3.846353	4.122937	-2.239111
H	-0.963702	4.398221	-2.479823
H	1.346978	4.364930	1.123502
H	-2.993737	4.933232	-1.168086
H	-0.676567	4.870663	2.426685
H	-2.855702	5.163086	1.291248

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	1.714386
Cl2	C14	1.717449
O3	C13	1.347255
O3	C15	1.419134
O4	C13	1.199965
O5	C20	1.356106
O5	C23	1.369212
N6	C17	1.148739
C7	C9	1.520300
C7	C11	1.510734
C7	C8	1.490555
C7	C10	1.508473
C8	C9	1.512304
C8	C12	1.479299
C8	H29	1.087675
C9	H30	1.083582
C9	C13	1.474976
C10	H32	1.086700
C10	H31	1.091354
C10	H33	1.091304
C11	H35	1.090688
C11	H36	1.090300
C11	H34	1.091731
C12	C14	1.326645
C12	H37	1.083792
C15	C17	1.469027
C15	H38	1.093747
C15	C16	1.506814
C16	C18	1.390198
C16	C19	1.385066
C18	C20	1.386876
C18	H39	1.083067
C19	C21	1.388651
C19	H40	1.082428
C20	C22	1.392524
C21	H41	1.081593
C21	C22	1.381279
C22	H42	1.081978
C23	C25	1.388749
C23	C24	1.385601
C24	C26	1.387092
C24	H43	1.081998
C25	H44	1.082560
C25	C27	1.385794
C26	C28	1.386279
C26	H45	1.081821
C27	C28	1.387648
C27	H46	1.081700
C28	H47	1.081453

Total SCF energy

	Value	Units
Total Energy	-2050.65964985	Eh
Nuclear Repulsion	2786.85457917	Eh
Electronic Energy	-4837.51422902	Eh
One Electron Energy	-8349.50404957	Eh
Two Electron Energy	3511.98982055	Eh
Potential Energy	-4095.19729835	Eh
Kinetic Energy	2044.53764850	Eh
Virial Ratio	2.00299432
Dispersion correction	-0.024072702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39628	-16.31812	0.07816
y	-1.98944	1.62280	-0.36663
z	-18.08569	16.30088	-1.78481
μ [Debye]			4.63561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65964985	Eh
Final Single Point Energy	-2050.68372255
Nuclear Repulsion	2786.85457917	Eh
Dispersion correction	-0.024072702	Eh

Report data

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