Cypermethrin_CONF48_gas

Title:	Cypermethrin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456715
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_CONF48_gas
Cl	-4.382627	-3.158368	-0.423172
Cl	-3.608461	-5.897470	0.048724
O	1.928353	-1.267079	-0.397747
O	-0.000560	-0.200959	-0.787518
O	1.774457	4.412665	0.486736
N	4.930288	-1.162820	-1.795191
C	-0.851163	-1.872670	1.736146
C	-1.463819	-2.460032	0.496652
C	0.023087	-2.195801	0.537529
C	-1.184470	-0.440947	2.079572
C	-0.651264	-2.739652	2.955934
C	-1.935596	-3.852358	0.450288
C	0.596891	-1.113861	-0.287646
C	-3.146324	-4.242520	0.071412
C	2.636552	-0.191623	-1.007681
C	2.828040	0.943761	-0.031230
C	3.917994	-0.752188	-1.440580
C	2.196673	2.155402	-0.265827
C	3.590986	0.751211	1.113694
C	2.327948	3.185618	0.658828
C	3.719949	1.787550	2.022998
C	3.087864	3.000609	1.805930
C	0.636617	4.568986	-0.256115
C	0.618611	5.598362	-1.184269
C	-0.485430	3.774892	-0.056283
C	-0.535537	5.839230	-1.913896
C	-1.628286	4.019415	-0.800931
C	-1.660500	5.050045	-1.729373
H	-2.030854	-1.756111	-0.102402
H	0.672873	-3.055050	0.663019
H	-2.055378	-0.418860	2.736219
H	-1.414146	0.163356	1.205571
H	-0.356548	0.033201	2.610459
H	0.115529	-2.310523	3.602202
H	-0.341216	-3.755436	2.714367
H	-1.575308	-2.805382	3.532238
H	-1.248546	-4.635887	0.745481
H	2.108287	0.163313	-1.898089
H	1.597872	2.287790	-1.157693
H	4.088146	-0.193774	1.291597
H	4.316323	1.650839	2.914952
H	3.183875	3.811571	2.515752
H	1.502173	6.207292	-1.323421
H	-0.469246	2.971294	0.668948
H	-0.549856	6.645628	-2.635032
H	-2.500900	3.398391	-0.649236
H	-2.557226	5.236913	-2.304147

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	1.717103
Cl2	C14	1.718413
O3	C13	1.344764
O3	C15	1.424841
O4	C13	1.200087
O5	C20	1.357060
O5	C23	1.367824
N6	C17	1.148524
C7	C10	1.509591
C7	C8	1.502227
C7	C11	1.509801
C7	C9	1.518357
C8	H29	1.084389
C8	C12	1.470814
C8	C9	1.510754
C9	C13	1.476739
C9	H30	1.084564
C10	H32	1.087111
C10	H31	1.090942
C10	H33	1.091839
C11	H35	1.089175
C11	H36	1.091011
C11	H34	1.090773
C12	C14	1.327266
C12	H37	1.083095
C15	C16	1.509709
C15	C17	1.464148
C15	H38	1.094472
C16	C18	1.386266
C16	C19	1.389249
C18	H39	1.082365
C18	C20	1.390527
C19	H40	1.082504
C19	C21	1.384725
C20	C22	1.388360
C21	H41	1.081635
C21	C22	1.384977
C22	H42	1.082000
C23	C24	1.386149
C23	C25	1.389067
C24	H43	1.082054
C24	C26	1.386517
C25	H44	1.082586
C25	C27	1.385789
C26	H45	1.081906
C26	C28	1.386508
C27	H46	1.081729
C27	C28	1.387530
C28	H47	1.081389

Total SCF energy

	Value	Units
Total Energy	-2050.66105715	Eh
Nuclear Repulsion	2747.90412172	Eh
Electronic Energy	-4798.56517887	Eh
One Electron Energy	-8270.87298951	Eh
Two Electron Energy	3472.30781064	Eh
Potential Energy	-4095.19204358	Eh
Kinetic Energy	2044.53098642	Eh
Virial Ratio	2.00299828
Dispersion correction	-0.024623103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.16555	-13.93047	-0.76492
y	25.95415	-25.45488	0.49927
z	13.75921	-12.60558	1.15363
μ [Debye]			3.74018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66105715	Eh
Final Single Point Energy	-2050.68568026
Nuclear Repulsion	2747.90412172	Eh
Dispersion correction	-0.024623103	Eh

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