Cypermethrin_CONF55_gas

Title:	Cypermethrin_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456721
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_CONF55_gas
Cl	-4.441064	-3.124126	-0.273411
Cl	-3.690643	-5.869011	0.202551
O	1.847324	-1.320136	-0.402783
O	-0.068658	-0.196037	-0.675362
O	1.995024	4.414522	0.220429
N	4.740381	-1.377949	-2.002889
C	-0.854480	-1.879668	1.866294
C	-1.513666	-2.451355	0.644131
C	-0.022720	-2.200121	0.638261
C	-1.166861	-0.449439	2.233568
C	-0.621572	-2.759393	3.071506
C	-1.999676	-3.838367	0.600690
C	0.531108	-1.126423	-0.211459
C	-3.214992	-4.217953	0.225245
C	2.545125	-0.290331	-1.096188
C	2.843873	0.873611	-0.182751
C	3.772743	-0.913329	-1.594776
C	2.265412	2.105723	-0.445409
C	3.655624	0.693226	0.929744
C	2.497703	3.169961	0.418532
C	3.888035	1.764013	1.776793
C	3.309454	2.998261	1.532155
C	0.855053	4.601472	-0.512469
C	-0.303350	3.876096	-0.264576
C	0.876698	5.591223	-1.482669
C	-1.442215	4.147495	-1.006086
C	-0.273813	5.861033	-2.208065
C	-1.434307	5.138341	-1.977420
H	-2.091980	-1.736794	0.069027
H	0.621243	-3.067380	0.734672
H	-1.399715	0.170420	1.371650
H	-0.326615	0.006880	2.760254
H	-2.028512	-0.426406	2.902115
H	-1.528587	-2.828911	3.673686
H	0.164745	-2.338473	3.699361
H	-0.320557	-3.773356	2.811592
H	-1.319380	-4.628073	0.895155
H	1.967886	0.051881	-1.960938
H	1.628564	2.227174	-1.312008
H	4.110903	-0.268220	1.129817
H	4.523867	1.637796	2.642711
H	3.485688	3.835034	2.195062
H	-0.318187	3.103468	0.493592
H	1.788668	6.146424	-1.658344
H	-2.343145	3.579017	-0.818385
H	-0.257097	6.636129	-2.962673
H	-2.328047	5.346075	-2.549655

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	1.717081
Cl2	C14	1.718357
O3	C13	1.344081
O3	C15	1.424161
O4	C13	1.200226
O5	C20	1.356784
O5	C23	1.368073
N6	C17	1.148369
C7	C10	1.509313
C7	C8	1.501677
C7	C11	1.510198
C7	C9	1.517425
C8	H29	1.084338
C8	C12	1.470338
C8	C9	1.511977
C9	C13	1.477016
C9	H30	1.084491
C10	H32	1.091622
C10	H31	1.086899
C10	H33	1.090838
C11	H36	1.089168
C11	H34	1.090931
C11	H35	1.090720
C12	C14	1.327418
C12	H37	1.083119
C15	C16	1.509430
C15	C17	1.464159
C15	H38	1.094581
C16	C18	1.386256
C16	C19	1.388929
C18	H39	1.082275
C18	C20	1.390308
C19	H40	1.082445
C19	C21	1.384952
C20	C22	1.388732
C21	H41	1.081678
C21	C22	1.384909
C22	H42	1.081986
C23	C25	1.386133
C23	C24	1.389071
C24	H43	1.082586
C24	C26	1.385824
C25	H44	1.082035
C25	C27	1.386605
C26	H45	1.081699
C26	C28	1.387562
C27	C28	1.386444
C27	H46	1.081890
C28	H47	1.081378

Total SCF energy

	Value	Units
Total Energy	-2050.66126012	Eh
Nuclear Repulsion	2737.58249876	Eh
Electronic Energy	-4788.24375888	Eh
One Electron Energy	-8250.26345084	Eh
Two Electron Energy	3462.01969196	Eh
Potential Energy	-4095.19530416	Eh
Kinetic Energy	2044.53404404	Eh
Virial Ratio	2.00299688
Dispersion correction	-0.024212151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30199	-14.99134	-0.68935
y	26.00705	-25.44548	0.56157
z	13.11707	-11.94158	1.17549
μ [Debye]			3.74632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66126012	Eh
Final Single Point Energy	-2050.68547227
Nuclear Repulsion	2737.58249876	Eh
Dispersion correction	-0.024212151	Eh

Report data

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