Cyphenothrin_RS_CONF218_water

Title:	Cyphenothrin_RS_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459048
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF218_water
O	-1.123071	2.503053	-1.799370
O	-1.175844	-1.361983	1.560583
O	-2.204251	-1.607492	-0.399364
O	3.150000	0.033923	-0.909457
N	-1.918656	-4.646052	1.138540
C	-2.397721	1.541593	0.115299
C	-2.192322	1.511081	1.608402
C	-2.736713	0.299198	0.910193
C	-1.265193	1.453443	-0.847485
C	-1.449807	1.188163	-2.274051
C	-0.809088	1.565830	2.211374
C	-3.205965	2.278582	2.424943
C	-2.018577	-0.960704	0.600565
C	-0.351896	0.482087	-3.022386
C	-2.818911	1.025793	-2.874991
C	-0.397215	-2.524847	1.302210
C	0.562732	-2.355614	0.143097
C	-1.263656	-3.701319	1.174790
C	1.391811	-1.237077	0.171267
C	0.657392	-3.274112	-0.888920
C	2.309544	-1.039804	-0.849504
C	1.594697	-3.070822	-1.895700
C	2.417136	-1.960663	-1.888088
C	3.005337	1.048994	0.015550
C	3.616621	0.943008	1.255131
C	2.274779	2.174332	-0.330787
C	3.484177	1.983155	2.164446
C	2.153647	3.210535	0.585316
C	2.752106	3.115976	1.834091
H	-3.252541	2.108252	-0.237087
H	-3.799452	0.104098	1.028487
H	-0.318364	1.120507	-0.421148
H	-0.041051	1.054033	1.636948
H	-0.499472	2.607883	2.307326
H	-0.813531	1.132757	3.212585
H	-4.201929	2.234262	1.982666
H	-2.921821	3.329201	2.501867
H	-3.273291	1.876035	3.437088
H	-0.525121	-0.595136	-3.006354
H	0.626762	0.670264	-2.581955
H	-0.322213	0.797103	-4.067166
H	-2.824099	1.373405	-3.909476
H	-3.590149	1.571293	-2.334208
H	-3.096224	-0.028804	-2.882740
H	0.177761	-2.669008	2.220552
H	1.321084	-0.536814	0.992734
H	0.019433	-4.146807	-0.924216
H	1.674704	-3.785775	-2.703406
H	3.137134	-1.800809	-2.680502
H	4.187270	0.058052	1.507061
H	1.807894	2.243283	-1.304831
H	3.957067	1.905534	3.134398
H	1.583291	4.090960	0.320583
H	2.651829	3.923747	2.546762

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.435623
O1	C9	1.424066
O2	C16	1.423121
O2	C13	1.338977
O3	C13	1.205267
O4	C21	1.364863
O4	C24	1.380918
N5	C18	1.150156
C6	C7	1.507473
C6	C9	1.489075
C6	H30	1.084433
C6	C8	1.513379
C7	C11	1.509937
C7	C12	1.511049
C7	C8	1.500839
C8	H31	1.086955
C8	C13	1.482883
C9	C10	1.462719
C9	H32	1.090456
C10	C14	1.504645
C10	C15	1.503974
C11	H34	1.091303
C11	H35	1.090869
C11	H33	1.087098
C12	H37	1.091080
C12	H36	1.090650
C12	H38	1.091336
C14	H41	1.091642
C14	H39	1.091180
C14	H40	1.089569
C15	H44	1.090476
C15	H43	1.088496
C15	H42	1.091339
C16	C18	1.466643
C16	C17	1.514490
C16	H45	1.093038
C17	C20	1.384795
C17	C19	1.392584
C19	C21	1.386767
C19	H46	1.081748
C20	C22	1.390494
C20	H47	1.081589
C21	C23	1.392198
C22	C23	1.381636
C22	H48	1.081641
C23	H49	1.082530
C24	C25	1.386168
C24	C26	1.385659
C25	C27	1.387912
C25	H50	1.082708
C26	C28	1.388393
C26	H51	1.082357
C27	C29	1.388649
C27	H52	1.081877
C28	H53	1.081914
C28	C29	1.387996
C29	H54	1.081873

Solvation input


CPCM Dielectric	-0.04490536Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1285.31273422	Eh
Nuclear Repulsion	2913.89388437	Eh
Electronic Energy	-4199.20661860	Eh
One Electron Energy	-7541.60708900	Eh
Two Electron Energy	3342.40047040	Eh
Potential Energy	-2564.98551513	Eh
Kinetic Energy	1279.67278091	Eh
Virial Ratio	2.00440734
Dispersion correction	-0.036818113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26412	9.20958	0.94547
y	17.98247	-16.65182	1.33064
z	-0.87066	2.37658	1.50592
μ [Debye]			5.64503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31273422	Eh
Final Single Point Energy	-1285.34955234
CPCM Dielectric	-0.04490536	Eh
Nuclear Repulsion	2913.89388437	Eh
Dispersion correction	-0.036818113	Eh

Report data

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