Cyphenothrin_RR_CONF52_gas

Title:	Cyphenothrin_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458499
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF52_gas
O	-1.145947	1.238543	0.771847
O	-0.195746	2.068048	-1.086733
O	-1.632638	-3.630603	-0.236195
N	-4.010791	2.684902	1.617717
C	2.354197	0.821695	0.316255
C	2.382643	2.316786	0.399564
C	1.139311	1.572360	0.840222
C	2.318018	0.180176	-1.049056
C	3.103383	-0.008836	1.330594
C	3.166488	3.057269	1.404617
C	-0.093554	1.679647	0.043275
C	3.849739	4.188118	1.213479
C	3.956911	4.917711	-0.090899
C	4.584673	4.838297	2.347950
C	-2.419521	1.206486	0.162583
C	-2.923081	-0.218874	0.032925
C	-3.309474	2.030171	0.986459
C	-2.014073	-1.264053	-0.041665
C	-4.285274	-0.471544	-0.068267
C	-2.475571	-2.562413	-0.218729
C	-4.730823	-1.772578	-0.239211
C	-3.833783	-2.823755	-0.320066
C	-0.412087	-3.535010	-0.841107
C	0.679604	-4.060421	-0.166016
C	-0.262994	-2.995442	-2.113103
C	1.925934	-4.059192	-0.774515
C	0.989505	-2.995065	-2.706811
C	2.087096	-3.526893	-2.044752
H	2.267536	2.807380	-0.560289
H	0.972973	1.486722	1.908152
H	3.337551	-0.012043	-1.387989
H	1.801826	-0.781489	-1.018045
H	1.833265	0.799927	-1.799737
H	2.695015	-1.020306	1.364729
H	4.156935	-0.083377	1.056062
H	3.054744	0.398679	2.339250
H	3.170514	2.638958	2.406725
H	3.559484	5.931017	0.001980
H	5.003656	5.022246	-0.385564
H	3.433592	4.434671	-0.911923
H	5.650965	4.929039	2.126496
H	4.216275	5.852345	2.522418
H	4.482096	4.281680	3.278584
H	-2.371190	1.662517	-0.832996
H	-0.951544	-1.087044	0.056455
H	-5.003005	0.335823	0.000442
H	-5.791908	-1.969671	-0.310326
H	-4.175939	-3.841802	-0.449567
H	0.543651	-4.478440	0.822726
H	-1.116851	-2.588570	-2.639714
H	2.774647	-4.476380	-0.248854
H	1.104551	-2.578393	-3.698608
H	3.060199	-3.525651	-2.516487

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	C15	1.412169
O1	C11	1.353854
O2	C11	1.199257
O3	C20	1.360835
O3	C23	1.365577
N4	C17	1.148479
C5	C7	1.521180
C5	C6	1.497680
C5	C9	1.509949
C5	C8	1.508950
C6	C7	1.514670
C6	C10	1.474062
C6	H29	1.084089
C7	H30	1.084194
C7	C11	1.471934
C8	H31	1.091454
C8	H32	1.091886
C8	H33	1.087474
C9	H36	1.088954
C9	H35	1.091282
C9	H34	1.091330
C10	H37	1.085919
C10	C12	1.334985
C12	C13	1.498397
C12	C14	1.499962
C13	H39	1.092442
C13	H40	1.086863
C13	H38	1.092412
C14	H43	1.089231
C14	H41	1.092820
C14	H42	1.092909
C15	C17	1.466030
C15	H44	1.096119
C15	C16	1.517246
C16	C18	1.387176
C16	C19	1.389119
C18	H45	1.081632
C18	C20	1.389270
C19	H46	1.082451
C19	C21	1.385794
C20	C22	1.386834
C21	C22	1.384266
C21	H47	1.081575
C22	H48	1.081786
C23	C25	1.389725
C23	C24	1.386937
C24	H49	1.082051
C24	C26	1.386943
C25	C27	1.386089
C25	H50	1.082560
C26	H51	1.081979
C26	C28	1.386657
C27	H52	1.081902
C27	C28	1.387757
C28	H53	1.081418

Total SCF energy

	Value	Units
Total Energy	-1210.08304089	Eh
Nuclear Repulsion	2515.69422521	Eh
Electronic Energy	-3725.77726610	Eh
One Electron Energy	-6642.00525210	Eh
Two Electron Energy	2916.22798599	Eh
Potential Energy	-2414.84589576	Eh
Kinetic Energy	1204.76285487	Eh
Virial Ratio	2.00441596
Dispersion correction	-0.027259373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.08404	-33.62834	1.45571
y	12.97256	-13.88281	-0.91026
z	1.31795	-1.85464	-0.53670
μ [Debye]			4.57219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08304089	Eh
Final Single Point Energy	-1210.11030026
Nuclear Repulsion	2515.69422521	Eh
Dispersion correction	-0.027259373	Eh

Report data

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