Cyphenothrin_RR_CONF356_gas

Title:	Cyphenothrin_RR_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420742
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF356_gas
O	-1.273749	2.171682	0.141772
O	0.482732	1.308442	-0.938489
O	-1.575186	-3.404847	-1.495780
N	-4.531696	2.316066	-0.389267
C	1.975760	2.405355	1.624739
C	2.249227	3.275505	0.435937
C	0.818855	2.933027	0.791559
C	2.363100	0.948440	1.552131
C	2.107591	2.983112	3.013690
C	2.706440	4.674182	0.552762
C	0.047119	2.048422	-0.099812
C	3.755182	5.222767	-0.064220
C	4.682292	4.488512	-0.984193
C	4.088608	6.671818	0.130502
C	-2.124734	1.322829	-0.613736
C	-2.091732	-0.103922	-0.119410
C	-3.468598	1.890306	-0.475605
C	-1.817572	-1.129424	-1.007383
C	-2.320919	-0.379211	1.223238
C	-1.792575	-2.443476	-0.559373
C	-2.279074	-1.691390	1.661528
C	-2.019797	-2.730688	0.780229
C	-0.914726	-4.550638	-1.147063
C	-1.494921	-5.763485	-1.483231
C	0.326369	-4.506838	-0.524434
C	-0.822855	-6.942956	-1.197531
C	0.982877	-5.692596	-0.236817
C	0.413379	-6.913621	-0.570653
H	2.615238	2.731409	-0.427797
H	0.231189	3.712431	1.264319
H	1.701683	0.337051	2.169480
H	2.337414	0.551620	0.540248
H	3.378505	0.822610	1.932234
H	3.150973	2.967054	3.332976
H	1.761438	4.013295	3.082375
H	1.530464	2.394801	3.728756
H	2.115973	5.316619	1.199473
H	5.711388	4.560201	-0.624538
H	4.448067	3.432239	-1.091255
H	4.671888	4.934872	-1.981425
H	4.072485	7.208322	-0.821525
H	3.391497	7.168087	0.804495
H	5.095089	6.792966	0.538609
H	-1.856039	1.351475	-1.675043
H	-1.613054	-0.920942	-2.049832
H	-2.536845	0.420338	1.920021
H	-2.462306	-1.916113	2.703653
H	-2.002382	-3.752757	1.135127
H	-2.460689	-5.777426	-1.970899
H	0.777764	-3.555138	-0.274163
H	-1.274424	-7.889675	-1.462872
H	1.950922	-5.659772	0.245243
H	0.932480	-7.835557	-0.346665

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	C11	1.348424
O1	C15	1.419690
O2	C11	1.200295
O3	C23	1.367716
O3	C20	1.359540
N4	C17	1.148435
C5	C6	1.498398
C5	C8	1.509273
C5	C9	1.510089
C5	C7	1.520216
C6	C10	1.476140
C6	H29	1.084454
C6	C7	1.513183
C7	H30	1.084585
C7	C11	1.473989
C8	H33	1.091494
C8	H31	1.091966
C8	H32	1.087213
C9	H34	1.091260
C9	H36	1.091103
C9	H35	1.088952
C10	H37	1.086099
C10	C12	1.334718
C12	C14	1.499613
C12	C13	1.498337
C13	H40	1.092619
C13	H38	1.092488
C13	H39	1.087215
C14	H42	1.089272
C14	H43	1.092809
C14	H41	1.092910
C15	C16	1.510320
C15	H44	1.095167
C15	C17	1.465292
C16	C18	1.383949
C16	C19	1.389609
C18	H45	1.082586
C18	C20	1.388550
C19	H46	1.082317
C19	C21	1.384075
C20	C22	1.388760
C21	H47	1.081711
C21	C22	1.387102
C22	H48	1.082073
C23	C24	1.385869
C23	C25	1.389209
C24	H49	1.081999
C24	C26	1.387245
C25	H50	1.082648
C25	C27	1.385550
C26	C28	1.386402
C26	H51	1.081941
C27	H52	1.081929
C27	C28	1.388048
C28	H53	1.081482

Total SCF energy

	Value	Units
Total Energy	-1210.08324968	Eh
Nuclear Repulsion	2419.18498920	Eh
Electronic Energy	-3629.26823888	Eh
One Electron Energy	-6449.28047346	Eh
Two Electron Energy	2820.01223457	Eh
Potential Energy	-2414.85711656	Eh
Kinetic Energy	1204.77386687	Eh
Virial Ratio	2.00440695
Dispersion correction	-0.024603826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.45917	-31.70653	1.75264
y	19.63679	-20.23971	-0.60292
z	10.97211	-10.19708	0.77503
μ [Debye]			5.10638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08324968	Eh
Final Single Point Energy	-1210.10785351
Nuclear Repulsion	2419.1849892	Eh
Dispersion correction	-0.024603826	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License