Cyphenothrin_RR_CONF536_gas

Title:	Cyphenothrin_RR_CONF536_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420673
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_CONF536_gas
O	-0.840065	1.800068	0.672798
O	0.475430	1.872186	-1.140652
O	-0.183159	-3.153396	-1.522984
N	-4.139603	2.108509	0.741165
C	2.708023	2.166644	1.051679
C	2.443999	3.491618	0.421814
C	1.279453	2.688497	0.960795
C	3.163009	1.018886	0.183745
C	3.280126	2.122786	2.448546
C	2.852490	4.758473	1.082594
C	0.309016	2.089754	0.029868
C	2.121519	5.870482	1.170288
C	0.742993	6.006144	0.600502
C	2.648363	7.092185	1.860648
C	-1.854932	1.136918	-0.073563
C	-1.766904	-0.355981	0.130112
C	-3.130123	1.685487	0.393027
C	-1.061982	-1.114278	-0.793301
C	-2.333891	-0.960799	1.245288
C	-0.919617	-2.482342	-0.599026
C	-2.187242	-2.325188	1.426091
C	-1.481331	-3.094715	0.514629
C	-0.409468	-4.487132	-1.726973
C	0.662660	-5.357052	-1.611530
C	-1.666467	-4.954182	-2.089025
C	0.474268	-6.708141	-1.864850
C	-1.843447	-6.306931	-2.330431
C	-0.777177	-7.188520	-2.218300
H	2.507284	3.490630	-0.664188
H	0.853685	3.022386	1.899860
H	2.795705	1.086044	-0.837052
H	4.253735	1.006432	0.142202
H	2.838605	0.061714	0.596080
H	3.004425	1.190947	2.944523
H	4.370593	2.171180	2.418741
H	2.929850	2.947094	3.069288
H	3.852238	4.769542	1.508165
H	0.011369	6.195786	1.389958
H	0.694110	6.861619	-0.077264
H	0.420372	5.128459	0.046026
H	1.991559	7.391948	2.680976
H	3.645737	6.935282	2.269457
H	2.695506	7.941533	1.174890
H	-1.761759	1.373537	-1.137608
H	-0.611666	-0.650776	-1.661995
H	-2.893815	-0.377270	1.964509
H	-2.626412	-2.801990	2.291971
H	-1.372229	-4.159170	0.674627
H	1.635090	-4.973408	-1.332274
H	-2.496892	-4.266171	-2.185244
H	1.311863	-7.387425	-1.778366
H	-2.821396	-6.672050	-2.614762
H	-0.921369	-8.243008	-2.410296

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	1.423649
O1	C11	1.348208
O2	C11	1.202142
O3	C23	1.368093
O3	C20	1.358816
N4	C17	1.148563
C5	C8	1.509195
C5	C7	1.523615
C5	C9	1.510120
C5	C6	1.490636
C6	C10	1.486074
C6	H29	1.087845
C6	C7	1.513827
C7	H30	1.083791
C7	C11	1.472028
C8	H33	1.091529
C8	H31	1.086945
C8	H32	1.091588
C9	H36	1.089724
C9	H34	1.091022
C9	H35	1.091947
C10	C12	1.333631
C10	H37	1.086614
C12	C13	1.497796
C12	C14	1.498906
C13	H39	1.092517
C13	H38	1.092922
C13	H40	1.087133
C14	H43	1.092647
C14	H42	1.089265
C14	H41	1.092789
C15	C17	1.464495
C15	H44	1.094012
C15	C16	1.509298
C16	C18	1.387307
C16	C19	1.389567
C18	H45	1.082704
C18	C20	1.389104
C19	H46	1.082266
C19	C21	1.384107
C20	C22	1.389515
C21	H47	1.081646
C21	C22	1.386090
C22	H48	1.081927
C23	C25	1.388979
C23	C24	1.385477
C24	C26	1.387481
C24	H49	1.082029
C25	C27	1.385471
C25	H50	1.082692
C26	H51	1.081883
C26	C28	1.386292
C27	H52	1.081915
C27	C28	1.388058
C28	H53	1.081480

Total SCF energy

	Value	Units
Total Energy	-1210.08329046	Eh
Nuclear Repulsion	2423.87232434	Eh
Electronic Energy	-3633.95561480	Eh
One Electron Energy	-6458.74772770	Eh
Two Electron Energy	2824.79211289	Eh
Potential Energy	-2414.85361841	Eh
Kinetic Energy	1204.77032794	Eh
Virial Ratio	2.00440994
Dispersion correction	-0.025140351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.97111	-21.79273	1.17837
y	20.85535	-21.76092	-0.90557
z	10.23527	-9.84800	0.38727
μ [Debye]			3.90362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08329046	Eh
Final Single Point Energy	-1210.10843081
Nuclear Repulsion	2423.87232434	Eh
Dispersion correction	-0.025140351	Eh

Report data

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