Cyphenothrin_RR_CONF166_gas

Title:	Cyphenothrin_RR_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420808
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_CONF166_gas
O	-1.436020	1.925716	1.011811
O	-0.651264	2.219273	-1.062498
O	-1.138762	-3.057396	0.639681
N	-4.437127	1.660910	2.394906
C	2.014675	1.470442	0.507187
C	2.020558	2.901787	0.058261
C	0.830648	2.377085	0.815684
C	1.893072	0.382355	-0.531286
C	2.864738	1.075710	1.689892
C	2.891268	3.925200	0.684915
C	-0.454464	2.185512	0.119891
C	4.002776	4.427537	0.145498
C	4.548937	3.999069	-1.182229
C	4.797927	5.484946	0.849401
C	-2.682411	1.540667	0.462369
C	-2.648034	0.142657	-0.114352
C	-3.648178	1.614854	1.561369
C	-1.899164	-0.844653	0.510164
C	-3.367454	-0.146200	-1.262187
C	-1.868256	-2.121471	-0.027056
C	-3.345241	-1.432707	-1.779000
C	-2.598440	-2.426473	-1.170498
C	-0.369340	-3.943504	-0.058488
C	-0.289353	-5.236814	0.436938
C	0.353486	-3.573795	-1.186749
C	0.519352	-6.164420	-0.200326
C	1.151602	-4.515421	-1.818472
C	1.239025	-5.811630	-1.332428
H	1.833390	3.034309	-1.003116
H	0.737147	2.664135	1.857961
H	2.888619	0.082934	-0.864013
H	1.408326	-0.503923	-0.115511
H	1.330909	0.693674	-1.409068
H	2.479994	0.166050	2.153760
H	3.890084	0.880522	1.371083
H	2.905641	1.849736	2.455058
H	2.584642	4.297831	1.658066
H	5.572709	3.632637	-1.073957
H	3.966677	3.209206	-1.651929
H	4.594546	4.842511	-1.875592
H	5.826242	5.156970	1.020046
H	4.857366	6.395754	0.248276
H	4.365372	5.749424	1.813423
H	-3.001004	2.245503	-0.313480
H	-1.331236	-0.637415	1.408534
H	-3.938332	0.628463	-1.757634
H	-3.911618	-1.664011	-2.670872
H	-2.581910	-3.427392	-1.581610
H	-0.856411	-5.505593	1.318391
H	0.298619	-2.562712	-1.570453
H	0.579061	-7.172125	0.188899
H	1.713712	-4.227038	-2.696949
H	1.864668	-6.539597	-1.830566

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	1.415500
O1	C11	1.351469
O2	C11	1.199130
O3	C23	1.365517
O3	C20	1.361123
N4	C17	1.148628
C5	C7	1.522856
C5	C6	1.500106
C5	C8	1.509022
C5	C9	1.509043
C6	C7	1.504954
C6	H29	1.085871
C6	C10	1.482635
C7	H30	1.085118
C7	C11	1.473886
C8	H32	1.092399
C8	H31	1.091547
C8	H33	1.087864
C9	H36	1.089159
C9	H35	1.091362
C9	H34	1.091184
C10	H37	1.086230
C10	C12	1.333703
C12	C13	1.498244
C12	C14	1.498619
C13	H40	1.092807
C13	H38	1.092751
C13	H39	1.087901
C14	H42	1.092911
C14	H43	1.089216
C14	H41	1.092758
C15	C17	1.464927
C15	C16	1.512687
C15	H44	1.095553
C16	C18	1.387663
C16	C19	1.385110
C18	H45	1.082847
C18	C20	1.385577
C19	H46	1.082346
C19	C21	1.386611
C20	C22	1.390559
C21	H47	1.081536
C21	C22	1.384037
C22	H48	1.082185
C23	C24	1.387262
C23	C25	1.390013
C24	C26	1.385843
C24	H49	1.082015
C25	H50	1.082833
C25	C27	1.386623
C26	H51	1.081911
C26	C28	1.387099
C27	H52	1.082060
C27	C28	1.387097
C28	H53	1.081437

Total SCF energy

	Value	Units
Total Energy	-1210.08187919	Eh
Nuclear Repulsion	2483.15714596	Eh
Electronic Energy	-3693.23902516	Eh
One Electron Energy	-6577.07400530	Eh
Two Electron Energy	2883.83498015	Eh
Potential Energy	-2414.85406080	Eh
Kinetic Energy	1204.77218161	Eh
Virial Ratio	2.00440722
Dispersion correction	-0.026729576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.89039	-34.25035	1.64005
y	12.63505	-13.12218	-0.48713
z	-4.85296	3.78098	-1.07198
μ [Debye]			5.13178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08187919	Eh
Final Single Point Energy	-1210.10860877
Nuclear Repulsion	2483.15714596	Eh
Dispersion correction	-0.026729576	Eh

Report data

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