Cyphenothrin_RR_CONF27_gas

Title:	Cyphenothrin_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420772
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_CONF27_gas
O	-1.094863	1.603481	-0.256679
O	-0.883417	3.074465	-1.926768
O	-1.115896	-3.395552	-0.171977
N	-4.077620	3.079617	0.266389
C	1.433491	3.065140	0.840402
C	1.695423	1.670632	0.379993
C	1.002593	2.642479	-0.555105
C	0.408488	3.304880	1.923043
C	2.579168	4.047538	0.881484
C	3.059614	1.174996	0.064150
C	-0.398240	2.499133	-0.994240
C	3.348921	0.306010	-0.905789
C	2.321924	-0.269607	-1.830505
C	4.749119	-0.175723	-1.130525
C	-2.411454	1.296329	-0.674054
C	-2.730091	-0.107714	-0.205639
C	-3.342737	2.298701	-0.145154
C	-1.760581	-1.087521	-0.388438
C	-3.960253	-0.441347	0.340879
C	-2.017197	-2.391756	0.005545
C	-4.213768	-1.756528	0.704634
C	-3.247628	-2.733863	0.550854
C	0.212485	-3.211134	0.078302
C	0.690075	-2.343142	1.054182
C	1.093061	-3.993308	-0.657123
C	2.055678	-2.262027	1.281141
C	2.454069	-3.913372	-0.406617
C	2.943078	-3.045934	0.559379
H	1.036521	0.923522	0.815851
H	1.612635	3.053011	-1.351707
H	-0.067174	4.279717	1.803975
H	-0.374746	2.550866	1.944808
H	0.897491	3.295539	2.898814
H	2.210055	5.070185	0.791742
H	3.115807	3.971642	1.829478
H	3.298939	3.882902	0.079797
H	3.865699	1.524390	0.703242
H	2.606591	-0.116424	-2.874208
H	2.239211	-1.349049	-1.680715
H	1.333744	0.161391	-1.687293
H	5.093828	0.076383	-2.136437
H	5.452006	0.252977	-0.417119
H	4.801936	-1.264052	-1.048047
H	-2.479602	1.343494	-1.766798
H	-0.802973	-0.839750	-0.828457
H	-4.721587	0.312080	0.492784
H	-5.173125	-2.016933	1.130682
H	-3.435757	-3.757297	0.846646
H	0.009479	-1.740803	1.641682
H	0.705457	-4.666274	-1.410584
H	2.425857	-1.579797	2.034294
H	3.134989	-4.531563	-0.976899
H	4.005572	-2.981238	0.750369

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	1.353319
O1	C15	1.414905
O2	C11	1.198337
O3	C20	1.360685
O3	C23	1.364275
N4	C17	1.148586
C5	C7	1.520446
C5	C9	1.509758
C5	C6	1.491723
C5	C8	1.510039
C6	C7	1.516215
C6	C10	1.485405
C6	H29	1.087335
C7	H30	1.084095
C7	C11	1.475032
C8	H31	1.091210
C8	H33	1.091485
C8	H32	1.087413
C9	H34	1.090919
C9	H35	1.091986
C9	H36	1.089898
C10	H37	1.086411
C10	C12	1.334023
C12	C14	1.497707
C12	C13	1.497050
C13	H40	1.087552
C13	H38	1.092619
C13	H39	1.092920
C14	H41	1.092813
C14	H43	1.092727
C14	H42	1.089395
C15	C16	1.514027
C15	H44	1.095882
C15	C17	1.466892
C16	C19	1.386828
C16	C18	1.390463
C18	H45	1.082599
C18	C20	1.386399
C19	C21	1.387908
C19	H46	1.081830
C20	C22	1.388654
C21	C22	1.382844
C21	H47	1.081524
C22	H48	1.081805
C23	C24	1.390627
C23	C25	1.388546
C24	H49	1.082210
C24	C26	1.386709
C25	C27	1.386177
C25	H50	1.082046
C26	H51	1.081531
C26	C28	1.386697
C27	H52	1.082143
C27	C28	1.387345
C28	H53	1.081460

Total SCF energy

	Value	Units
Total Energy	-1210.07930440	Eh
Nuclear Repulsion	2620.00139471	Eh
Electronic Energy	-3830.08069912	Eh
One Electron Energy	-6850.38598329	Eh
Two Electron Energy	3020.30528418	Eh
Potential Energy	-2414.84400941	Eh
Kinetic Energy	1204.76470501	Eh
Virial Ratio	2.00441132
Dispersion correction	-0.032118332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.06526	-27.57130	1.49396
y	5.25533	-6.63628	-1.38095
z	2.90032	-2.56511	0.33521
μ [Debye]			5.24086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0793044	Eh
Final Single Point Energy	-1210.11142274
Nuclear Repulsion	2620.00139471	Eh
Dispersion correction	-0.032118332	Eh

Report data

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