Cyphenothrin_RR_CONF432_gas

Title:	Cyphenothrin_RR_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458471
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_CONF432_gas
O	-0.380711	0.769269	1.212313
O	-1.093303	2.718195	0.373584
O	-1.852980	-3.194906	-1.953284
N	-1.693532	-1.327178	3.410665
C	1.674048	2.581566	-1.106227
C	1.772648	3.538425	0.034770
C	1.232564	2.149278	0.286168
C	0.658103	2.835649	-2.193139
C	2.930982	1.913648	-1.610365
C	3.090654	3.949080	0.583564
C	-0.192666	1.957045	0.603523
C	3.453535	3.955107	1.866900
C	2.558817	3.538242	2.994193
C	4.826518	4.394655	2.278514
C	-1.730195	0.374760	1.428938
C	-2.310328	-0.250422	0.184094
C	-1.694267	-0.576720	2.541471
C	-1.794400	-1.460755	-0.269049
C	-3.306274	0.403329	-0.520741
C	-2.286187	-2.014963	-1.440670
C	-3.799800	-0.169986	-1.685562
C	-3.295415	-1.368882	-2.150612
C	-0.735465	-3.787092	-1.424887
C	0.523408	-3.264989	-1.686492
C	-0.885521	-4.931049	-0.658841
C	1.641241	-3.901974	-1.171345
C	0.241224	-5.564091	-0.154007
C	1.504531	-5.050841	-0.404719
H	1.007763	4.312197	0.032689
H	1.899812	1.451564	0.778930
H	0.333649	1.900619	-2.654041
H	-0.226026	3.356574	-1.834882
H	1.109610	3.448704	-2.975478
H	3.419143	2.533360	-2.365251
H	3.653724	1.729992	-0.815568
H	2.693163	0.955453	-2.075347
H	3.812771	4.295881	-0.150874
H	2.948014	2.646365	3.492219
H	2.516966	4.321551	3.754333
H	1.539273	3.330773	2.680147
H	5.352988	3.593052	2.802748
H	5.435196	4.694131	1.426260
H	4.777251	5.238415	2.970778
H	-2.340615	1.229662	1.735745
H	-1.022917	-1.966199	0.298917
H	-3.686589	1.354740	-0.174718
H	-4.580962	0.329823	-2.242229
H	-3.675217	-1.816922	-3.059382
H	0.624405	-2.370527	-2.287945
H	-1.876213	-5.320514	-0.465199
H	2.624736	-3.498550	-1.372478
H	0.127733	-6.458680	0.443558
H	2.380411	-5.544542	-0.006230

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	1.347886
O1	C15	1.422558
O2	C11	1.201403
O3	C23	1.370667
O3	C20	1.357463
N4	C17	1.148341
C5	C7	1.523333
C5	C8	1.509331
C5	C9	1.510017
C5	C6	1.492372
C6	C10	1.485581
C6	H29	1.088015
C6	C7	1.511496
C7	H30	1.083900
C7	C11	1.472735
C8	H33	1.091673
C8	H32	1.086920
C8	H31	1.091779
C9	H36	1.091285
C9	H34	1.091878
C9	H35	1.089857
C10	C12	1.333668
C10	H37	1.086795
C12	C13	1.498361
C12	C14	1.499237
C13	H40	1.086802
C13	H39	1.092308
C13	H38	1.093137
C14	H43	1.092514
C14	H41	1.092959
C14	H42	1.089271
C15	C17	1.464355
C15	C16	1.508988
C15	H44	1.094349
C16	C19	1.384229
C16	C18	1.391555
C18	H45	1.083164
C18	C20	1.386253
C19	H46	1.081459
C19	C21	1.388908
C20	C22	1.392831
C21	H47	1.081620
C21	C22	1.381314
C22	H48	1.082059
C23	C25	1.384912
C23	C24	1.387728
C24	H49	1.082593
C24	C26	1.385885
C25	C27	1.387499
C25	H50	1.081966
C26	H51	1.081882
C26	C28	1.387912
C27	H52	1.081783
C27	C28	1.386444
C28	H53	1.081527

Total SCF energy

	Value	Units
Total Energy	-1210.08247588	Eh
Nuclear Repulsion	2506.86500733	Eh
Electronic Energy	-3716.94748321	Eh
One Electron Energy	-6624.77121922	Eh
Two Electron Energy	2907.82373601	Eh
Potential Energy	-2414.85847616	Eh
Kinetic Energy	1204.77600028	Eh
Virial Ratio	2.00440453
Dispersion correction	-0.026248224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.93676	-25.97236	0.96439
y	22.21274	-21.78945	0.42328
z	-1.65201	0.70482	-0.94720
μ [Debye]			3.60040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08247588	Eh
Final Single Point Energy	-1210.1087241
Nuclear Repulsion	2506.86500733	Eh
Dispersion correction	-0.026248224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License