Cyphenothrin_RR_CONF30_gas

Title:	Cyphenothrin_RR_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458425
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_CONF30_gas
O	-0.672331	0.955857	1.193723
O	-0.640020	2.167859	-0.686762
O	-1.959754	-3.481618	-1.072551
N	-2.914339	0.270952	3.522447
C	2.321937	1.009907	-0.744589
C	2.315852	2.462563	-0.412978
C	1.415821	1.523978	0.364779
C	1.731086	0.561996	-2.058824
C	3.473958	0.147865	-0.284768
C	3.451749	3.134687	0.267805
C	-0.044024	1.607421	0.191426
C	3.344640	4.227949	1.024462
C	2.040186	4.909316	1.303379
C	4.544923	4.860857	1.659310
C	-2.085832	0.920028	1.129796
C	-2.606578	-0.080154	0.122834
C	-2.531817	0.555313	2.477733
C	-1.980080	-1.313599	-0.006185
C	-3.730437	0.225599	-0.624744
C	-2.494367	-2.244315	-0.897806
C	-4.241764	-0.719803	-1.502547
C	-3.629958	-1.950452	-1.646069
C	-0.668113	-3.707487	-0.675710
C	0.383587	-3.235869	-1.448219
C	-0.430723	-4.440279	0.475602
C	1.686400	-3.506812	-1.060832
C	0.877646	-4.708025	0.852849
C	1.937486	-4.240624	0.090461
H	1.775156	3.078319	-1.127654
H	1.734355	1.268132	1.368773
H	1.331857	-0.450819	-1.978148
H	0.930291	1.209815	-2.408089
H	2.507774	0.553466	-2.825804
H	3.156412	-0.892233	-0.191771
H	4.292507	0.183749	-1.006816
H	3.870209	0.457946	0.681911
H	4.439493	2.711979	0.110012
H	1.193013	4.430079	0.817249
H	1.839797	4.935099	2.377479
H	2.070452	5.949680	0.970454
H	5.464013	4.324979	1.425532
H	4.665538	5.895245	1.328193
H	4.441155	4.892839	2.746740
H	-2.489693	1.911477	0.897170
H	-1.106737	-1.545753	0.590211
H	-4.204474	1.193845	-0.529228
H	-5.119563	-0.489401	-2.090926
H	-4.019190	-2.688954	-2.334230
H	0.179414	-2.673598	-2.350634
H	-1.264129	-4.800377	1.064472
H	2.508519	-3.148165	-1.666563
H	1.066274	-5.281985	1.750165
H	2.955562	-4.452893	0.387629

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	1.350520
O1	C15	1.415399
O2	C11	1.200215
O3	C23	1.369977
O3	C20	1.359141
N4	C17	1.148308
C5	C7	1.521845
C5	C9	1.510531
C5	C8	1.508954
C5	C6	1.490038
C6	C7	1.515224
C6	H29	1.087322
C6	C10	1.485085
C7	H30	1.083940
C7	C11	1.472468
C8	H33	1.091593
C8	H31	1.091644
C8	H32	1.087625
C9	H34	1.091461
C9	H36	1.089786
C9	H35	1.092091
C10	C12	1.333876
C10	H37	1.085918
C12	C13	1.497884
C12	C14	1.498093
C13	H38	1.087976
C13	H39	1.092937
C13	H40	1.092754
C14	H42	1.092769
C14	H41	1.089286
C14	H43	1.092838
C15	H44	1.095532
C15	C17	1.465897
C15	C16	1.511791
C16	C19	1.383986
C16	C18	1.389436
C18	H45	1.082733
C18	C20	1.387700
C19	C21	1.387724
C19	H46	1.082282
C20	C22	1.391337
C21	H47	1.081576
C21	C22	1.381811
C22	H48	1.081874
C23	C25	1.385228
C23	C24	1.387540
C24	H49	1.082676
C24	C26	1.385929
C25	C27	1.387744
C25	H50	1.082129
C26	H51	1.082320
C26	C28	1.388164
C27	H52	1.081752
C27	C28	1.386708
C28	H53	1.081594

Total SCF energy

	Value	Units
Total Energy	-1210.08191905	Eh
Nuclear Repulsion	2546.77904265	Eh
Electronic Energy	-3756.86096170	Eh
One Electron Energy	-6704.40985715	Eh
Two Electron Energy	2947.54889545	Eh
Potential Energy	-2414.85403068	Eh
Kinetic Energy	1204.77211163	Eh
Virial Ratio	2.00440731
Dispersion correction	-0.028113800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14051	-28.85666	1.28385
y	17.62674	-17.55465	0.07209
z	-3.20113	2.32045	-0.88068
μ [Debye]			3.96152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08191905	Eh
Final Single Point Energy	-1210.11003285
Nuclear Repulsion	2546.77904265	Eh
Dispersion correction	-0.028113800	Eh

Report data

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