Cyphenothrin_RR_CONF454_gas

Title:	Cyphenothrin_RR_CONF454_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458485
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_CONF454_gas
O	-1.125081	1.862286	0.681970
O	0.403727	1.736876	-0.949436
O	-0.342049	-3.138668	-1.453146
N	-4.419236	2.132396	0.458466
C	2.384306	2.208451	1.436342
C	2.195122	3.483096	0.673124
C	0.978980	2.716406	1.155586
C	2.928220	1.006027	0.703021
C	2.826372	2.259805	2.879677
C	2.479904	4.812378	1.245752
C	0.103994	2.061601	0.168063
C	3.167113	5.801541	0.669906
C	3.794060	5.731200	-0.689297
C	3.366000	7.108426	1.378402
C	-2.062901	1.175612	-0.141258
C	-1.985007	-0.314610	0.087210
C	-3.377956	1.717651	0.207464
C	-1.245374	-1.090523	-0.792262
C	-2.601482	-0.899184	1.187690
C	-1.117243	-2.456307	-0.570453
C	-2.469438	-2.260698	1.395668
C	-1.728566	-3.048437	0.527442
C	-0.513263	-4.486778	-1.609723
C	-1.735799	-5.013826	-2.005924
C	0.583543	-5.310487	-1.414488
C	-1.853047	-6.380590	-2.201189
C	0.455749	-6.676177	-1.622870
C	-0.761093	-7.216022	-2.009887
H	2.368444	3.382383	-0.392644
H	0.457966	3.123139	2.015122
H	4.016706	0.996658	0.782659
H	2.557623	0.078662	1.143838
H	2.673911	0.998217	-0.353601
H	2.384846	3.086170	3.434529
H	2.552689	1.337114	3.393688
H	3.910683	2.367014	2.939871
H	2.076321	4.998993	2.236661
H	3.367067	6.490358	-1.349798
H	4.864685	5.942291	-0.627607
H	3.680128	4.766221	-1.178106
H	4.428658	7.321200	1.519750
H	2.957753	7.937378	0.794693
H	2.888598	7.122867	2.357320
H	-1.881204	1.400155	-1.196532
H	-0.753719	-0.643577	-1.646651
H	-3.189017	-0.301511	1.872556
H	-2.947496	-2.722118	2.249202
H	-1.631408	-4.110261	0.710353
H	-2.584834	-4.361047	-2.164760
H	1.528384	-4.879378	-1.110933
H	-2.803595	-6.793272	-2.512181
H	1.312911	-7.319675	-1.475712
H	-0.858173	-8.281569	-2.167507

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	1.347016
O1	C15	1.424336
O2	C11	1.201703
O3	C20	1.358561
O3	C23	1.367930
N4	C17	1.148599
C5	C7	1.520455
C5	C9	1.510389
C5	C8	1.509777
C5	C6	1.497669
C6	H29	1.084456
C6	C10	1.475125
C6	C7	1.516438
C7	H30	1.084292
C7	C11	1.472947
C8	H32	1.091635
C8	H33	1.086823
C8	H31	1.091436
C9	H35	1.091086
C9	H36	1.091260
C9	H34	1.088892
C10	H37	1.086096
C10	C12	1.335027
C12	C13	1.498480
C12	C14	1.499824
C13	H40	1.087704
C13	H39	1.092979
C13	H38	1.093117
C14	H42	1.092952
C14	H43	1.089221
C14	H41	1.092929
C15	H44	1.094092
C15	C16	1.509645
C15	C17	1.464508
C16	C18	1.386567
C16	C19	1.390261
C18	H45	1.082343
C18	C20	1.389598
C19	C21	1.383622
C19	H46	1.082336
C20	C22	1.389139
C21	C22	1.386809
C21	H47	1.081651
C22	H48	1.081835
C23	C24	1.389010
C23	C25	1.385495
C24	C26	1.385612
C24	H49	1.082686
C25	H50	1.082001
C25	C27	1.387395
C26	H51	1.081926
C26	C28	1.388131
C27	C28	1.386333
C27	H52	1.081883
C28	H53	1.081508

Total SCF energy

	Value	Units
Total Energy	-1210.08443407	Eh
Nuclear Repulsion	2402.09145896	Eh
Electronic Energy	-3612.17589302	Eh
One Electron Energy	-6415.17064085	Eh
Two Electron Energy	2802.99474783	Eh
Potential Energy	-2414.84913508	Eh
Kinetic Energy	1204.76470102	Eh
Virial Ratio	2.00441558
Dispersion correction	-0.024115557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.49164	-28.09731	1.39433
y	20.69676	-21.61586	-0.91909
z	8.91923	-8.53136	0.38787
μ [Debye]			4.35778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08443407	Eh
Final Single Point Energy	-1210.10854962
Nuclear Repulsion	2402.09145896	Eh
Dispersion correction	-0.024115557	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License