Cyphenothrin_RR_CONF214_gas

Title:	Cyphenothrin_RR_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420783
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_CONF214_gas
O	-1.114847	1.806478	1.055342
O	-0.497800	2.105634	-1.074672
O	-0.807994	-3.129288	0.463853
N	-3.999188	1.624976	2.675388
C	2.253862	1.234914	0.313802
C	2.296814	2.640225	-0.187154
C	1.137719	2.207974	0.676067
C	1.999311	0.117569	-0.668538
C	3.153810	0.833757	1.457651
C	3.289609	3.622175	0.321782
C	-0.203344	2.053116	0.087010
C	3.046286	4.908034	0.578958
C	1.704409	5.549064	0.397360
C	4.127151	5.822946	1.069914
C	-2.409686	1.455880	0.608206
C	-2.461933	0.059370	0.025973
C	-3.281257	1.552666	1.781914
C	-1.609538	-0.925504	0.503319
C	-3.366823	-0.227560	-0.983470
C	-1.658774	-2.196594	-0.046709
C	-3.425987	-1.510058	-1.506354
C	-2.575273	-2.500465	-1.046737
C	-0.164517	-3.987496	-0.382320
C	0.007297	-5.294650	0.048774
C	0.350054	-3.573684	-1.605423
C	0.700699	-6.191312	-0.749341
C	1.032679	-4.484345	-2.396907
C	1.210228	-5.794396	-1.976675
H	2.039435	2.746426	-1.238782
H	1.140450	2.538993	1.708629
H	1.526872	-0.737385	-0.180226
H	1.367847	0.422441	-1.500527
H	2.947514	-0.228465	-1.083859
H	2.726678	-0.009727	2.002209
H	4.132395	0.523121	1.086073
H	3.311410	1.644145	2.169056
H	4.301714	3.252838	0.461288
H	1.324839	5.933729	1.347363
H	1.780316	6.407560	-0.274207
H	0.959395	4.873294	-0.015853
H	5.077659	5.306012	1.195244
H	4.284168	6.651695	0.375392
H	3.856926	6.268919	2.030179
H	-2.771708	2.170742	-0.139219
H	-0.898958	-0.720632	1.293855
H	-4.021059	0.545197	-1.366562
H	-4.137070	-1.740204	-2.288152
H	-2.621434	-3.497623	-1.464604
H	-0.397299	-5.598270	1.005231
H	0.224312	-2.551261	-1.938725
H	0.834496	-7.209941	-0.410174
H	1.432693	-4.161257	-3.348902
H	1.744771	-6.498774	-2.599149

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	1.352529
O1	C15	1.414022
O2	C11	1.199570
O3	C23	1.366233
O3	C20	1.361770
N4	C17	1.148455
C5	C9	1.509710
C5	C7	1.524420
C5	C8	1.509387
C5	C6	1.492548
C6	C10	1.486231
C6	H29	1.087862
C6	C7	1.508474
C7	H30	1.084327
C7	C11	1.472895
C8	H31	1.092059
C8	H33	1.091476
C8	H32	1.088071
C9	H36	1.089800
C9	H35	1.091876
C9	H34	1.091078
C10	H37	1.086383
C10	C12	1.333709
C12	C14	1.498790
C12	C13	1.498176
C13	H39	1.092602
C13	H38	1.092953
C13	H40	1.087408
C14	H43	1.092713
C14	H41	1.089217
C14	H42	1.092630
C15	C17	1.465126
C15	C16	1.513924
C15	H44	1.095779
C16	C18	1.387232
C16	C19	1.385688
C18	H45	1.082517
C18	C20	1.385866
C19	H46	1.082561
C19	C21	1.386257
C20	C22	1.390095
C21	C22	1.384149
C21	H47	1.081580
C22	H48	1.082159
C23	C24	1.387088
C23	C25	1.389966
C24	C26	1.386289
C24	H49	1.081986
C25	C27	1.386264
C25	H50	1.082705
C26	H51	1.081915
C26	C28	1.386907
C27	H52	1.081985
C27	C28	1.387210
C28	H53	1.081369

Total SCF energy

	Value	Units
Total Energy	-1210.08098908	Eh
Nuclear Repulsion	2503.19950218	Eh
Electronic Energy	-3713.28049127	Eh
One Electron Energy	-6617.17835020	Eh
Two Electron Energy	2903.89785893	Eh
Potential Energy	-2414.85116996	Eh
Kinetic Energy	1204.77018087	Eh
Virial Ratio	2.00440815
Dispersion correction	-0.027542886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.39670	-27.09945	1.29725
y	15.58304	-15.95030	-0.36727
z	-2.78152	1.72253	-1.05899
μ [Debye]			4.35768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08098908	Eh
Final Single Point Energy	-1210.10853197
Nuclear Repulsion	2503.19950218	Eh
Dispersion correction	-0.027542886	Eh

Report data

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