Cyphenothrin_RR_CONF497_gas

Title:	Cyphenothrin_RR_CONF497_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458491
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_CONF497_gas
O	-0.095874	1.268868	1.298958
O	-0.838683	2.646526	-0.300227
O	-0.052020	-3.655514	-0.540075
N	-1.620847	-0.420862	3.697074
C	2.258846	3.046158	-0.749047
C	1.661844	4.227729	-0.064777
C	1.408156	2.845057	0.497744
C	1.736736	2.638051	-2.104736
C	3.731554	2.766466	-0.566817
C	2.492173	5.205741	0.684464
C	0.051115	2.279389	0.419557
C	2.176305	5.758374	1.856670
C	0.917251	5.449795	2.607729
C	3.083174	6.753384	2.516012
C	-1.365257	0.626423	1.316697
C	-1.475528	-0.420713	0.235155
C	-1.492635	0.039819	2.652989
C	-0.747860	-1.599252	0.336345
C	-2.278794	-0.187184	-0.871595
C	-0.824654	-2.544485	-0.674516
C	-2.350793	-1.141647	-1.874586
C	-1.627353	-2.318851	-1.788070
C	-0.500170	-4.854195	-1.020736
C	-1.773384	-5.326010	-0.726834
C	0.379772	-5.617399	-1.772134
C	-2.160564	-6.570524	-1.197464
C	-0.017292	-6.865475	-2.228216
C	-1.288103	-7.344734	-1.949357
H	0.799024	4.648866	-0.576020
H	1.959673	2.572400	1.390129
H	2.307658	3.147091	-2.883429
H	1.851447	1.564000	-2.261031
H	0.688494	2.887983	-2.248629
H	4.089481	3.044414	0.424408
H	3.941010	1.705680	-0.711856
H	4.320222	3.322081	-1.299693
H	3.420012	5.509315	0.207706
H	0.239992	4.799317	2.059688
H	1.141869	4.973774	3.565716
H	0.376163	6.370016	2.840131
H	3.987523	6.933056	1.936047
H	2.577661	7.711861	2.656355
H	3.382658	6.411387	3.509912
H	-2.168409	1.360725	1.198810
H	-0.124339	-1.799292	1.199679
H	-2.831793	0.737978	-0.957637
H	-2.971524	-0.963424	-2.742256
H	-1.685621	-3.052780	-2.581241
H	-2.453387	-4.731442	-0.129951
H	1.368611	-5.234559	-1.987889
H	-3.151091	-6.939471	-0.966446
H	0.671971	-7.461739	-2.811283
H	-1.595334	-8.316729	-2.310375

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	1.347629
O1	C15	1.422808
O2	C11	1.201923
O3	C23	1.367008
O3	C20	1.359935
N4	C17	1.148381
C5	C9	1.510068
C5	C7	1.522696
C5	C8	1.508987
C5	C6	1.490217
C6	C10	1.485704
C6	H29	1.087743
C6	C7	1.514123
C7	H30	1.083911
C7	C11	1.472295
C8	H31	1.091529
C8	H32	1.091408
C8	H33	1.087190
C9	H36	1.091946
C9	H34	1.089905
C9	H35	1.090951
C10	H37	1.086435
C10	C12	1.333883
C12	C14	1.499062
C12	C13	1.498175
C13	H38	1.087267
C13	H39	1.093064
C13	H40	1.092517
C14	H42	1.092665
C14	H43	1.092927
C14	H41	1.089261
C15	C17	1.464925
C15	H44	1.094600
C15	C16	1.509433
C16	C18	1.388774
C16	C19	1.387324
C18	C20	1.386075
C18	H45	1.083577
C19	H46	1.081266
C19	C21	1.386425
C20	C22	1.391129
C21	H47	1.081629
C21	C22	1.384435
C22	H48	1.082205
C23	C24	1.389267
C23	C25	1.386138
C24	H49	1.082675
C24	C26	1.385719
C25	H50	1.082090
C25	C27	1.386854
C26	C28	1.387780
C26	H51	1.081959
C27	C28	1.386511
C27	H52	1.081934
C28	H53	1.081434

Total SCF energy

	Value	Units
Total Energy	-1210.08301449	Eh
Nuclear Repulsion	2420.86472800	Eh
Electronic Energy	-3630.94774249	Eh
One Electron Energy	-6452.80069041	Eh
Two Electron Energy	2821.85294791	Eh
Potential Energy	-2414.85492152	Eh
Kinetic Energy	1204.77190703	Eh
Virial Ratio	2.00440839
Dispersion correction	-0.025192352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.51188	-18.06158	0.45030
y	28.03444	-27.79881	0.23563
z	-3.36090	2.02933	-1.33157
μ [Debye]			3.62272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08301449	Eh
Final Single Point Energy	-1210.10820684
Nuclear Repulsion	2420.864728	Eh
Dispersion correction	-0.025192352	Eh

Report data

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