Cyphenothrin_RR_CONF331_gas

Title:	Cyphenothrin_RR_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420746
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_CONF331_gas
O	-0.839206	1.826374	-0.228228
O	0.535936	0.533488	-1.423988
O	-1.301878	-3.906614	-0.068199
N	-4.090834	2.299825	-0.038035
C	1.435155	3.904135	-0.314458
C	1.369556	3.215029	1.004790
C	1.453118	2.383960	-0.266305
C	0.224739	4.658111	-0.812000
C	2.736768	4.537958	-0.747513
C	2.497168	3.202012	1.970236
C	0.372248	1.489246	-0.715473
C	2.698904	2.252155	2.884823
C	1.814804	1.051957	3.032996
C	3.844737	2.325566	3.846937
C	-1.911878	0.941658	-0.522626
C	-1.837198	-0.307878	0.321158
C	-3.128778	1.709011	-0.248236
C	-1.636417	-1.529429	-0.298896
C	-1.907943	-0.219977	1.706225
C	-1.483333	-2.674711	0.473044
C	-1.772160	-1.370381	2.464925
C	-1.551401	-2.596080	1.856897
C	-0.575963	-4.075398	-1.214341
C	-0.984537	-5.094777	-2.062503
C	0.550077	-3.317849	-1.512952
C	-0.259795	-5.359125	-3.213609
C	1.256937	-3.586364	-2.675093
C	0.860116	-4.604042	-3.529198
H	0.383493	3.224003	1.460485
H	2.421412	1.943667	-0.473943
H	-0.713998	4.273081	-0.422734
H	0.298117	5.703052	-0.505607
H	0.172502	4.640054	-1.902069
H	2.777238	4.622436	-1.834427
H	2.829300	5.544622	-0.334789
H	3.608773	3.967233	-0.429139
H	3.183667	4.042825	1.938798
H	1.374014	1.019575	4.032644
H	1.001201	1.020378	2.311196
H	2.391404	0.130463	2.920979
H	4.490036	1.448339	3.755188
H	4.457824	3.211642	3.687819
H	3.489557	2.343421	4.880266
H	-1.913503	0.674468	-1.584275
H	-1.572760	-1.582277	-1.377984
H	-2.071962	0.734682	2.190061
H	-1.829352	-1.314313	3.543595
H	-1.433624	-3.495098	2.447219
H	-1.861516	-5.677171	-1.812338
H	0.874797	-2.517267	-0.861285
H	-0.580056	-6.156684	-3.870834
H	2.127205	-2.987811	-2.908691
H	1.419118	-4.806867	-4.432461

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	C15	1.421273
O1	C11	1.348586
O2	C11	1.200942
O3	C20	1.357739
O3	C23	1.367144
N4	C17	1.148389
C5	C6	1.489827
C5	C9	1.511114
C5	C7	1.521044
C5	C8	1.510343
C6	H29	1.086305
C6	C10	1.484508
C6	C7	1.520967
C7	H30	1.083773
C7	C11	1.473277
C8	H31	1.086740
C8	H32	1.091404
C8	H33	1.091469
C9	H34	1.090943
C9	H35	1.091914
C9	H36	1.089716
C10	C12	1.333940
C10	H37	1.085926
C12	C14	1.497994
C12	C13	1.498020
C13	H40	1.092779
C13	H39	1.088091
C13	H38	1.092996
C14	H43	1.092813
C14	H42	1.089185
C14	H41	1.092866
C15	C16	1.509599
C15	H44	1.094756
C15	C17	1.464570
C16	C19	1.389655
C16	C18	1.384546
C18	C20	1.389603
C18	H45	1.082255
C19	H46	1.082762
C19	C21	1.384735
C20	C22	1.387755
C21	H47	1.081639
C21	C22	1.385919
C22	H48	1.081936
C23	C24	1.387604
C23	C25	1.389610
C24	H49	1.082062
C24	C26	1.385704
C25	H50	1.082148
C25	C27	1.386479
C26	H51	1.081948
C26	C28	1.387064
C27	H52	1.081758
C27	C28	1.386590
C28	H53	1.081437

Total SCF energy

	Value	Units
Total Energy	-1210.07952350	Eh
Nuclear Repulsion	2524.41749706	Eh
Electronic Energy	-3734.49702056	Eh
One Electron Energy	-6659.68888508	Eh
Two Electron Energy	2925.19186452	Eh
Potential Energy	-2414.85417305	Eh
Kinetic Energy	1204.77464956	Eh
Virial Ratio	2.00440321
Dispersion correction	-0.027655178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.25142	-22.79611	1.45531
y	19.33420	-19.37979	-0.04559
z	9.77269	-9.44051	0.33218
μ [Debye]			3.79600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0795235	Eh
Final Single Point Energy	-1210.10717867
Nuclear Repulsion	2524.41749706	Eh
Dispersion correction	-0.027655178	Eh

Report data

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