Cyphenothrin_RR_CONF210_gas

Title:	Cyphenothrin_RR_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458393
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_CONF210_gas
O	-1.193650	1.714877	1.290396
O	-0.931710	2.557134	-0.764975
O	-0.280184	-3.096719	0.178665
N	-3.781798	0.638396	3.055607
C	2.096085	2.186232	0.096639
C	1.725020	3.635982	0.035121
C	0.857092	2.694811	0.823841
C	1.953248	1.339888	-1.144776
C	3.238883	1.759703	0.984827
C	2.488379	4.692594	0.749106
C	-0.486832	2.347981	0.329456
C	3.664009	5.180794	0.352314
C	4.379134	4.705036	-0.875330
C	4.356870	6.268319	1.115561
C	-2.436959	1.172226	0.879479
C	-2.254081	-0.076802	0.048163
C	-3.173337	0.877756	2.111173
C	-1.377944	-1.060340	0.481682
C	-2.954102	-0.231900	-1.138007
C	-1.192359	-2.202424	-0.284824
C	-2.771544	-1.382192	-1.888141
C	-1.891539	-2.369435	-1.475657
C	-0.317080	-4.391744	-0.263075
C	-1.409726	-5.204068	0.009345
C	0.782067	-4.886764	-0.945648
C	-1.394612	-6.523563	-0.412814
C	0.788921	-6.212185	-1.355941
C	-0.298373	-7.032004	-1.096136
H	1.282391	3.942316	-0.909889
H	0.946564	2.724391	1.904705
H	1.721797	0.304049	-0.888504
H	1.177972	1.697679	-1.818217
H	2.895727	1.338273	-1.696348
H	3.127717	0.714045	1.276137
H	4.189266	1.858105	0.456495
H	3.308362	2.358644	1.891492
H	2.032928	5.104641	1.645057
H	4.520027	5.527483	-1.581250
H	5.378005	4.338406	-0.625680
H	3.849136	3.908535	-1.394228
H	3.796436	6.570182	1.999532
H	5.350664	5.948513	1.439013
H	4.502445	7.153967	0.492015
H	-3.015407	1.908022	0.310777
H	-0.829276	-0.952034	1.409283
H	-3.623857	0.544905	-1.482597
H	-3.307287	-1.507767	-2.819368
H	-1.748302	-3.252864	-2.083160
H	-2.259615	-4.808268	0.550806
H	1.624638	-4.237879	-1.145481
H	-2.243305	-7.159819	-0.199809
H	1.647950	-6.601337	-1.886206
H	-0.290832	-8.063990	-1.419591

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	1.417441
O1	C11	1.350488
O2	C11	1.199767
O3	C20	1.358915
O3	C23	1.368790
N4	C17	1.148683
C5	C6	1.497748
C5	C9	1.508904
C5	C7	1.524001
C5	C8	1.509242
C6	H29	1.087568
C6	C10	1.486244
C6	C7	1.503722
C7	H30	1.084964
C7	C11	1.473377
C8	H31	1.091882
C8	H33	1.092017
C8	H32	1.087470
C9	H36	1.088852
C9	H35	1.091808
C9	H34	1.091155
C10	H37	1.086253
C10	C12	1.333375
C12	C13	1.498285
C12	C14	1.498437
C13	H38	1.092974
C13	H39	1.092925
C13	H40	1.088378
C14	H43	1.092874
C14	H41	1.089317
C14	H42	1.092943
C15	C17	1.464935
C15	C16	1.511490
C15	H44	1.095180
C16	C18	1.386687
C16	C19	1.386032
C18	H45	1.083148
C18	C20	1.387923
C19	C21	1.385352
C19	H46	1.082007
C20	C22	1.390981
C21	C22	1.385352
C21	H47	1.081653
C22	H48	1.081676
C23	C24	1.388509
C23	C25	1.385307
C24	C26	1.385465
C24	H49	1.082658
C25	C27	1.387490
C25	H50	1.082086
C26	H51	1.081884
C26	C28	1.388230
C27	H52	1.081920
C27	C28	1.386294
C28	H53	1.081515

Total SCF energy

	Value	Units
Total Energy	-1210.08207264	Eh
Nuclear Repulsion	2446.02423306	Eh
Electronic Energy	-3656.10630571	Eh
One Electron Energy	-6503.05255424	Eh
Two Electron Energy	2846.94624853	Eh
Potential Energy	-2414.85828053	Eh
Kinetic Energy	1204.77620788	Eh
Virial Ratio	2.00440403
Dispersion correction	-0.026249108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16464	-30.80948	1.35517
y	18.76689	-19.16559	-0.39870
z	-6.95770	5.70170	-1.25599
μ [Debye]			4.80457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08207264	Eh
Final Single Point Energy	-1210.10832175
Nuclear Repulsion	2446.02423306	Eh
Dispersion correction	-0.026249108	Eh

Report data

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