Cyphenothrin_RR_CONF105_gas

Title:	Cyphenothrin_RR_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458348
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_CONF105_gas
O	-0.770524	0.748496	1.461106
O	-0.942135	2.365638	-0.073449
O	-1.903075	-3.340562	-1.504938
N	-2.833594	-0.660481	3.622307
C	2.039799	1.519089	-0.632556
C	2.004857	2.806073	0.134654
C	1.218066	1.615850	0.642312
C	1.360393	1.463340	-1.978958
C	3.267211	0.643283	-0.560185
C	3.150129	3.300609	0.923052
C	-0.254461	1.653505	0.605149
C	3.669897	4.529773	0.893397
C	3.180163	5.644841	0.020509
C	4.831928	4.891965	1.769793
C	-2.181374	0.593286	1.423850
C	-2.623973	-0.184207	0.206674
C	-2.531566	-0.112395	2.659206
C	-2.033921	-1.414229	-0.057681
C	-3.589764	0.333051	-0.639385
C	-2.415723	-2.122863	-1.187133
C	-3.977819	-0.395707	-1.754798
C	-3.392528	-1.615737	-2.037601
C	-0.655743	-3.683602	-1.058880
C	-0.525909	-4.830114	-0.292665
C	0.459706	-2.931369	-1.405184
C	0.734731	-5.232344	0.124388
C	1.712036	-3.339754	-0.976358
C	1.855561	-4.488793	-0.211032
H	1.381937	3.568002	-0.320836
H	1.629629	1.085250	1.493870
H	1.004481	0.453044	-2.193271
H	0.511787	2.137676	-2.059859
H	2.075323	1.731068	-2.758874
H	3.012547	-0.386548	-0.817262
H	4.023216	0.988746	-1.267178
H	3.724533	0.628399	0.427750
H	3.605165	2.585200	1.601894
H	3.981362	5.995325	-0.634502
H	2.338888	5.371988	-0.611884
H	2.877223	6.503273	0.624684
H	5.682099	5.234816	1.174727
H	4.573391	5.712395	2.443936
H	5.165972	4.052829	2.378721
H	-2.680917	1.567566	1.439288
H	-1.285539	-1.815086	0.615147
H	-4.027369	1.302180	-0.440089
H	-4.731227	0.000953	-2.421731
H	-3.682696	-2.182352	-2.912381
H	-1.407049	-5.401462	-0.032327
H	0.348859	-2.039635	-2.009711
H	0.836574	-6.128899	0.721153
H	2.583554	-2.759079	-1.249440
H	2.836395	-4.803828	0.118043

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	1.419851
O1	C11	1.348341
O2	C11	1.200218
O3	C23	1.368386
O3	C20	1.358896
N4	C17	1.148557
C5	C7	1.519834
C5	C9	1.509574
C5	C8	1.509138
C5	C6	1.498719
C6	H29	1.084452
C6	C10	1.475732
C6	C7	1.514393
C7	H30	1.084468
C7	C11	1.473477
C8	H31	1.092383
C8	H33	1.091363
C8	H32	1.086925
C9	H36	1.088752
C9	H35	1.091205
C9	H34	1.091556
C10	H37	1.086137
C10	C12	1.334872
C12	C14	1.499856
C12	C13	1.498382
C13	H40	1.092568
C13	H38	1.092611
C13	H39	1.087250
C14	H41	1.092905
C14	H43	1.089279
C14	H42	1.092893
C15	C16	1.510598
C15	H44	1.094990
C15	C17	1.465170
C16	C19	1.384241
C16	C18	1.389604
C18	H45	1.083263
C18	C20	1.386938
C19	H46	1.081863
C19	C21	1.387740
C20	C22	1.390906
C21	H47	1.081556
C21	C22	1.382395
C22	H48	1.081892
C23	C24	1.385075
C23	C25	1.389247
C24	C26	1.387420
C24	H49	1.081953
C25	H50	1.083019
C25	C27	1.385280
C26	H51	1.081809
C26	C28	1.386230
C27	H52	1.082267
C27	C28	1.388025
C28	H53	1.081468

Total SCF energy

	Value	Units
Total Energy	-1210.08275160	Eh
Nuclear Repulsion	2517.51253821	Eh
Electronic Energy	-3727.59528981	Eh
One Electron Energy	-6645.79351035	Eh
Two Electron Energy	2918.19822055	Eh
Potential Energy	-2414.85917235	Eh
Kinetic Energy	1204.77642075	Eh
Virial Ratio	2.00440441
Dispersion correction	-0.026813975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.13401	-30.85358	1.28042
y	22.29719	-21.84963	0.44756
z	-6.34640	5.24712	-1.09928
μ [Debye]			4.43776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0827516	Eh
Final Single Point Energy	-1210.10956558
Nuclear Repulsion	2517.51253821	Eh
Dispersion correction	-0.026813975	Eh

Report data

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