Cyphenothrin_RR_CONF405_gas

Title:	Cyphenothrin_RR_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458458
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_CONF405_gas
O	-0.179746	0.647536	1.088174
O	-0.867572	2.678267	0.440989
O	-1.933920	-3.321376	-2.039315
N	-1.486836	-1.488338	3.255950
C	1.949797	2.753267	-0.943860
C	2.018013	3.510229	0.346698
C	1.456209	2.102211	0.337448
C	0.973262	3.216758	-1.997426
C	3.212969	2.171192	-1.532417
C	3.284568	3.767804	1.058620
C	0.023290	1.888924	0.605511
C	3.710371	4.938857	1.537295
C	2.963474	6.232576	1.419110
C	5.022778	5.039955	2.256390
C	-1.530256	0.260343	1.315078
C	-2.140458	-0.324597	0.065382
C	-1.490205	-0.717868	2.404346
C	-1.730613	-1.580845	-0.371530
C	-3.063464	0.411261	-0.658729
C	-2.266840	-2.105049	-1.537714
C	-3.590897	-0.124997	-1.826511
C	-3.200353	-1.373779	-2.268890
C	-1.090724	-4.130091	-1.319930
C	0.262292	-4.135326	-1.618646
C	-1.604764	-4.949676	-0.326571
C	1.109077	-4.978896	-0.914524
C	-0.749009	-5.787329	0.372102
C	0.607884	-5.803459	0.081763
H	1.256804	4.276568	0.444259
H	2.099866	1.324697	0.733554
H	0.637438	2.380352	-2.613344
H	0.093057	3.699085	-1.580850
H	1.466306	3.934034	-2.655941
H	3.759226	2.935505	-2.087665
H	3.889308	1.768330	-0.780043
H	2.972592	1.362702	-2.224624
H	3.927089	2.905407	1.209848
H	2.011922	6.144091	0.900269
H	2.765659	6.655981	2.406842
H	3.562326	6.970880	0.880189
H	5.685861	5.757728	1.767059
H	4.882411	5.394860	3.280608
H	5.541524	4.083268	2.303441
H	-2.124400	1.114919	1.652488
H	-1.009655	-2.145887	0.206493
H	-3.361500	1.395314	-0.323042
H	-4.315356	0.439267	-2.398205
H	-3.612891	-1.796687	-3.175460
H	0.643883	-3.488716	-2.398081
H	-2.664154	-4.931062	-0.105833
H	2.165955	-4.988061	-1.145793
H	-1.145674	-6.427484	1.148710
H	1.272027	-6.457817	0.630082

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	1.347305
O1	C15	1.423124
O2	C11	1.201568
O3	C20	1.357163
O3	C23	1.372047
N4	C17	1.148418
C5	C6	1.497727
C5	C7	1.519623
C5	C8	1.509452
C5	C9	1.510236
C6	H29	1.084543
C6	C10	1.475581
C6	C7	1.515989
C7	H30	1.084307
C7	C11	1.473298
C8	H31	1.091654
C8	H33	1.091430
C8	H32	1.086709
C9	H36	1.091141
C9	H34	1.091271
C9	H35	1.088944
C10	C12	1.334842
C10	H37	1.086016
C12	C14	1.499910
C12	C13	1.498510
C13	H40	1.092773
C13	H38	1.087417
C13	H39	1.092711
C14	H41	1.092850
C14	H43	1.089294
C14	H42	1.093016
C15	C17	1.464584
C15	H44	1.094145
C15	C16	1.508722
C16	C19	1.384833
C16	C18	1.391770
C18	C20	1.386476
C18	H45	1.083127
C19	C21	1.389055
C19	H46	1.081606
C20	C22	1.393133
C21	C22	1.381188
C21	H47	1.081697
C22	H48	1.082085
C23	C25	1.386621
C23	C24	1.385609
C24	H49	1.082236
C24	C26	1.387243
C25	H50	1.082303
C25	C27	1.386407
C26	H51	1.081924
C26	C28	1.386970
C27	C28	1.387702
C27	H52	1.081786
C28	H53	1.081630

Total SCF energy

	Value	Units
Total Energy	-1210.08424181	Eh
Nuclear Repulsion	2450.67802615	Eh
Electronic Energy	-3660.76226796	Eh
One Electron Energy	-6512.51546561	Eh
Two Electron Energy	2851.75319766	Eh
Potential Energy	-2414.85234502	Eh
Kinetic Energy	1204.76810321	Eh
Virial Ratio	2.00441258
Dispersion correction	-0.024680373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.72911	-26.87266	0.85645
y	29.35215	-28.80096	0.55119
z	-3.12393	2.13897	-0.98496
μ [Debye]			3.60134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08424181	Eh
Final Single Point Energy	-1210.10892218
Nuclear Repulsion	2450.67802615	Eh
Dispersion correction	-0.024680373	Eh

Report data

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