Cyphenothrin_RR_CONF439_gas

Title:	Cyphenothrin_RR_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420706
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_CONF439_gas
O	-0.211830	0.836970	1.026191
O	-1.127870	2.770128	0.363918
O	-1.936797	-3.449158	-1.749608
N	-1.156851	-1.233663	3.426018
C	1.545773	2.994556	-1.262060
C	1.630153	3.856012	-0.048061
C	1.223969	2.405146	0.105019
C	0.452173	3.247028	-2.270811
C	2.825909	2.493547	-1.886948
C	2.938643	4.329741	0.472631
C	-0.157747	2.071595	0.488216
C	3.322025	4.345241	1.749817
C	2.465179	3.873595	2.884345
C	4.675401	4.854381	2.145172
C	-1.502193	0.346935	1.374601
C	-2.147597	-0.349717	0.202231
C	-1.296768	-0.546431	2.516539
C	-1.705452	-1.610400	-0.189389
C	-3.141336	0.304714	-0.507762
C	-2.274401	-2.214203	-1.301151
C	-3.702933	-0.312768	-1.617127
C	-3.274140	-1.562161	-2.018992
C	-0.855651	-4.103785	-1.220642
C	-1.077413	-5.206963	-0.413109
C	0.433718	-3.701035	-1.538261
C	0.007115	-5.922645	0.073122
C	1.509478	-4.419632	-1.040889
C	1.300315	-5.531600	-0.237084
H	0.802536	4.553294	0.062997
H	1.975367	1.732570	0.502045
H	0.176865	2.327558	-2.790426
H	-0.448291	3.664067	-1.827627
H	0.809660	3.954462	-3.021422
H	3.597831	2.284751	-1.146545
H	2.643950	1.576425	-2.449186
H	3.226961	3.232839	-2.583413
H	3.629247	4.717871	-0.271091
H	2.375319	4.654140	3.643454
H	1.459814	3.596635	2.576893
H	2.916454	3.011106	3.381621
H	5.241962	4.085817	2.676713
H	5.263230	5.169107	1.283937
H	4.592029	5.705200	2.825461
H	-2.144576	1.166789	1.710335
H	-0.937382	-2.118290	0.381505
H	-3.466980	1.290887	-0.206612
H	-4.479957	0.189632	-2.177283
H	-3.708251	-2.048883	-2.882415
H	-2.090594	-5.504223	-0.176748
H	0.590639	-2.838707	-2.173607
H	-0.162966	-6.786976	0.701025
H	2.516564	-4.111604	-1.288372
H	2.143040	-6.092253	0.143728

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	1.347828
O1	C15	1.423573
O2	C11	1.201889
O3	C23	1.370116
O3	C20	1.356541
N4	C17	1.148484
C5	C8	1.509066
C5	C9	1.510047
C5	C7	1.523111
C5	C6	1.490980
C6	C10	1.485828
C6	H29	1.087881
C6	C7	1.514408
C7	H30	1.083784
C7	C11	1.472153
C8	H33	1.091639
C8	H32	1.086816
C8	H31	1.091430
C9	H34	1.089796
C9	H35	1.091024
C9	H36	1.091998
C10	C12	1.333576
C10	H37	1.086601
C12	C13	1.497928
C12	C14	1.499052
C13	H39	1.087195
C13	H38	1.092507
C13	H40	1.093078
C14	H43	1.092537
C14	H41	1.092803
C14	H42	1.089184
C15	C17	1.464351
C15	C16	1.508748
C15	H44	1.094319
C16	C19	1.385600
C16	C18	1.392185
C18	H45	1.083422
C18	C20	1.387190
C19	H46	1.081329
C19	C21	1.388296
C20	C22	1.392815
C21	H47	1.081641
C21	C22	1.380703
C22	H48	1.082058
C23	C24	1.385023
C23	C25	1.387646
C24	H49	1.082019
C24	C26	1.387380
C25	H50	1.082543
C25	C27	1.386009
C26	H51	1.081785
C26	C28	1.386185
C27	C28	1.387921
C27	H52	1.081828
C28	H53	1.081450

Total SCF energy

	Value	Units
Total Energy	-1210.08319071	Eh
Nuclear Repulsion	2477.48586193	Eh
Electronic Energy	-3687.56905265	Eh
One Electron Energy	-6566.07960173	Eh
Two Electron Energy	2878.51054908	Eh
Potential Energy	-2414.85450026	Eh
Kinetic Energy	1204.77130955	Eh
Virial Ratio	2.00440904
Dispersion correction	-0.025624071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.04855	-24.23622	0.81233
y	25.17666	-24.76800	0.40866
z	-2.68547	1.67447	-1.01100
μ [Debye]			3.45629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08319071	Eh
Final Single Point Energy	-1210.10881479
Nuclear Repulsion	2477.48586193	Eh
Dispersion correction	-0.025624071	Eh

Report data

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