Cyphenothrin_RR_CONF814_gas

Title:	Cyphenothrin_RR_CONF814_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420624
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_CONF814_gas
O	-0.426962	1.456461	0.042657
O	-1.115387	3.438949	0.811583
O	-0.035755	-3.493100	-0.852971
N	-1.702549	0.459428	3.005054
C	1.338177	4.485767	-0.868392
C	1.695264	4.429647	0.576774
C	1.096012	3.204002	-0.083569
C	0.183553	5.351393	-1.308626
C	2.444789	4.397791	-1.892714
C	3.108520	4.426028	1.034447
C	-0.253444	2.769571	0.310929
C	3.620243	3.652635	1.993107
C	2.827567	2.636508	2.756567
C	5.063298	3.756033	2.385283
C	-1.669574	0.890746	0.422876
C	-1.847682	-0.408104	-0.319430
C	-1.686618	0.665920	1.875038
C	-0.871467	-1.392836	-0.239906
C	-2.996150	-0.621375	-1.064970
C	-1.046487	-2.586199	-0.919690
C	-3.164070	-1.823507	-1.737523
C	-2.195493	-2.808650	-1.673638
C	-0.329742	-4.825551	-0.767727
C	0.410430	-5.696317	-1.552477
C	-1.293177	-5.306462	0.110122
C	0.185766	-7.061210	-1.454052
C	-1.513625	-6.672356	0.191077
C	-0.778525	-7.554367	-0.587983
H	0.997714	4.950432	1.229316
H	1.779575	2.393647	-0.308835
H	-0.590500	5.445458	-0.551236
H	0.548048	6.354891	-1.535574
H	-0.277251	4.958133	-2.216635
H	2.066200	3.992605	-2.832375
H	2.854331	5.388241	-2.101613
H	3.267110	3.763541	-1.562091
H	3.763486	5.148400	0.554759
H	2.917046	2.811778	3.831017
H	1.768172	2.641809	2.512872
H	3.211008	1.628886	2.576553
H	5.601368	4.490231	1.787017
H	5.163659	4.038907	3.435865
H	5.569239	2.793763	2.273796
H	-2.494767	1.569849	0.188525
H	0.026268	-1.243867	0.346814
H	-3.758355	0.144955	-1.125584
H	-4.056086	-1.991088	-2.325733
H	-2.328362	-3.740144	-2.208241
H	1.158937	-5.302036	-2.227033
H	-1.860253	-4.623953	0.730347
H	0.765465	-7.740632	-2.064740
H	-2.261633	-7.047978	0.876564
H	-0.953799	-8.619093	-0.516253

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	1.417281
O1	C11	1.351420
O2	C11	1.200694
O3	C23	1.367158
O3	C20	1.359596
N4	C17	1.148838
C5	C8	1.508732
C5	C9	1.510485
C5	C6	1.489686
C5	C7	1.522338
C6	C10	1.485520
C6	H29	1.087936
C6	C7	1.515705
C7	H30	1.083826
C7	C11	1.471527
C8	H32	1.091499
C8	H31	1.087035
C8	H33	1.091547
C9	H36	1.089861
C9	H34	1.091086
C9	H35	1.091950
C10	H37	1.086693
C10	C12	1.333801
C12	C14	1.498967
C12	C13	1.497905
C13	H40	1.093039
C13	H39	1.087075
C13	H38	1.092323
C14	H43	1.092872
C14	H41	1.089260
C14	H42	1.092617
C15	H44	1.094095
C15	C17	1.469562
C15	C16	1.506570
C16	C18	1.388891
C16	C19	1.385746
C18	H45	1.082756
C18	C20	1.384505
C19	H46	1.082540
C19	C21	1.387676
C20	C22	1.392170
C21	C22	1.383015
C21	H47	1.081558
C22	H48	1.082190
C23	C25	1.389281
C23	C24	1.386334
C24	C26	1.386757
C24	H49	1.082010
C25	C27	1.385936
C25	H50	1.082623
C26	H51	1.081945
C26	C28	1.386772
C27	H52	1.081897
C27	C28	1.387534
C28	H53	1.081438

Total SCF energy

	Value	Units
Total Energy	-1210.08229662	Eh
Nuclear Repulsion	2403.77402225	Eh
Electronic Energy	-3613.85631888	Eh
One Electron Energy	-6418.61267530	Eh
Two Electron Energy	2804.75635642	Eh
Potential Energy	-2414.85693792	Eh
Kinetic Energy	1204.77464130	Eh
Virial Ratio	2.00440552
Dispersion correction	-0.024592471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30938	-20.89779	0.41159
y	22.22820	-22.74045	-0.51225
z	-1.58200	-0.03532	-1.61733
μ [Debye]			4.43727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08229662	Eh
Final Single Point Energy	-1210.1068891
Nuclear Repulsion	2403.77402225	Eh
Dispersion correction	-0.024592471	Eh

Report data

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