Cyphenothrin_RR_CONF274_gas

Title:	Cyphenothrin_RR_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420770
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_CONF274_gas
O	0.159560	0.894986	0.752688
O	-0.986688	2.811684	0.562113
O	-1.527853	-3.523877	-1.984875
N	-0.275624	-1.483625	3.013362
C	1.446656	3.599412	-1.255529
C	1.595997	4.233122	0.084844
C	1.337858	2.742614	-0.001047
C	0.225117	3.910403	-2.085085
C	2.684226	3.352558	-2.085113
C	2.907418	4.742897	0.562800
C	0.045042	2.204002	0.451981
C	3.413708	4.584016	1.786498
C	2.719896	3.839202	2.885382
C	4.747827	5.159316	2.155121
C	-1.019746	0.219161	1.176988
C	-1.701457	-0.460237	0.014056
C	-0.592216	-0.734155	2.203087
C	-1.279709	-1.711831	-0.415213
C	-2.724278	0.203642	-0.651411
C	-1.901621	-2.309196	-1.503720
C	-3.323535	-0.395571	-1.748697
C	-2.923463	-1.650097	-2.175215
C	-1.081759	-4.488396	-1.121979
C	0.063809	-5.186104	-1.471236
C	-1.775437	-4.801754	0.039915
C	0.516638	-6.207731	-0.649570
C	-1.305272	-5.816593	0.857413
C	-0.160256	-6.523278	0.518473
H	0.729182	4.805623	0.407666
H	2.185306	2.093338	0.185147
H	-0.034201	3.070392	-2.732039
H	-0.646970	4.153241	-1.483494
H	0.432984	4.767905	-2.727652
H	2.521024	2.526992	-2.779348
H	2.932745	4.236422	-2.676106
H	3.553230	3.108073	-1.474666
H	3.481558	5.320082	-0.156820
H	1.722122	3.504194	2.613374
H	3.298638	2.963509	3.189593
H	2.626124	4.469908	3.772467
H	5.215772	5.680013	1.320695
H	4.655351	5.865700	2.983575
H	5.432513	4.376172	2.489966
H	-1.713423	0.923122	1.646236
H	-0.480879	-2.227874	0.104207
H	-3.044717	1.181869	-0.319285
H	-4.122118	0.114581	-2.270259
H	-3.398357	-2.127567	-3.022079
H	0.589982	-4.929447	-2.381171
H	-2.673130	-4.259139	0.307001
H	1.410462	-6.752500	-0.923035
H	-1.841944	-6.056403	1.765503
H	0.200919	-7.314320	1.161246

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	1.347984
O1	C15	1.423915
O2	C11	1.202445
O3	C23	1.368900
O3	C20	1.358920
N4	C17	1.148251
C5	C8	1.508985
C5	C9	1.510207
C5	C7	1.523045
C5	C6	1.490131
C6	C10	1.485980
C6	H29	1.087814
C6	C7	1.515133
C7	H30	1.083695
C7	C11	1.471975
C8	H33	1.091518
C8	H32	1.086930
C8	H31	1.091519
C9	H34	1.090943
C9	H36	1.089764
C9	H35	1.091902
C10	H37	1.086569
C10	C12	1.333795
C12	C14	1.498908
C12	C13	1.497888
C13	H39	1.092852
C13	H38	1.087093
C13	H40	1.092476
C14	H41	1.089204
C14	H42	1.092642
C14	H43	1.092809
C15	C16	1.509544
C15	H44	1.094049
C15	C17	1.464402
C16	C19	1.389152
C16	C18	1.388752
C18	H45	1.083617
C18	C20	1.388693
C19	H46	1.081627
C19	C21	1.386435
C20	C22	1.389057
C21	H47	1.081673
C21	C22	1.384128
C22	H48	1.081980
C23	C24	1.386039
C23	C25	1.389021
C24	C26	1.387051
C24	H49	1.081995
C25	C27	1.385372
C25	H50	1.082413
C26	H51	1.081886
C26	C28	1.386391
C27	C28	1.387568
C27	H52	1.081736
C28	H53	1.081366

Total SCF energy

	Value	Units
Total Energy	-1210.08344454	Eh
Nuclear Repulsion	2447.59793904	Eh
Electronic Energy	-3657.68138358	Eh
One Electron Energy	-6506.37284911	Eh
Two Electron Energy	2848.69146553	Eh
Potential Energy	-2414.85222576	Eh
Kinetic Energy	1204.76878122	Eh
Virial Ratio	2.00441136
Dispersion correction	-0.025500788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27863	-20.95335	0.32528
y	28.04551	-27.47566	0.56985
z	-1.01386	0.18429	-0.82958
μ [Debye]			2.68846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08344454	Eh
Final Single Point Energy	-1210.10894532
Nuclear Repulsion	2447.59793904	Eh
Dispersion correction	-0.025500788	Eh

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