Cyphenothrin_RR_CONF2_water

Title:	Cyphenothrin_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413502
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_CONF2_water
O	-1.191996	1.898666	0.048741
O	-1.124598	1.389172	-2.123192
O	-0.980494	-3.101435	0.458290
N	-3.431447	2.410671	2.405466
C	1.534564	3.219892	-0.421723
C	1.660053	1.909925	0.285703
C	0.895805	1.982277	-1.034323
C	0.688897	4.306030	0.198971
C	2.707185	3.778840	-1.192146
C	2.918536	1.142845	0.362322
C	-0.548593	1.734473	-1.118649
C	3.213452	0.202406	1.267445
C	2.284186	-0.279703	2.339460
C	4.553847	-0.468834	1.263982
C	-2.558982	1.542145	0.099945
C	-2.779542	0.046264	0.009535
C	-3.030831	2.039101	1.393471
C	-1.762597	-0.833007	0.347285
C	-4.012471	-0.427898	-0.418768
C	-1.968749	-2.195053	0.178835
C	-4.221091	-1.794392	-0.518900
C	-3.195061	-2.685793	-0.240484
C	0.279460	-2.930429	-0.058732
C	0.549479	-2.165002	-1.187868
C	1.299736	-3.617340	0.587657
C	1.855495	-2.083901	-1.653269
C	2.595549	-3.535798	0.101730
C	2.883088	-2.764541	-1.017016
H	1.019178	1.821375	1.155036
H	1.413520	1.601727	-1.907496
H	0.181832	4.893816	-0.568357
H	-0.060438	3.934131	0.893619
H	1.333666	4.987091	0.757259
H	3.262442	3.019415	-1.740424
H	2.361153	4.516494	-1.918157
H	3.402195	4.280900	-0.516466
H	3.672485	1.373053	-0.384073
H	2.772300	-0.252491	3.316432
H	1.359182	0.288133	2.413810
H	2.015752	-1.323931	2.158763
H	5.167468	-0.164957	0.416091
H	5.104429	-0.236433	2.179676
H	4.450644	-1.556146	1.236776
H	-3.136946	2.050438	-0.679392
H	-0.806055	-0.476192	0.710608
H	-4.801236	0.266247	-0.679773
H	-5.180673	-2.170394	-0.846565
H	-3.342736	-3.751977	-0.353705
H	-0.233605	-1.633605	-1.712226
H	1.077217	-4.212442	1.464298
H	2.062563	-1.482232	-2.528594
H	3.385725	-4.073222	0.609493
H	3.897153	-2.693439	-1.386438

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	1.413641
O1	C11	1.343029
O2	C11	1.208355
O3	C23	1.372603
O3	C20	1.369771
N4	C17	1.150083
C5	C9	1.510303
C5	C6	1.494059
C5	C7	1.521507
C5	C8	1.510003
C6	C10	1.475826
C6	H29	1.083652
C6	C7	1.527016
C7	C11	1.467925
C7	H30	1.084102
C8	H32	1.087358
C8	H31	1.091513
C8	H33	1.091447
C9	H36	1.091626
C9	H34	1.088873
C9	H35	1.091313
C10	H37	1.085606
C10	C12	1.338151
C12	C13	1.498393
C12	C14	1.499078
C13	H38	1.092461
C13	H40	1.093216
C13	H39	1.087933
C14	H41	1.089858
C14	H43	1.092538
C14	H42	1.093456
C15	C17	1.463836
C15	H44	1.095340
C15	C16	1.514754
C16	C18	1.386135
C16	C19	1.388664
C18	C20	1.387820
C18	H45	1.083648
C19	H46	1.082641
C19	C21	1.385949
C20	C22	1.385819
C21	C22	1.387389
C21	H47	1.081452
C22	H48	1.082301
C23	C24	1.390589
C23	C25	1.389471
C24	H49	1.081922
C24	C26	1.388832
C25	H50	1.082664
C25	C27	1.386328
C26	H51	1.082163
C26	C28	1.387096
C27	H52	1.082140
C27	C28	1.388924
C28	H53	1.081599

Solvation input


CPCM Dielectric	-0.03729326Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09040500	Eh
Nuclear Repulsion	2648.58679509	Eh
Electronic Energy	-3858.67720009	Eh
One Electron Energy	-6908.28393650	Eh
Two Electron Energy	3049.60673642	Eh
Potential Energy	-2414.79162670	Eh
Kinetic Energy	1204.70122170	Eh
Virial Ratio	2.00447346
Dispersion correction	-0.032513345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.43359	-27.10055	1.33304
y	8.51139	-8.57732	-0.06593
z	1.64782	-2.38228	-0.73446
μ [Debye]			3.87220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.090405	Eh
Final Single Point Energy	-1210.12291834
CPCM Dielectric	-0.03729326	Eh
Nuclear Repulsion	2648.58679509	Eh
Dispersion correction	-0.032513345	Eh

Report data

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