Cyphenothrin_RR_CONF317_gas

Title:	Cyphenothrin_RR_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420751
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_CONF317_gas
O	-0.830351	1.824631	-0.224900
O	0.540636	0.521332	-1.414091
O	-1.310360	-3.908128	-0.083204
N	-4.082156	2.304721	-0.028159
C	1.457465	3.888439	-0.334334
C	1.378814	3.222663	0.996471
C	1.465337	2.369364	-0.259075
C	0.254781	4.641579	-0.851370
C	2.766082	4.504181	-0.771959
C	2.498650	3.228093	1.970419
C	0.380488	1.479021	-0.707480
C	2.679636	2.314677	2.925350
C	1.781715	1.130448	3.113395
C	3.814855	2.418732	3.897609
C	-1.906663	0.944325	-0.521077
C	-1.833076	-0.308768	0.317250
C	-3.120913	1.713784	-0.240882
C	-1.634923	-1.528617	-0.307329
C	-1.900927	-0.224832	1.702560
C	-1.483749	-2.676394	0.461025
C	-1.763488	-1.377384	2.457816
C	-1.546457	-2.601429	1.845467
C	-0.591933	-4.080088	-1.233526
C	-1.018877	-5.088012	-2.086270
C	0.544826	-3.338312	-1.530842
C	-0.300340	-5.358778	-3.239787
C	1.245904	-3.613453	-2.695070
C	0.831708	-4.621032	-3.552957
H	0.389622	3.245226	1.444692
H	2.431669	1.919231	-0.454222
H	-0.688101	4.270579	-0.458324
H	0.334571	5.691379	-0.563632
H	0.206236	4.604137	-1.941112
H	2.865182	5.517927	-0.378634
H	3.631859	3.932526	-0.438585
H	2.812650	4.566774	-1.860133
H	3.196873	4.057740	1.912896
H	1.321909	1.148703	4.105239
H	0.981952	1.071382	2.377340
H	2.352716	0.200287	3.055572
H	3.447232	2.489718	4.924347
H	4.450651	1.530864	3.855790
H	4.440307	3.289407	3.705149
H	-1.911619	0.682392	-1.584021
H	-1.572790	-1.578165	-1.386672
H	-2.063496	0.728580	2.189381
H	-1.816947	-1.324096	3.536809
H	-1.427696	-3.502363	2.432671
H	-1.905041	-5.656879	-1.837385
H	0.882774	-2.546009	-0.875731
H	-0.634780	-6.147720	-3.900329
H	2.126081	-3.029072	-2.927410
H	1.386932	-4.829815	-4.457225

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	1.421656
O1	C11	1.348503
O2	C11	1.200881
O3	C20	1.357725
O3	C23	1.367095
N4	C17	1.148236
C5	C6	1.490129
C5	C9	1.511004
C5	C7	1.520958
C5	C8	1.510296
C6	H29	1.086238
C6	C10	1.484128
C6	C7	1.520527
C7	H30	1.083743
C7	C11	1.473321
C8	H31	1.086808
C8	H32	1.091439
C8	H33	1.091465
C9	H36	1.090967
C9	H34	1.091882
C9	H35	1.089724
C10	C12	1.333783
C10	H37	1.085881
C12	C14	1.498278
C12	C13	1.498006
C13	H40	1.092971
C13	H38	1.093393
C13	H39	1.088525
C14	H41	1.092875
C14	H43	1.089177
C14	H42	1.092838
C15	C16	1.509453
C15	H44	1.094753
C15	C17	1.464575
C16	C19	1.389508
C16	C18	1.384700
C18	C20	1.389465
C18	H45	1.082265
C19	H46	1.082782
C19	C21	1.384802
C20	C22	1.387887
C21	H47	1.081630
C21	C22	1.385771
C22	H48	1.081940
C23	C24	1.387575
C23	C25	1.389550
C24	H49	1.082054
C24	C26	1.385717
C25	H50	1.082185
C25	C27	1.386593
C26	H51	1.081941
C26	C28	1.387039
C27	H52	1.081755
C27	C28	1.386630
C28	H53	1.081464

Total SCF energy

	Value	Units
Total Energy	-1210.07958345	Eh
Nuclear Repulsion	2521.77245171	Eh
Electronic Energy	-3731.85203516	Eh
One Electron Energy	-6654.40745515	Eh
Two Electron Energy	2922.55541999	Eh
Potential Energy	-2414.85400427	Eh
Kinetic Energy	1204.77442082	Eh
Virial Ratio	2.00440345
Dispersion correction	-0.027549331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.21485	-22.76175	1.45311
y	19.55290	-19.59457	-0.04166
z	9.87250	-9.55013	0.32237
μ [Debye]			3.78479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07958345	Eh
Final Single Point Energy	-1210.10713278
Nuclear Repulsion	2521.77245171	Eh
Dispersion correction	-0.027549331	Eh

Report data

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