Cyphenothrin_RR_CONF377_gas

Title:	Cyphenothrin_RR_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458447
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF377_gas
O	-0.590479	1.380554	1.405624
O	-0.912352	2.655632	-0.403645
O	0.099910	-2.983838	-0.910483
N	-2.643113	-0.060099	3.574634
C	2.240058	2.338434	-0.513650
C	1.860308	3.724297	-0.113680
C	1.250493	2.555704	0.625136
C	1.767343	1.798624	-1.841076
C	3.587036	1.798933	-0.096906
C	2.819020	4.628574	0.573397
C	-0.176531	2.242359	0.449322
C	2.537284	5.423241	1.606842
C	1.182116	5.511180	2.240123
C	3.583635	6.306132	2.217413
C	-1.900013	0.868581	1.247803
C	-1.953523	-0.222973	0.202841
C	-2.294555	0.351347	2.560625
C	-0.921787	-1.148084	0.123831
C	-3.037672	-0.308935	-0.655161
C	-0.972485	-2.150170	-0.831734
C	-3.085791	-1.326480	-1.596177
C	-2.057917	-2.247909	-1.696077
C	-0.091329	-4.314394	-1.156317
C	-1.085578	-5.043706	-0.516191
C	0.785529	-4.933370	-2.034196
C	-1.198273	-6.401568	-0.769490
C	0.667245	-6.294520	-2.270051
C	-0.326780	-7.032621	-1.645482
H	1.170594	4.212609	-0.798897
H	1.639733	2.344461	1.614670
H	2.510265	2.018982	-2.609704
H	1.645794	0.714421	-1.802099
H	0.822901	2.230421	-2.163327
H	4.353671	2.079120	-0.822253
H	3.902492	2.170263	0.877964
H	3.563861	0.709227	-0.048176
H	3.827131	4.651269	0.168811
H	0.422825	4.943941	1.707359
H	1.209967	5.153186	3.272581
H	0.848374	6.550516	2.282798
H	3.299012	7.358645	2.146454
H	3.707076	6.089229	3.281389
H	4.553423	6.187500	1.735990
H	-2.601670	1.665023	0.977412
H	-0.071071	-1.098030	0.791655
H	-3.836220	0.419548	-0.600833
H	-3.926472	-1.394005	-2.273254
H	-2.095629	-3.029060	-2.444122
H	-1.760649	-4.560127	0.178381
H	1.555923	-4.349169	-2.519923
H	-1.971183	-6.970301	-0.269817
H	1.353757	-6.777029	-2.953004
H	-0.419180	-8.093169	-1.835432

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	1.414886
O1	C11	1.352248
O2	C11	1.199908
O3	C23	1.366523
O3	C20	1.360601
N4	C17	1.148475
C5	C7	1.524231
C5	C9	1.509664
C5	C8	1.508945
C5	C6	1.491577
C6	C7	1.511070
C6	C10	1.486244
C6	H29	1.087969
C7	H30	1.084117
C7	C11	1.471561
C8	H32	1.091691
C8	H31	1.091458
C8	H33	1.087320
C9	H35	1.089849
C9	H34	1.091953
C9	H36	1.091041
C10	H37	1.086505
C10	C12	1.333746
C12	C14	1.499048
C12	C13	1.498419
C13	H39	1.093117
C13	H40	1.092440
C13	H38	1.087254
C14	H41	1.092625
C14	H42	1.092854
C14	H43	1.089188
C15	H44	1.095333
C15	C17	1.465161
C15	C16	1.512051
C16	C18	1.388003
C16	C19	1.385257
C18	H45	1.082687
C18	C20	1.385587
C19	H46	1.082274
C19	C21	1.386804
C20	C22	1.390972
C21	C22	1.384029
C21	H47	1.081544
C22	H48	1.082216
C23	C24	1.389312
C23	C25	1.386608
C24	C26	1.385875
C24	H49	1.082589
C25	C27	1.386488
C25	H50	1.082002
C26	H51	1.081906
C26	C28	1.387476
C27	H52	1.081914
C27	C28	1.386710
C28	H53	1.081379

Total SCF energy

	Value	Units
Total Energy	-1210.08196587	Eh
Nuclear Repulsion	2453.39284506	Eh
Electronic Energy	-3663.47481093	Eh
One Electron Energy	-6517.74094439	Eh
Two Electron Energy	2854.26613346	Eh
Potential Energy	-2414.85912057	Eh
Kinetic Energy	1204.77715470	Eh
Virial Ratio	2.00440315
Dispersion correction	-0.025842025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.04141	-21.32833	0.71308
y	22.25507	-22.26989	-0.01482
z	-2.12335	0.97431	-1.14904
μ [Debye]			3.43754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08196587	Eh
Final Single Point Energy	-1210.1078079
Nuclear Repulsion	2453.39284506	Eh
Dispersion correction	-0.025842025	Eh

Report data

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