Cyphenothrin_RR_CONF671_gas

Title:	Cyphenothrin_RR_CONF671_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458534
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_CONF671_gas
O	-0.408276	1.451503	0.084268
O	-1.099626	3.530954	0.533383
O	-0.039980	-3.453958	-0.744445
N	-2.107637	0.681527	2.897958
C	1.600092	4.237402	-0.967075
C	1.732598	4.448511	0.500907
C	1.198210	3.124670	-0.008078
C	0.549296	5.011019	-1.725000
C	2.840572	3.958196	-1.781185
C	3.052739	4.508609	1.179419
C	-0.211731	2.780004	0.235236
C	3.302096	4.050709	2.407070
C	2.268350	3.386383	3.263726
C	4.661985	4.173909	3.024543
C	-1.715535	0.964552	0.325054
C	-1.875256	-0.367253	-0.364284
C	-1.928735	0.820932	1.771821
C	-0.895163	-1.341160	-0.238674
C	-3.024919	-0.621437	-1.097179
C	-1.062600	-2.567474	-0.864067
C	-3.185208	-1.853963	-1.711418
C	-2.209991	-2.830578	-1.606348
C	-0.293291	-4.796627	-0.817268
C	0.449332	-5.550291	-1.712001
C	-1.225990	-5.400355	0.016475
C	0.260052	-6.923539	-1.767756
C	-1.412463	-6.771405	-0.056434
C	-0.672303	-7.537882	-0.945945
H	0.960768	5.082997	0.930568
H	1.878540	2.281655	0.025964
H	0.220791	4.461767	-2.609250
H	-0.327647	5.238084	-1.123349
H	0.969410	5.959054	-2.065410
H	3.579996	3.378651	-1.229004
H	2.588338	3.400578	-2.684351
H	3.314357	4.891756	-2.091331
H	3.858438	4.991890	0.634300
H	2.197261	3.882786	4.234230
H	1.275117	3.387702	2.821068
H	2.542898	2.348485	3.468649
H	5.379491	4.638864	2.349597
H	4.624298	4.770300	3.939370
H	5.052798	3.193896	3.309093
H	-2.467330	1.666858	-0.047489
H	0.003088	-1.160702	0.337670
H	-3.792310	0.136118	-1.191813
H	-4.076874	-2.054991	-2.289658
H	-2.340727	-3.783558	-2.101637
H	1.172403	-5.061578	-2.351670
H	-1.795066	-4.805847	0.719922
H	0.842004	-7.513281	-2.463448
H	-2.136448	-7.243595	0.594311
H	-0.819702	-8.608206	-0.994390

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	1.351420
O1	C15	1.415636
O2	C11	1.200490
O3	C20	1.358645
O3	C23	1.368294
N4	C17	1.148749
C5	C9	1.509809
C5	C6	1.488992
C5	C8	1.509008
C5	C7	1.522943
C6	H29	1.087613
C6	C10	1.485518
C6	C7	1.515649
C7	H30	1.083828
C7	C11	1.471710
C8	H31	1.091555
C8	H33	1.091396
C8	H32	1.087461
C9	H36	1.091878
C9	H35	1.090994
C9	H34	1.089736
C10	C12	1.333783
C10	H37	1.086216
C12	C14	1.498582
C12	C13	1.497938
C13	H40	1.092979
C13	H39	1.087410
C13	H38	1.092405
C14	H42	1.092708
C14	H41	1.089289
C14	H43	1.092762
C15	C17	1.469427
C15	C16	1.508112
C15	H44	1.094174
C16	C18	1.387391
C16	C19	1.386892
C18	H45	1.082401
C18	C20	1.386722
C19	H46	1.082467
C19	C21	1.386399
C20	C22	1.391658
C21	C22	1.384148
C21	H47	1.081592
C22	H48	1.081931
C23	C25	1.389080
C23	C24	1.385657
C24	H49	1.082058
C24	C26	1.387352
C25	C27	1.385592
C25	H50	1.082647
C26	H51	1.081874
C26	C28	1.386390
C27	H52	1.081937
C27	C28	1.388003
C28	H53	1.081511

Total SCF energy

	Value	Units
Total Energy	-1210.08249980	Eh
Nuclear Repulsion	2397.67102522	Eh
Electronic Energy	-3607.75352502	Eh
One Electron Energy	-6406.41071691	Eh
Two Electron Energy	2798.65719190	Eh
Potential Energy	-2414.85463168	Eh
Kinetic Energy	1204.77213188	Eh
Virial Ratio	2.00440778
Dispersion correction	-0.024404322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.57568	-20.96117	0.61451
y	22.27685	-22.96416	-0.68732
z	-0.08387	-1.46196	-1.54582
μ [Debye]			4.57495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0824998	Eh
Final Single Point Energy	-1210.10690412
Nuclear Repulsion	2397.67102522	Eh
Dispersion correction	-0.024404322	Eh

Report data

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