Cyphenothrin_RR_CONF414_gas

Title:	Cyphenothrin_RR_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420718
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_CONF414_gas
O	-1.254984	2.092387	0.365078
O	0.364817	1.578688	-1.089143
O	-0.610233	-3.318905	-1.321507
N	-4.545869	1.860502	0.345260
C	2.112276	2.656708	1.329942
C	2.115801	3.621285	0.182833
C	0.800607	3.108099	0.703933
C	2.615562	1.250542	1.113421
C	2.388295	3.185498	2.716153
C	2.452342	5.057651	0.357003
C	-0.000742	2.185615	-0.120177
C	3.683125	5.564874	0.282363
C	4.900072	4.729072	0.025818
C	3.932668	7.033049	0.446375
C	-2.108381	1.159304	-0.282081
C	-1.820808	-0.255384	0.159052
C	-3.470355	1.561708	0.075785
C	-1.369774	-1.179646	-0.766852
C	-1.986286	-0.617600	1.491081
C	-1.087185	-2.479111	-0.365746
C	-1.692572	-1.912115	1.881497
C	-1.241491	-2.849653	0.963557
C	-0.862291	-4.660169	-1.245616
C	-2.148864	-5.151050	-1.059161
C	0.205560	-5.525594	-1.424560
C	-2.356574	-6.521278	-1.051071
C	-0.018199	-6.894386	-1.424636
C	-1.296027	-7.397648	-1.233594
H	2.407674	3.183488	-0.768079
H	0.214159	3.785195	1.316241
H	2.493016	0.907147	0.088923
H	3.679063	1.201666	1.355564
H	2.098702	0.545241	1.767395
H	3.464322	3.254798	2.887644
H	1.971976	4.179057	2.876812
H	1.971451	2.518509	3.472698
H	1.625379	5.735886	0.546531
H	5.382764	5.023624	-0.909533
H	5.642035	4.873165	0.815073
H	4.679468	3.664925	-0.032462
H	4.396672	7.455074	-0.448503
H	3.014145	7.586163	0.638530
H	4.620650	7.225124	1.273381
H	-2.010706	1.234847	-1.369860
H	-1.218862	-0.898493	-1.801190
H	-2.344978	0.101660	2.216136
H	-1.812934	-2.202096	2.916670
H	-1.012007	-3.856957	1.285709
H	-2.981049	-4.471013	-0.928104
H	1.199239	-5.123461	-1.571645
H	-3.358322	-6.904699	-0.909085
H	0.814816	-7.569278	-1.569826
H	-1.466778	-8.465566	-1.232545

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	1.348068
O1	C15	1.420474
O2	C11	1.200370
O3	C23	1.366851
O3	C20	1.358755
N4	C17	1.148314
C5	C6	1.498760
C5	C8	1.509133
C5	C9	1.509101
C5	C7	1.521879
C6	C10	1.485511
C6	H29	1.086780
C6	C7	1.504872
C7	H30	1.085035
C7	C11	1.473870
C8	H32	1.091813
C8	H33	1.091914
C8	H31	1.087444
C9	H34	1.091808
C9	H36	1.091327
C9	H35	1.089170
C10	C12	1.333294
C10	H37	1.086182
C12	C14	1.498235
C12	C13	1.498446
C13	H40	1.088334
C13	H38	1.092993
C13	H39	1.092792
C14	H42	1.089286
C14	H43	1.092772
C14	H41	1.092800
C15	C16	1.509516
C15	H44	1.094765
C15	C17	1.464572
C16	C19	1.390282
C16	C18	1.383832
C18	H45	1.082440
C18	C20	1.389011
C19	C21	1.383641
C19	H46	1.082451
C20	C22	1.388581
C21	H47	1.081739
C21	C22	1.387467
C22	H48	1.082177
C23	C24	1.389604
C23	C25	1.386105
C24	C26	1.385905
C24	H49	1.082663
C25	C27	1.386961
C25	H50	1.082009
C26	H51	1.081975
C26	C28	1.387840
C27	C28	1.386584
C27	H52	1.081884
C28	H53	1.081483

Total SCF energy

	Value	Units
Total Energy	-1210.08268260	Eh
Nuclear Repulsion	2410.18874940	Eh
Electronic Energy	-3620.27143200	Eh
One Electron Energy	-6431.39224452	Eh
Two Electron Energy	2811.12081251	Eh
Potential Energy	-2414.86217551	Eh
Kinetic Energy	1204.77949291	Eh
Virial Ratio	2.00440179
Dispersion correction	-0.025355499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.91302	-30.35230	1.56072
y	21.39997	-21.98566	-0.58569
z	10.07375	-9.50282	0.57094
μ [Debye]			4.47879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0826826	Eh
Final Single Point Energy	-1210.1080381
Nuclear Repulsion	2410.1887494	Eh
Dispersion correction	-0.025355499	Eh

Report data

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