Cyphenothrin_RR_CONF86_gas

Title:	Cyphenothrin_RR_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420621
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_CONF86_gas
O	-1.145405	1.819529	0.432945
O	-1.343494	2.543697	-1.671158
O	-1.133967	-3.356231	0.178559
N	-3.338924	1.310992	2.860139
C	1.630891	3.067564	0.491416
C	1.753244	1.643851	0.058256
C	0.802292	2.569250	-0.679586
C	1.014441	3.391433	1.831304
C	2.730300	4.031889	0.106651
C	2.979894	1.132880	-0.604815
C	-0.652884	2.334210	-0.712214
C	3.049939	0.453582	-1.751686
C	1.865424	0.087439	-2.593987
C	4.370346	-0.006764	-2.293046
C	-2.488119	1.359624	0.390270
C	-2.564958	-0.010631	-0.238537
C	-2.948930	1.336355	1.780018
C	-1.808336	-1.043538	0.302011
C	-3.349708	-0.221971	-1.359992
C	-1.830060	-2.292522	-0.300552
C	-3.387114	-1.483994	-1.935714
C	-2.625772	-2.516461	-1.419018
C	0.071088	-3.179506	0.799483
C	1.043411	-2.321624	0.299462
C	0.320129	-3.943507	1.929598
C	2.265942	-2.228896	0.946386
C	1.552154	-3.851060	2.559219
C	2.526902	-2.991350	2.075988
H	1.266833	0.932601	0.722875
H	1.147518	2.912953	-1.647799
H	0.320047	2.634260	2.183882
H	1.805590	3.480007	2.577979
H	0.486681	4.346127	1.801315
H	3.532692	4.013431	0.846815
H	3.169686	3.798220	-0.862856
H	2.345910	5.052019	0.062590
H	3.908143	1.324729	-0.072141
H	0.910612	0.344184	-2.142268
H	1.915409	0.580604	-3.568031
H	1.860939	-0.986447	-2.796348
H	4.397146	-1.095098	-2.387724
H	4.544043	0.395739	-3.293941
H	5.203368	0.297083	-1.660443
H	-3.122597	2.059028	-0.162883
H	-1.208673	-0.875207	1.188590
H	-3.918808	0.592254	-1.788276
H	-4.000182	-1.659502	-2.809193
H	-2.639884	-3.498556	-1.872753
H	0.857101	-1.730129	-0.587685
H	-0.447392	-4.607644	2.304560
H	3.014827	-1.553575	0.553246
H	1.744522	-4.450650	3.439040
H	3.484120	-2.918091	2.573949

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	1.419935
O1	C11	1.348652
O2	C11	1.200167
O3	C20	1.358517
O3	C23	1.367090
N4	C17	1.148651
C5	C8	1.510034
C5	C9	1.512173
C5	C6	1.493170
C5	C7	1.518598
C6	C10	1.485067
C6	H29	1.088205
C6	C7	1.518250
C7	C11	1.474397
C7	H30	1.083858
C8	H32	1.091460
C8	H33	1.091270
C8	H31	1.086188
C9	H36	1.091037
C9	H34	1.091795
C9	H35	1.089773
C10	C12	1.334790
C10	H37	1.087287
C12	C14	1.499488
C12	C13	1.498869
C13	H40	1.092795
C13	H39	1.092919
C13	H38	1.087030
C14	H41	1.092773
C14	H42	1.092689
C14	H43	1.089236
C15	C16	1.509603
C15	C17	1.464339
C15	H44	1.094398
C16	C18	1.389808
C16	C19	1.384976
C18	C20	1.386908
C18	H45	1.083491
C19	C21	1.387644
C19	H46	1.081788
C20	C22	1.390781
C21	H47	1.081490
C21	C22	1.382969
C22	H48	1.081936
C23	C25	1.386679
C23	C24	1.389746
C24	C26	1.386251
C24	H49	1.082408
C25	H50	1.082018
C25	C27	1.386670
C26	C28	1.387601
C26	H51	1.082334
C27	C28	1.386632
C27	H52	1.081942
C28	H53	1.081480

Total SCF energy

	Value	Units
Total Energy	-1210.07914465	Eh
Nuclear Repulsion	2622.95575736	Eh
Electronic Energy	-3833.03490200	Eh
One Electron Energy	-6856.52303941	Eh
Two Electron Energy	3023.48813741	Eh
Potential Energy	-2414.84719392	Eh
Kinetic Energy	1204.76804927	Eh
Virial Ratio	2.00440840
Dispersion correction	-0.031112750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.48960	-27.10167	1.38793
y	9.60120	-9.82912	-0.22792
z	-7.67997	6.79179	-0.88818
μ [Debye]			4.22823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07914465	Eh
Final Single Point Energy	-1210.1102574
Nuclear Repulsion	2622.95575736	Eh
Dispersion correction	-0.031112750	Eh

Report data

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