Cyphenothrin_RR_CONF511_gas

Title:	Cyphenothrin_RR_CONF511_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458496
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_CONF511_gas
O	-1.304295	1.946764	0.589903
O	0.148682	1.835882	-1.109706
O	-0.655918	-2.962064	-1.845176
N	-4.606628	2.151703	0.595424
C	2.216310	2.176755	1.235542
C	2.066761	3.457802	0.476350
C	0.831561	2.762250	0.987697
C	2.670556	0.938815	0.502200
C	2.692464	2.231682	2.666543
C	2.449917	4.777632	1.041589
C	-0.096926	2.141605	0.026170
C	3.694877	5.253747	1.075982
C	4.877510	4.493319	0.558421
C	3.998742	6.609277	1.637038
C	-2.278565	1.272291	-0.200688
C	-2.157622	-0.223513	-0.037205
C	-3.577317	1.772561	0.255076
C	-1.504342	-0.956809	-1.013933
C	-2.642902	-0.851443	1.105344
C	-1.329298	-2.327216	-0.850946
C	-2.465410	-2.214285	1.254307
C	-1.808746	-2.962414	0.287070
C	-0.618697	-4.330934	-1.863212
C	-1.746792	-5.057967	-2.216642
C	0.572429	-4.970347	-1.561289
C	-1.675294	-6.441131	-2.263043
C	0.634234	-6.355445	-1.618006
C	-0.487633	-7.093808	-1.962561
H	2.204850	3.356957	-0.597515
H	0.354306	3.186581	1.864560
H	3.759827	0.872847	0.541973
H	2.270876	0.037077	0.969754
H	2.377100	0.931723	-0.544446
H	3.783623	2.241007	2.704243
H	2.343257	3.120586	3.189772
H	2.347153	1.356192	3.218905
H	1.647538	5.397635	1.430695
H	4.615891	3.507698	0.178142
H	5.368093	5.043657	-0.248374
H	5.627532	4.361859	1.342325
H	4.708470	6.540368	2.465141
H	4.460841	7.252018	0.883814
H	3.103906	7.111648	2.001770
H	-2.170612	1.543150	-1.255291
H	-1.111589	-0.473772	-1.899181
H	-3.162901	-0.285476	1.867369
H	-2.842868	-2.711695	2.137555
H	-1.677600	-4.026569	0.428491
H	-2.668337	-4.543325	-2.457195
H	1.441840	-4.384956	-1.292083
H	-2.552461	-7.010777	-2.539670
H	1.564083	-6.857578	-1.386112
H	-0.436409	-8.173364	-2.002308

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	1.424482
O1	C11	1.346662
O2	C11	1.201667
O3	C23	1.369495
O3	C20	1.358295
N4	C17	1.148506
C5	C7	1.523733
C5	C9	1.509140
C5	C8	1.508849
C5	C6	1.496602
C6	H29	1.087393
C6	C10	1.486020
C6	C7	1.506980
C7	H30	1.084766
C7	C11	1.473710
C8	H32	1.091550
C8	H33	1.087030
C8	H31	1.091991
C9	H36	1.091250
C9	H34	1.091850
C9	H35	1.088974
C10	C12	1.333339
C10	H37	1.086103
C12	C14	1.498192
C12	C13	1.498246
C13	H38	1.088350
C13	H39	1.092914
C13	H40	1.092850
C14	H41	1.092802
C14	H43	1.089099
C14	H42	1.092702
C15	C17	1.464496
C15	H44	1.094169
C15	C16	1.509564
C16	C18	1.385098
C16	C19	1.391119
C18	H45	1.082240
C18	C20	1.391122
C19	H46	1.082312
C19	C21	1.382401
C20	C22	1.388678
C21	H47	1.081674
C21	C22	1.387967
C22	H48	1.081492
C23	C25	1.385203
C23	C24	1.387836
C24	C26	1.385788
C24	H49	1.082574
C25	C27	1.387636
C25	H50	1.082141
C26	C28	1.388098
C26	H51	1.081869
C27	H52	1.081911
C27	C28	1.386537
C28	H53	1.081501

Total SCF energy

	Value	Units
Total Energy	-1210.08323066	Eh
Nuclear Repulsion	2416.68704099	Eh
Electronic Energy	-3626.77027165	Eh
One Electron Energy	-6444.40512235	Eh
Two Electron Energy	2817.63485070	Eh
Potential Energy	-2414.85534390	Eh
Kinetic Energy	1204.77211324	Eh
Virial Ratio	2.00440840
Dispersion correction	-0.025373332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.49595	-31.86003	1.63591
y	16.97038	-18.01342	-1.04303
z	11.80225	-11.39383	0.40842
μ [Debye]			5.03952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08323066	Eh
Final Single Point Energy	-1210.10860399
Nuclear Repulsion	2416.68704099	Eh
Dispersion correction	-0.025373332	Eh

Report data

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