Cyphenothrin_RR_CONF298_gas

Title:	Cyphenothrin_RR_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458424
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_CONF298_gas
O	-1.083746	1.386141	-0.369578
O	-1.062766	3.370146	0.655637
O	-1.384093	-3.649913	-0.824590
N	-1.911022	0.832299	2.877928
C	1.589706	3.938653	-0.893898
C	1.982412	3.060915	0.245875
C	0.823042	2.656066	-0.658529
C	0.968611	5.284467	-0.606261
C	2.455905	3.940140	-2.132735
C	3.228659	2.251911	0.240151
C	-0.517966	2.575284	-0.058884
C	3.327366	0.980494	0.633189
C	2.174145	0.170924	1.144309
C	4.635419	0.250230	0.581707
C	-2.285793	1.049729	0.294537
C	-2.734641	-0.298781	-0.213278
C	-2.064257	0.962342	1.746747
C	-1.807807	-1.332612	-0.289245
C	-4.059280	-0.509718	-0.552781
C	-2.221703	-2.588330	-0.703570
C	-4.460569	-1.772540	-0.971100
C	-3.553386	-2.810993	-1.046649
C	-0.134849	-3.600324	-0.264174
C	0.025374	-3.565068	1.114737
C	0.966102	-3.635504	-1.104687
C	1.304064	-3.569432	1.649132
C	2.241659	-3.648287	-0.557429
C	2.415015	-3.612956	0.817735
H	1.666614	3.427682	1.220400
H	1.046973	1.847103	-1.344068
H	0.286847	5.578454	-1.406487
H	0.414078	5.308008	0.327724
H	1.754771	6.040190	-0.550457
H	3.285734	4.640308	-2.018126
H	2.878332	2.958961	-2.349589
H	1.877329	4.254042	-3.002921
H	4.127618	2.758547	-0.100749
H	1.921628	-0.632670	0.446582
H	2.437891	-0.317235	2.084912
H	1.278530	0.759075	1.325793
H	4.940647	-0.076355	1.578995
H	4.550833	-0.653149	-0.028574
H	5.435580	0.863282	0.168797
H	-3.060021	1.803280	0.116937
H	-0.773956	-1.152459	-0.024754
H	-4.777825	0.297482	-0.490728
H	-5.494069	-1.947709	-1.237562
H	-3.861854	-3.796382	-1.369912
H	-0.840974	-3.536468	1.763198
H	0.819993	-3.664001	-2.176471
H	1.430256	-3.541977	2.723184
H	3.101842	-3.684534	-1.212733
H	3.410213	-3.620445	1.241348

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	1.353033
O1	C15	1.413909
O2	C11	1.199647
O3	C20	1.357643
O3	C23	1.370086
N4	C17	1.148896
C5	C8	1.509871
C5	C9	1.511628
C5	C6	1.491216
C5	C7	1.512680
C6	C10	1.485817
C6	H29	1.088093
C6	C7	1.525119
C7	C11	1.471191
C7	H30	1.083757
C8	H33	1.091915
C8	H31	1.091601
C8	H32	1.086457
C9	H34	1.091781
C9	H35	1.090038
C9	H36	1.091104
C10	H37	1.086748
C10	C12	1.334437
C12	C13	1.498855
C12	C14	1.498979
C13	H39	1.092060
C13	H40	1.086731
C13	H38	1.093778
C14	H43	1.089305
C14	H42	1.093477
C14	H41	1.092888
C15	H44	1.094902
C15	C17	1.471607
C15	C16	1.509245
C16	C19	1.383628
C16	C18	1.390539
C18	H45	1.082247
C18	C20	1.385569
C19	H46	1.082464
C19	C21	1.389512
C20	C22	1.393076
C21	C22	1.380968
C21	H47	1.081577
C22	H48	1.081963
C23	C24	1.388636
C23	C25	1.385566
C24	H49	1.082533
C24	C26	1.385873
C25	H50	1.082072
C25	C27	1.388056
C26	H51	1.081788
C26	C28	1.388282
C27	H52	1.081967
C27	C28	1.386498
C28	H53	1.081630

Total SCF energy

	Value	Units
Total Energy	-1210.07963081	Eh
Nuclear Repulsion	2566.50411316	Eh
Electronic Energy	-3776.58374397	Eh
One Electron Energy	-6744.02806312	Eh
Two Electron Energy	2967.44431915	Eh
Potential Energy	-2414.84076660	Eh
Kinetic Energy	1204.76113578	Eh
Virial Ratio	2.00441456
Dispersion correction	-0.029316905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29490	-25.61429	0.68062
y	13.23280	-13.75803	-0.52523
z	-4.56059	3.16919	-1.39140
μ [Debye]			4.15730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07963081	Eh
Final Single Point Energy	-1210.10894772
Nuclear Repulsion	2566.50411316	Eh
Dispersion correction	-0.029316905	Eh

Report data

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