Cyphenothrin_RR_CONF329_water

Title:	Cyphenothrin_RR_CONF329_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413483
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_CONF329_water
O	-1.448906	2.261905	0.013226
O	-1.418674	1.963194	-2.196726
O	-0.649696	-2.625791	1.023885
N	-3.684223	2.244323	2.433349
C	1.380481	3.450162	-0.260991
C	1.430814	2.001944	0.109151
C	0.624229	2.444013	-1.111021
C	0.657547	4.407051	0.655667
C	2.566610	4.087294	-0.946067
C	2.599730	1.127172	-0.089834
C	-0.824434	2.220298	-1.176625
C	3.006655	0.157626	0.737899
C	2.348662	-0.201527	2.035303
C	4.199525	-0.684798	0.400060
C	-2.742227	1.676366	0.063210
C	-2.668498	0.177558	-0.125542
C	-3.256488	2.000599	1.393868
C	-1.685434	-0.546302	0.542622
C	-3.547495	-0.459491	-0.987175
C	-1.595737	-1.909647	0.330356
C	-3.447983	-1.831155	-1.181290
C	-2.467310	-2.562406	-0.531306
C	0.459109	-3.076286	0.355818
C	0.887544	-2.547160	-0.855575
C	1.176611	-4.091751	0.978032
C	2.038212	-3.056667	-1.445560
C	2.325154	-4.583062	0.378645
C	2.760127	-4.073796	-0.838948
H	0.816600	1.758372	0.968089
H	1.085860	2.247829	-2.072343
H	-0.097363	3.927980	1.274445
H	1.378498	4.872230	1.330455
H	0.177602	5.206806	0.088914
H	2.257071	4.985519	-1.483063
H	3.315222	4.384260	-0.209473
H	3.048756	3.426056	-1.664719
H	3.163139	1.277934	-1.005986
H	1.877107	-1.185331	1.966089
H	3.094951	-0.276021	2.829688
H	1.591270	0.507384	2.363442
H	3.940837	-1.746685	0.413121
H	4.607829	-0.448946	-0.582278
H	4.993552	-0.552181	1.139597
H	-3.420641	2.122195	-0.671212
H	-0.989259	-0.062546	1.218621
H	-4.303921	0.111727	-1.509839
H	-4.132500	-2.331189	-1.852915
H	-2.381886	-3.630619	-0.685754
H	0.345663	-1.746980	-1.343043
H	0.834140	-4.491088	1.924367
H	2.371249	-2.643450	-2.388703
H	2.879454	-5.374200	0.866457
H	3.655214	-4.462077	-1.305885

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	1.420575
O1	C11	1.344411
O2	C11	1.208234
O3	C23	1.370660
O3	C20	1.374350
N4	C17	1.150165
C5	C9	1.510685
C5	C6	1.495618
C5	C7	1.518817
C5	C8	1.509481
C6	C10	1.473494
C6	H29	1.083679
C6	C7	1.528013
C7	C11	1.467303
C7	H30	1.084311
C8	H33	1.091405
C8	H31	1.087329
C8	H32	1.091559
C9	H35	1.091412
C9	H36	1.089110
C9	H34	1.091324
C10	C12	1.338189
C10	H37	1.086045
C12	C13	1.498400
C12	C14	1.498917
C13	H40	1.088059
C13	H39	1.092494
C13	H38	1.093172
C14	H43	1.093152
C14	H41	1.093021
C14	H42	1.089645
C15	C16	1.512445
C15	H44	1.094708
C15	C17	1.462957
C16	C18	1.391701
C16	C19	1.385958
C18	H45	1.084276
C18	C20	1.382683
C19	C21	1.388901
C19	H46	1.082427
C20	C22	1.388595
C21	C22	1.385253
C21	H47	1.081516
C22	H48	1.082696
C23	C24	1.389606
C23	C25	1.390370
C24	C26	1.389862
C24	H49	1.082381
C25	C27	1.385569
C25	H50	1.082731
C26	C28	1.386972
C26	H51	1.082211
C27	C28	1.389635
C27	H52	1.082178
C28	H53	1.081653

Solvation input


CPCM Dielectric	-0.03697056Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09014858	Eh
Nuclear Repulsion	2624.70228637	Eh
Electronic Energy	-3834.79243495	Eh
One Electron Energy	-6860.51149327	Eh
Two Electron Energy	3025.71905831	Eh
Potential Energy	-2414.78645766	Eh
Kinetic Energy	1204.69630908	Eh
Virial Ratio	2.00447734
Dispersion correction	-0.031642418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.34720	-26.93617	1.41103
y	6.02571	-6.53194	-0.50623
z	-0.13903	-0.89597	-1.03500
μ [Debye]			4.63034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09014858	Eh
Final Single Point Energy	-1210.121791
CPCM Dielectric	-0.03697056	Eh
Nuclear Repulsion	2624.70228637	Eh
Dispersion correction	-0.031642418	Eh

Report data

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