Cyphenothrin_RR_CONF43_water

Title:	Cyphenothrin_RR_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458897
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_CONF43_water
O	-1.144555	1.783099	0.204317
O	-1.326344	1.883988	-2.015649
O	-1.403300	-3.339574	0.118552
N	-3.143763	1.685534	2.815926
C	1.450714	3.388330	-0.223984
C	1.739189	1.953811	0.098616
C	0.792420	2.287886	-1.042486
C	0.653013	4.206133	0.762298
C	2.478709	4.213859	-0.959450
C	3.027402	1.309229	-0.224376
C	-0.642811	1.976530	-1.023694
C	3.750616	0.526164	0.583363
C	3.368492	0.148003	1.981167
C	5.049657	-0.057349	0.115354
C	-2.519810	1.441808	0.289272
C	-2.796648	0.031185	-0.177020
C	-2.853086	1.582642	1.708013
C	-1.940804	-0.993703	0.204397
C	-3.904190	-0.226177	-0.971359
C	-2.193164	-2.282162	-0.243013
C	-4.158239	-1.526034	-1.384574
C	-3.300961	-2.556552	-1.033636
C	-0.036288	-3.202543	0.139687
C	0.652853	-2.478846	-0.826368
C	0.644073	-3.879404	1.141730
C	2.039497	-2.439687	-0.779083
C	2.030798	-3.841648	1.168315
C	2.733593	-3.122603	0.211409
H	1.252432	1.600048	1.000098
H	1.201262	2.175145	-2.040664
H	1.338513	4.766032	1.400932
H	0.018983	4.931613	0.249036
H	0.023929	3.607583	1.417045
H	3.223300	4.601351	-0.261447
H	3.004943	3.654367	-1.731138
H	2.002457	5.069159	-1.441856
H	3.416636	1.499229	-1.220350
H	2.486678	0.664486	2.354398
H	3.177499	-0.926869	2.046222
H	4.189964	0.355477	2.670977
H	5.880019	0.293915	0.733523
H	5.045707	-1.146924	0.200548
H	5.268187	0.199502	-0.920835
H	-3.141758	2.152168	-0.265132
H	-1.086588	-0.792698	0.840146
H	-4.561031	0.581261	-1.268086
H	-5.019404	-1.736609	-2.004093
H	-3.487082	-3.568392	-1.369962
H	0.124809	-1.956357	-1.613858
H	0.092267	-4.437347	1.887487
H	2.578720	-1.878181	-1.530940
H	2.561659	-4.374684	1.946054
H	3.814598	-3.095268	0.236130

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	1.340587
O1	C15	1.419515
O2	C11	1.208204
O3	C20	1.368479
O3	C23	1.374025
N4	C17	1.150022
C5	C7	1.521274
C5	C6	1.498377
C5	C9	1.509696
C5	C8	1.509265
C6	C7	1.519898
C6	C10	1.476246
C6	H29	1.083859
C7	H30	1.084538
C7	C11	1.468735
C8	H32	1.091674
C8	H33	1.087521
C8	H31	1.091444
C9	H35	1.088786
C9	H36	1.091361
C9	H34	1.091684
C10	C12	1.337412
C10	H37	1.086079
C12	C13	1.497625
C12	C14	1.499009
C13	H40	1.092566
C13	H39	1.093645
C13	H38	1.087958
C14	H42	1.092908
C14	H43	1.089686
C14	H41	1.093170
C15	C17	1.464149
C15	H44	1.094895
C15	C16	1.511266
C16	C19	1.387032
C16	C18	1.388648
C18	C20	1.387079
C18	H45	1.083635
C19	H46	1.082332
C19	C21	1.387413
C20	C22	1.388376
C21	C22	1.385659
C21	H47	1.081550
C22	H48	1.082394
C23	C25	1.387488
C23	C24	1.389933
C24	H49	1.082574
C24	C26	1.388002
C25	H50	1.082564
C25	C27	1.387494
C26	H51	1.082284
C26	C28	1.388963
C27	H52	1.082044
C27	C28	1.388026
C28	H53	1.081633

Solvation input


CPCM Dielectric	-0.03778190Eh
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	-1210.09193039	Eh
Nuclear Repulsion	2600.00418218	Eh
Electronic Energy	-3810.09611257	Eh
One Electron Energy	-6811.16809571	Eh
Two Electron Energy	3001.07198314	Eh
Potential Energy	-2414.79524265	Eh
Kinetic Energy	1204.70331226	Eh
Virial Ratio	2.00447298
Dispersion correction	-0.029982368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.23528	-29.70468	1.53060
y	11.57988	-11.37720	0.20268
z	0.73178	-1.51037	-0.77859
μ [Debye]			4.39519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09193039	Eh
Final Single Point Energy	-1210.12191276
CPCM Dielectric	-0.0377819	Eh
Nuclear Repulsion	2600.00418218	Eh
Dispersion correction	-0.029982368	Eh

Report data

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