Cyphenothrin_RS_CONF25_water

Title:	Cyphenothrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459052
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF25_water
O	-2.570522	3.244532	1.181494
O	-1.105380	-1.441176	-0.944878
O	-2.549533	-0.897147	0.672906
O	3.695332	-0.341238	1.021996
N	0.527888	-4.187878	-1.755257
C	-2.910893	1.741611	-0.756097
C	-3.871665	0.890071	-1.507679
C	-2.436591	0.412200	-1.332073
C	-2.987015	1.959406	0.722280
C	-1.795101	2.103228	1.560396
C	-5.021153	0.192481	-0.823871
C	-4.211322	1.324351	-2.913992
C	-2.081546	-0.677240	-0.417563
C	-1.871499	1.733593	3.016057
C	-0.414786	2.026347	0.965862
C	-0.588629	-2.483342	-0.119242
C	0.400898	-1.949198	0.887262
C	0.033831	-3.425392	-1.050448
C	1.600474	-1.401524	0.444938
C	0.080389	-1.956658	2.237115
C	2.477447	-0.854437	1.370228
C	0.972339	-1.412037	3.150914
C	2.165554	-0.854127	2.724843
C	3.870647	0.232530	-0.216323
C	2.996552	1.197691	-0.698849
C	4.988326	-0.144269	-0.944272
C	3.247149	1.778863	-1.932734
C	5.234263	0.455821	-2.171973
C	4.363383	1.412284	-2.673800
H	-2.516495	2.594396	-1.299125
H	-1.811344	0.475639	-2.214077
H	-3.891458	1.600712	1.210196
H	-5.894699	0.846303	-0.833621
H	-5.286678	-0.715657	-1.366986
H	-4.835426	-0.084999	0.209592
H	-3.370167	1.814601	-3.404766
H	-5.045946	2.027419	-2.901023
H	-4.504851	0.469226	-3.524945
H	-2.893830	1.768874	3.392678
H	-1.259572	2.405786	3.620463
H	-1.492481	0.721646	3.166020
H	-0.388851	2.310593	-0.085208
H	-0.025095	1.010435	1.052658
H	0.268373	2.681704	1.509503
H	-1.393096	-3.022670	0.389816
H	1.849025	-1.410877	-0.610026
H	-0.854004	-2.384488	2.574900
H	0.731338	-1.412538	4.205333
H	2.858788	-0.425724	3.437328
H	2.131182	1.499158	-0.122262
H	5.661836	-0.895548	-0.552265
H	2.564846	2.527884	-2.312139
H	6.107850	0.164127	-2.739701
H	4.553784	1.871962	-3.634290

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	C9	1.426847
O1	C10	1.430881
O2	C13	1.347056
O2	C16	1.426470
O3	C13	1.206853
O4	C21	1.366705
O4	C24	1.376001
N5	C18	1.149884
C6	C9	1.496271
C6	H30	1.085206
C6	C7	1.487642
C6	C8	1.524482
C7	C12	1.510524
C7	C8	1.522707
C7	C11	1.508492
C8	C13	1.466037
C8	H31	1.083000
C9	H32	1.088458
C9	C10	1.464166
C10	C15	1.504876
C10	C14	1.503800
C11	H33	1.091174
C11	H34	1.090959
C11	H35	1.086064
C12	H36	1.090296
C12	H37	1.091362
C12	H38	1.091174
C14	H40	1.091606
C14	H39	1.090068
C14	H41	1.090954
C15	H44	1.091671
C15	H42	1.089136
C15	H43	1.091545
C16	H45	1.094158
C16	C18	1.463578
C16	C17	1.509147
C17	C19	1.390892
C17	C20	1.387402
C19	H46	1.083888
C19	C21	1.387281
C20	C22	1.388242
C20	H47	1.081771
C21	C23	1.390057
C22	C23	1.384400
C22	H48	1.081610
C23	H49	1.082468
C24	C26	1.386035
C24	C25	1.388672
C25	H50	1.082682
C25	C27	1.386734
C26	C28	1.388468
C26	H51	1.082453
C27	H52	1.081905
C27	C29	1.389078
C28	H53	1.081922
C28	C29	1.387474
C29	H54	1.081710

Solvation input


CPCM Dielectric	-0.04081659Eh
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	-1285.31897435	Eh
Nuclear Repulsion	2797.26732190	Eh
Electronic Energy	-4082.58629625	Eh
One Electron Energy	-7308.17858844	Eh
Two Electron Energy	3225.59229218	Eh
Potential Energy	-2564.98481543	Eh
Kinetic Energy	1279.66584108	Eh
Virial Ratio	2.00441766
Dispersion correction	-0.032023659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55106	17.00065	-0.55041
y	15.73136	-15.07179	0.65958
z	-0.74505	0.73106	-0.01399
μ [Debye]			2.18385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31897435	Eh
Final Single Point Energy	-1285.35099801
CPCM Dielectric	-0.04081659	Eh
Nuclear Repulsion	2797.2673219	Eh
Dispersion correction	-0.032023659	Eh

Report data

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