Cyphenothrin_RS_CONF107_water

Title:	Cyphenothrin_RS_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413325
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF107_water
O	-3.925844	2.072062	-1.947351
O	-1.147396	-0.646144	-0.520992
O	-1.819588	-1.682964	1.332507
O	3.619502	-0.913740	1.401797
N	0.044502	-1.410403	-3.490514
C	-2.751860	1.716178	0.199322
C	-1.505423	1.973183	0.970532
C	-2.224095	0.638618	1.138365
C	-2.784849	1.529098	-1.285051
C	-3.755829	0.651333	-1.939793
C	-0.158615	2.090941	0.299681
C	-1.621733	2.882620	2.171335
C	-1.720501	-0.665231	0.688797
C	-3.423136	0.043905	-3.274797
C	-4.756324	-0.126826	-1.128481
C	-0.593266	-1.861862	-0.995714
C	0.649323	-2.299430	-0.250027
C	-0.249115	-1.593730	-2.393653
C	1.542699	-1.346294	0.225415
C	0.899316	-3.652848	-0.095730
C	2.698092	-1.766227	0.868467
C	2.067978	-4.056376	0.537535
C	2.968307	-3.123731	1.019565
C	3.487786	0.448652	1.234949
C	3.672124	1.031452	-0.010930
C	3.230146	1.220989	2.356243
C	3.592965	2.411595	-0.128116
C	3.166586	2.602381	2.227971
C	3.342966	3.200062	0.988093
H	-3.645876	2.194672	0.586601
H	-2.771384	0.533385	2.067331
H	-1.851485	1.715681	-1.812987
H	0.023732	3.138171	0.052348
H	0.630320	1.776200	0.984709
H	-0.050537	1.520393	-0.618163
H	-1.491850	3.923917	1.871154
H	-0.852788	2.649852	2.909974
H	-2.593271	2.794079	2.658374
H	-3.084720	-0.984996	-3.147849
H	-2.637652	0.595496	-3.791678
H	-4.305179	0.019431	-3.917757
H	-5.031892	0.374384	-0.201766
H	-4.349319	-1.106644	-0.873797
H	-5.668245	-0.293424	-1.705061
H	-1.338646	-2.664576	-0.988917
H	1.332519	-0.293261	0.096175
H	0.193679	-4.385470	-0.465491
H	2.276498	-5.110394	0.662194
H	3.874433	-3.440128	1.520299
H	3.877529	0.417066	-0.878529
H	3.091632	0.748775	3.320473
H	3.735228	2.871202	-1.097197
H	2.972939	3.209786	3.102096
H	3.288682	4.276043	0.890615

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	1.426647
O1	C10	1.430885
O2	C16	1.417883
O2	C13	1.338807
O3	C13	1.208289
O4	C24	1.378876
O4	C21	1.363881
N5	C18	1.150184
C6	H30	1.085452
C6	C9	1.496479
C6	C7	1.488093
C6	C8	1.523638
C7	C11	1.509238
C7	C8	1.525032
C7	C12	1.510805
C8	H31	1.083318
C8	C13	1.468244
C9	C10	1.463544
C9	H32	1.088438
C10	C14	1.503958
C10	C15	1.504908
C11	H34	1.091212
C11	H33	1.091382
C11	H35	1.086114
C12	H38	1.090382
C12	H36	1.091457
C12	H37	1.091350
C14	H39	1.090540
C14	H41	1.091786
C14	H40	1.090139
C15	H44	1.091696
C15	H43	1.091128
C15	H42	1.089013
C16	H45	1.095439
C16	C18	1.464434
C16	C17	1.513784
C17	C19	1.390192
C17	C20	1.384935
C19	C21	1.387369
C19	H46	1.081553
C20	H47	1.082304
C20	C22	1.389111
C21	C23	1.392359
C22	C23	1.383030
C22	H48	1.081654
C23	H49	1.082546
C24	C26	1.385707
C24	C25	1.387750
C25	C27	1.387369
C25	H50	1.082769
C26	C28	1.388790
C26	H51	1.082549
C27	H52	1.081941
C27	C29	1.389281
C28	C29	1.387671
C28	H53	1.081912
C29	H54	1.081750

Solvation input


CPCM Dielectric	-0.04503382Eh
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	-1285.31541742	Eh
Nuclear Repulsion	2836.16342286	Eh
Electronic Energy	-4121.47884028	Eh
One Electron Energy	-7385.69722511	Eh
Two Electron Energy	3264.21838483	Eh
Potential Energy	-2564.98615863	Eh
Kinetic Energy	1279.67074120	Eh
Virial Ratio	2.00441104
Dispersion correction	-0.033808679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72183	13.94481	0.22298
y	13.58873	-13.31091	0.27782
z	1.26912	0.01976	1.28887
μ [Debye]			3.39889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31541742	Eh
Final Single Point Energy	-1285.3492261
CPCM Dielectric	-0.04503382	Eh
Nuclear Repulsion	2836.16342286	Eh
Dispersion correction	-0.033808679	Eh

Report data

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