Cyphenothrin_RS_CONF2_water

Title:	Cyphenothrin_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413318
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_CONF2_water
O	-2.406279	2.507394	-2.174340
O	-1.739220	-1.729177	1.044663
O	-0.806444	0.295691	1.146743
O	3.651919	-0.564816	-0.781137
N	-0.914202	-4.833002	1.760717
C	-3.352872	1.257258	-0.255587
C	-3.703056	1.402662	1.182267
C	-3.152750	0.072357	0.684863
C	-2.175381	1.915102	-0.897183
C	-1.549936	1.362203	-2.099265
C	-2.916013	2.293383	2.110659
C	-5.175241	1.372594	1.520640
C	-1.789931	-0.384220	0.983701
C	-0.092883	1.625848	-2.358393
C	-2.080203	0.105616	-2.735571
C	-0.455554	-2.306947	1.273609
C	0.463856	-2.149628	0.085156
C	-0.726031	-3.720271	1.539028
C	1.655044	-1.457402	0.241309
C	0.090811	-2.648986	-1.156780
C	2.459262	-1.229843	-0.866861
C	0.916524	-2.435185	-2.249424
C	2.094356	-1.715378	-2.114603
C	3.791368	0.533898	0.031042
C	2.759120	1.432755	0.272795
C	5.054876	0.748157	0.564976
C	3.002659	2.545096	1.066218
C	5.285480	1.871336	1.345779
C	4.261095	2.771179	1.606693
H	-4.191662	1.115840	-0.929082
H	-3.876155	-0.727669	0.586801
H	-1.549232	2.524448	-0.249660
H	-3.348917	3.295039	2.096042
H	-2.983048	1.923022	3.134666
H	-1.863312	2.392091	1.864769
H	-5.602642	2.373279	1.435351
H	-5.333239	1.028406	2.544004
H	-5.733802	0.714252	0.854662
H	0.094741	1.765592	-3.424782
H	0.500487	0.770162	-2.032729
H	0.265508	2.508140	-1.827410
H	-3.157907	-0.003273	-2.626285
H	-1.605441	-0.767940	-2.287360
H	-1.847157	0.090864	-3.801955
H	0.007687	-1.887835	2.172555
H	1.937191	-1.086602	1.218819
H	-0.836874	-3.195112	-1.277113
H	0.634330	-2.817477	-3.220973
H	2.728622	-1.532187	-2.972375
H	1.773661	1.282301	-0.147561
H	5.852014	0.043877	0.363792
H	2.196263	3.241363	1.256200
H	6.272662	2.036669	1.756851
H	4.442135	3.641608	2.222782

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	1.426623
O1	C10	1.431929
O2	C16	1.426195
O2	C13	1.347293
O3	C13	1.206693
O4	C24	1.373409
O4	C21	1.368225
N5	C18	1.150098
C6	C7	1.487009
C6	C9	1.493616
C6	H30	1.084972
C6	C8	1.525938
C7	C12	1.510870
C7	C11	1.508222
C7	C8	1.523141
C8	C13	1.468006
C8	H31	1.083039
C9	H32	1.087498
C9	C10	1.463516
C10	C15	1.505018
C10	C14	1.503216
C11	H34	1.090986
C11	H35	1.085534
C11	H33	1.091299
C12	H37	1.091193
C12	H36	1.091474
C12	H38	1.090381
C14	H40	1.091029
C14	H39	1.091749
C14	H41	1.090333
C15	H44	1.091651
C15	H42	1.088690
C15	H43	1.090593
C16	H45	1.094692
C16	C17	1.510789
C16	C18	1.463246
C17	C19	1.386539
C17	C20	1.389578
C19	H46	1.082878
C19	C21	1.388017
C20	C22	1.386140
C20	H47	1.083205
C21	C23	1.387718
C22	C23	1.386934
C22	H48	1.081521
C23	H49	1.082416
C24	C26	1.388324
C24	C25	1.389937
C25	C27	1.387852
C25	H50	1.081880
C26	C28	1.387214
C26	H51	1.082550
C27	H52	1.082199
C27	C29	1.388124
C28	H53	1.082055
C28	C29	1.388221
C29	H54	1.081660

Solvation input


CPCM Dielectric	-0.04113697Eh
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	-1285.31690159	Eh
Nuclear Repulsion	2812.32910011	Eh
Electronic Energy	-4097.64600170	Eh
One Electron Energy	-7338.21955127	Eh
Two Electron Energy	3240.57354957	Eh
Potential Energy	-2564.98802917	Eh
Kinetic Energy	1279.67112758	Eh
Virial Ratio	2.00441189
Dispersion correction	-0.032681556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.73228	14.36342	-0.36887
y	17.64184	-16.74418	0.89766
z	-3.47391	3.63866	0.16475
μ [Debye]			2.50209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31690159	Eh
Final Single Point Energy	-1285.34958315
CPCM Dielectric	-0.04113697	Eh
Nuclear Repulsion	2812.32910011	Eh
Dispersion correction	-0.032681556	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License