Fenpyroximate_E_CONF128_water

Title:	Fenpyroximate_E_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF128_water
O	2.118221	-1.983749	0.533189
O	1.119731	2.632451	0.873544
O	-4.922360	-0.875079	0.284882
O	-4.571178	-0.444154	-1.874762
N	3.586780	-0.901698	-0.944809
N	4.115224	0.307988	-1.161025
N	1.193962	1.795585	1.957310
C	2.704308	0.407797	0.588671
C	2.745276	-0.879647	0.093594
C	3.596497	1.113563	-0.252991
C	4.013803	2.538063	-0.174224
C	3.865737	-2.004849	-1.832352
C	1.946025	0.786042	1.768144
C	-1.254880	2.483339	0.517591
C	0.808732	-2.208092	0.153156
C	-0.101541	3.361329	0.915216
C	-1.555169	2.292088	-0.828936
C	-1.990021	1.790775	1.474545
C	-3.281375	0.717003	-0.249759
C	-2.561058	1.423871	-1.211061
C	-2.992790	0.911077	1.099148
C	0.160104	-3.242253	0.813106
C	0.169630	-1.478170	-0.837683
C	-1.147026	-3.550212	0.469982
C	-1.137684	-1.808078	-1.174400
C	-1.802691	-2.837947	-0.526335
C	-4.311438	-0.243966	-0.708365
H	4.132100	2.858964	0.860275
H	4.964196	2.686015	-0.684393
H	3.281931	3.199496	-0.639057
H	3.723461	-2.946071	-1.309247
H	3.213505	-1.979635	-2.704295
H	4.900178	-1.942284	-2.157674
H	1.986230	0.121652	2.625213
H	0.026257	4.177796	0.204311
H	-0.254898	3.790300	1.908535
H	-0.997792	2.828641	-1.586914
H	-1.776642	1.934058	2.526031
H	-2.777509	1.290315	-2.262315
H	-3.536641	0.379913	1.867853
H	0.674728	-3.799472	1.585461
H	0.663674	-0.665745	-1.354615
H	-1.652699	-4.356410	0.984757
H	-1.631856	-1.252207	-1.959589
H	-2.819870	-3.086666	-0.797848
H	-5.579562	-1.495346	-0.067534

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	1.381852
O1	C9	1.343683
O2	N7	1.371278
O2	C16	1.422851
O3	H46	0.969970
O3	C27	1.325922
O4	C27	1.211620
N5	C9	1.336748
N5	C12	1.443084
N5	N6	1.337663
N6	C10	1.320059
N7	C13	1.273012
C8	C13	1.452315
C8	C10	1.415098
C8	C9	1.379961
C10	C11	1.486455
C11	H29	1.088765
C11	H30	1.090504
C11	H28	1.089569
C12	H31	1.086177
C12	H33	1.086194
C12	H32	1.089186
C13	H34	1.085172
C14	C16	1.503051
C14	C18	1.391344
C14	C17	1.392798
C15	C22	1.387711
C15	C23	1.386723
C16	H36	1.092802
C16	H35	1.090109
C17	H37	1.083092
C17	C20	1.382618
C18	H38	1.082443
C18	C21	1.385762
C19	C20	1.393779
C19	C21	1.393017
C19	C27	1.481489
C20	H39	1.081584
C21	H40	1.081118
C22	H41	1.082526
C22	C24	1.386060
C23	H42	1.082281
C23	C25	1.389708
C24	C26	1.389196
C24	H43	1.081968
C25	C26	1.386670
C25	H44	1.081536
C26	H45	1.081773

Solvation input


CPCM Dielectric	-0.04299857Eh
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	-1238.78461092	Eh
Nuclear Repulsion	2486.13463755	Eh
Electronic Energy	-3724.91924847	Eh
One Electron Energy	-6629.42177785	Eh
Two Electron Energy	2904.50252938	Eh
Potential Energy	-2472.37929850	Eh
Kinetic Energy	1233.59468758	Eh
Virial Ratio	2.00420715
Dispersion correction	-0.026736006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81746	-6.17703	-0.35958
y	1.49897	-2.39460	-0.89562
z	-2.44692	2.95642	0.50950
μ [Debye]			2.77398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78461092	Eh
Final Single Point Energy	-1238.81134692
CPCM Dielectric	-0.04299857	Eh
Nuclear Repulsion	2486.13463755	Eh
Dispersion correction	-0.026736006	Eh

Report data

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