Fenpyroximate_E_CONF3_water

Title:	Fenpyroximate_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346258
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_CONF3_water
O	1.943394	-1.078505	0.761980
O	0.856851	1.423912	1.297955
O	-6.012774	-0.722228	0.243284
O	-5.334781	-0.039184	-1.768173
N	4.126339	-1.048889	0.034440
N	5.067756	-0.242559	-0.472700
N	1.206033	2.354176	0.358537
C	3.142390	0.905443	-0.198511
C	2.968925	-0.405337	0.223711
C	4.490986	0.926867	-0.637342
C	5.228608	2.087080	-1.201063
C	4.417657	-2.424836	0.365510
C	2.265294	2.050785	-0.283348
C	-1.582264	1.293784	1.303843
C	0.817315	-1.345170	0.014326
C	-0.331190	1.793406	1.975797
C	-1.823301	1.512363	-0.051481
C	-2.534387	0.605762	2.049192
C	-3.934858	0.359721	0.110394
C	-2.982687	1.045917	-0.641277
C	-3.704008	0.146511	1.466566
C	-0.225168	-1.948734	0.703611
C	0.713582	-1.067296	-1.339629
C	-1.388218	-2.273620	0.025077
C	-0.462552	-1.397006	-2.002978
C	-1.515512	-1.997541	-1.330436
C	-5.144808	-0.142529	-0.576362
H	4.755912	2.453343	-2.113617
H	5.260794	2.919749	-0.497920
H	6.253002	1.810876	-1.443200
H	4.508507	-2.560989	1.441480
H	3.641103	-3.083517	-0.014538
H	5.358419	-2.690913	-0.104680
H	2.553607	2.818263	-0.992889
H	-0.369931	2.879708	2.094136
H	-0.251095	1.358700	2.972955
H	-1.109594	2.054352	-0.656684
H	-2.357150	0.417222	3.100579
H	-3.145938	1.220238	-1.695801
H	-4.417413	-0.390004	2.076569
H	-0.125588	-2.157048	1.761145
H	1.525099	-0.604466	-1.885834
H	-2.202599	-2.739519	0.563790
H	-0.548385	-1.175237	-3.058382
H	-2.431645	-2.239402	-1.852385
H	-6.780105	-1.042043	-0.255723

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	1.339628
O1	C15	1.377734
O2	N7	1.367416
O2	C16	1.416841
O3	C27	1.327115
O3	H46	0.969581
O4	C27	1.211273
N5	N6	1.339263
N5	C9	1.337756
N5	C12	1.444889
N6	C10	1.314278
N7	C13	1.275185
C8	C13	1.445096
C8	C10	1.418359
C8	C9	1.387986
C10	C11	1.485921
C11	H29	1.090314
C11	H28	1.091029
C11	H30	1.088256
C12	H31	1.088349
C12	H33	1.084854
C12	H32	1.086892
C13	H34	1.084249
C14	C18	1.391207
C14	C16	1.505434
C14	C17	1.393836
C15	C22	1.387867
C15	C23	1.386062
C16	H35	1.093415
C16	H36	1.090738
C17	C20	1.381885
C17	H37	1.081388
C18	C21	1.385055
C18	H38	1.082763
C19	C21	1.392104
C19	C20	1.393737
C19	C27	1.479144
C20	H39	1.081231
C21	H40	1.081156
C22	H41	1.082446
C22	C24	1.385151
C23	H42	1.082179
C23	C25	1.389975
C24	H43	1.081892
C24	C26	1.389186
C25	C26	1.386247
C25	H44	1.081862
C26	H45	1.081770

Solvation input


CPCM Dielectric	-0.04366053Eh
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	-1238.78548378	Eh
Nuclear Repulsion	2483.46361962	Eh
Electronic Energy	-3722.24910340	Eh
One Electron Energy	-6624.46848638	Eh
Two Electron Energy	2902.21938298	Eh
Potential Energy	-2472.40808067	Eh
Kinetic Energy	1233.62259689	Eh
Virial Ratio	2.00418514
Dispersion correction	-0.027561931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.41767	-9.47459	-0.05692
y	-0.90922	0.00688	-0.90234
z	-0.84145	1.81376	0.97231
μ [Debye]			3.37480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78548378	Eh
Final Single Point Energy	-1238.81304571
CPCM Dielectric	-0.04366053	Eh
Nuclear Repulsion	2483.46361962	Eh
Dispersion correction	-0.027561931	Eh

Report data

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