Fenpyroximate_E_CONF92_water

Title:	Fenpyroximate_E_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346232
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_CONF92_water
O	2.501361	-1.863402	-1.033674
O	0.943536	2.287591	0.426061
O	-5.441035	-0.675930	1.478288
O	-5.336762	-0.707011	-0.749915
N	3.983380	-1.187933	0.638626
N	4.434249	-0.073879	1.233180
N	1.067065	2.035836	-0.910914
C	2.852507	0.464751	-0.275529
C	3.059388	-0.899976	-0.283085
C	3.750464	0.927791	0.713969
C	4.004156	2.329152	1.138149
C	4.566585	-2.473376	0.938020
C	1.959208	1.169255	-1.182152
C	-1.471850	2.204118	0.598063
C	1.118363	-1.925899	-1.074562
C	-0.231460	3.049941	0.677706
C	-2.081214	1.946164	-0.627865
C	-2.012862	1.636919	1.747797
C	-3.735555	0.569263	0.452980
C	-3.193565	1.127980	-0.702491
C	-3.142423	0.836913	1.684551
C	0.550264	-2.375855	-2.254928
C	0.334926	-1.589141	0.019902
C	-0.831283	-2.479364	-2.341730
C	-1.044015	-1.691512	-0.086730
C	-1.634079	-2.129710	-1.264687
C	-4.907986	-0.324643	0.316745
H	3.204049	2.709515	1.773511
H	4.934651	2.397983	1.698935
H	4.077432	2.994765	0.277735
H	3.858655	-3.265051	0.710887
H	5.476600	-2.634491	0.361880
H	4.803349	-2.514248	1.997016
H	2.029649	0.948469	-2.241697
H	-0.288734	3.894090	-0.013566
H	-0.103170	3.444616	1.685419
H	-1.685589	2.386930	-1.533293
H	-1.552984	1.829184	2.709348
H	-3.644546	0.932086	-1.665877
H	-3.538142	0.415797	2.598414
H	1.178960	-2.638047	-3.096085
H	0.780908	-1.251788	0.946874
H	-1.278564	-2.826215	-3.263817
H	-1.657974	-1.427380	0.763593
H	-2.711396	-2.194632	-1.341297
H	-6.191726	-1.273124	1.334782

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	1.342746
O1	C15	1.385013
O2	N7	1.366068
O2	C16	1.423067
O3	C27	1.325415
O3	H46	0.969934
O4	C27	1.211535
N5	N6	1.340856
N5	C12	1.442958
N5	C9	1.336500
N6	C10	1.319274
N7	C13	1.272970
C8	C13	1.454742
C8	C10	1.414157
C8	C9	1.380339
C10	C11	1.485968
C11	H29	1.088595
C11	H28	1.090198
C11	H30	1.090285
C12	H32	1.089047
C12	H33	1.085910
C12	H31	1.086050
C13	H34	1.084594
C14	C16	1.503438
C14	C18	1.391509
C14	C17	1.393113
C15	C23	1.387455
C15	C22	1.385085
C16	H36	1.089822
C16	H35	1.092577
C17	H37	1.081940
C17	C20	1.382866
C18	H38	1.083067
C18	C21	1.385611
C19	C20	1.393209
C19	C21	1.392914
C19	C27	1.480616
C20	H39	1.081606
C21	H40	1.081239
C22	H41	1.082381
C22	C24	1.388136
C23	H42	1.082582
C23	C25	1.386841
C24	C26	1.388078
C24	H43	1.081947
C25	H44	1.081555
C25	C26	1.388444
C26	H45	1.081987

Solvation input


CPCM Dielectric	-0.04279795Eh
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	-1238.78394067	Eh
Nuclear Repulsion	2463.04850519	Eh
Electronic Energy	-3701.83244586	Eh
One Electron Energy	-6583.42353441	Eh
Two Electron Energy	2881.59108855	Eh
Potential Energy	-2472.39609037	Eh
Kinetic Energy	1233.61214970	Eh
Virial Ratio	2.00419240
Dispersion correction	-0.026498581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24897	-7.42443	-0.17546
y	1.70506	-2.25961	-0.55455
z	3.60667	-2.74478	0.86189
μ [Debye]			2.64294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78394067	Eh
Final Single Point Energy	-1238.81043925
CPCM Dielectric	-0.04279795	Eh
Nuclear Repulsion	2463.04850519	Eh
Dispersion correction	-0.026498581	Eh

Report data

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