Fenpyroximate_E_CONF37_water

Title:	Fenpyroximate_E_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346255
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_CONF37_water
O	1.306557	-0.189034	-1.001345
O	0.760853	1.784193	0.842657
O	-5.644732	-1.127704	-0.086561
O	-5.248246	-0.111794	-2.031681
N	3.503600	-0.964658	-0.968631
N	4.741470	-0.584029	-0.628500
N	1.740077	2.734923	0.891907
C	3.268126	1.040900	-0.089814
C	2.592421	-0.033778	-0.650019
C	4.623593	0.621368	-0.118887
C	5.808011	1.381013	0.359140
C	3.266524	-2.271766	-1.534355
C	2.856983	2.325878	0.432018
C	-1.576660	1.525448	0.982819
C	0.516856	-1.085676	-0.310615
C	-0.374654	2.173567	1.600043
C	-1.934518	1.835284	-0.328623
C	-2.337401	0.606015	1.691730
C	-3.800964	0.320286	-0.196856
C	-3.033593	1.238698	-0.914014
C	-3.446730	0.008629	1.112146
C	-0.636617	-1.499634	-0.960296
C	0.828520	-1.542696	0.960667
C	-1.490018	-2.387367	-0.324633
C	-0.032319	-2.442721	1.577716
C	-1.189847	-2.868562	0.943797
C	-4.954759	-0.313025	-0.873716
H	5.735331	1.607315	1.423740
H	6.720277	0.809471	0.197714
H	5.909895	2.331880	-0.166348
H	3.054851	-3.005908	-0.757203
H	2.431886	-2.236890	-2.230392
H	4.155790	-2.576595	-2.079029
H	3.629123	3.086593	0.480490
H	-0.478855	3.261629	1.577981
H	-0.260786	1.867462	2.644347
H	-1.352679	2.551991	-0.894770
H	-2.060321	0.346623	2.705803
H	-3.296021	1.489866	-1.932840
H	-4.014576	-0.708211	1.688610
H	-0.864332	-1.125686	-1.950204
H	1.720277	-1.210427	1.477054
H	-2.395366	-2.702765	-0.826728
H	0.209011	-2.804343	2.568595
H	-1.856405	-3.564249	1.435266
H	-6.384794	-1.516650	-0.577970

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	1.342006
O1	C15	1.380110
O2	N7	1.365721
O2	C16	1.419374
O3	H46	0.969770
O3	C27	1.326415
O4	C27	1.211409
N5	C9	1.341006
N5	C12	1.443877
N5	N6	1.338988
N6	C10	1.313995
N7	C13	1.275263
C8	C9	1.387566
C8	C13	1.446553
C8	C10	1.419205
C10	C11	1.486074
C11	H30	1.091176
C11	H29	1.088553
C11	H28	1.090811
C12	H31	1.089833
C12	H33	1.086455
C12	H32	1.087338
C13	H34	1.085006
C14	C18	1.388034
C14	C16	1.498613
C14	C17	1.394253
C15	C23	1.386420
C15	C22	1.387064
C16	H35	1.093263
C16	H36	1.094183
C17	C20	1.380784
C17	H37	1.082926
C18	C21	1.386866
C18	H38	1.082775
C19	C21	1.391437
C19	C20	1.395226
C19	C27	1.480022
C20	H39	1.081647
C21	H40	1.081027
C22	H41	1.082409
C22	C24	1.385796
C23	C25	1.389906
C23	H42	1.082723
C24	C26	1.389448
C24	H43	1.082234
C25	H44	1.082059
C25	C26	1.386746
C26	H45	1.081583

Solvation input


CPCM Dielectric	-0.04363092Eh
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	-1238.78609578	Eh
Nuclear Repulsion	2490.67515244	Eh
Electronic Energy	-3729.46124822	Eh
One Electron Energy	-6638.68426595	Eh
Two Electron Energy	2909.22301773	Eh
Potential Energy	-2472.39291386	Eh
Kinetic Energy	1233.60681808	Eh
Virial Ratio	2.00419848
Dispersion correction	-0.027763179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02940	-10.12579	-0.09639
y	-3.91901	2.65015	-1.26886
z	4.50705	-3.30092	1.20613
μ [Debye]			4.45652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78609578	Eh
Final Single Point Energy	-1238.81385896
CPCM Dielectric	-0.04363092	Eh
Nuclear Repulsion	2490.67515244	Eh
Dispersion correction	-0.027763179	Eh

Report data

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