Fenpyroximate_E_CONF117_water

Title:	Fenpyroximate_E_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346269
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_CONF117_water
O	2.469186	-2.189501	-0.035965
O	0.955154	2.273121	1.027333
O	-5.779045	0.137658	-0.557395
O	-4.634085	-0.176960	-2.444863
N	3.711651	-0.686367	-1.276477
N	4.114283	0.593064	-1.275339
N	1.046044	1.270976	1.959040
C	2.703937	0.244616	0.447685
C	2.898764	-0.937662	-0.247999
C	3.504317	1.174800	-0.262561
C	3.761012	2.607382	0.041761
C	4.235796	-1.628618	-2.236615
C	1.882127	0.364220	1.639483
C	-1.416516	2.253534	0.561438
C	1.157529	-2.410704	0.341091
C	-0.258819	2.982380	1.185420
C	-2.588833	2.031581	1.271948
C	-1.328614	1.802087	-0.754738
C	-3.577144	0.946237	-0.635912
C	-3.665180	1.386185	0.681983
C	-2.395804	1.156286	-1.348362
C	0.935444	-3.499947	1.168201
C	0.111170	-1.617246	-0.104919
C	-0.361206	-3.793320	1.564206
C	-1.178164	-1.916526	0.312764
C	-1.420859	-2.999554	1.146060
C	-4.694411	0.249592	-1.312933
H	2.958847	3.251026	-0.319626
H	3.856222	2.774963	1.114296
H	4.684705	2.932483	-0.434783
H	4.463121	-1.095322	-3.154571
H	5.142758	-2.105266	-1.866994
H	3.495753	-2.393250	-2.454796
H	1.944220	-0.427730	2.378688
H	-0.102582	3.936903	0.678759
H	-0.452103	3.192074	2.240582
H	-2.666564	2.366880	2.298686
H	-0.422728	1.962900	-1.326018
H	-4.562158	1.229212	1.264479
H	-2.307834	0.817452	-2.371820
H	1.767165	-4.107625	1.500941
H	0.285343	-0.775469	-0.763558
H	-0.538259	-4.641731	2.211732
H	-1.997423	-1.294491	-0.023294
H	-2.429583	-3.224115	1.465264
H	-6.478526	-0.323975	-1.045255

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	1.340372
O1	C15	1.382587
O2	N7	1.371362
O2	C16	1.414839
O3	C27	1.326574
O3	H46	0.969735
O4	C27	1.211136
N5	C12	1.443755
N5	C9	1.334804
N5	N6	1.341289
N6	C10	1.317647
N7	C13	1.274111
C8	C13	1.452604
C8	C10	1.417850
C8	C9	1.385538
C10	C11	1.486874
C11	H30	1.089033
C11	H28	1.090113
C11	H29	1.089715
C12	H31	1.085691
C12	H32	1.089217
C12	H33	1.086245
C13	H34	1.085110
C14	C18	1.394220
C14	C17	1.388674
C14	C16	1.503606
C15	C23	1.386855
C15	C22	1.385598
C16	H36	1.093022
C16	H35	1.091893
C17	C20	1.386765
C17	H37	1.082894
C18	H38	1.082983
C18	C21	1.381428
C19	C20	1.392175
C19	C21	1.395446
C19	C27	1.480526
C20	H39	1.080977
C21	H40	1.081672
C22	H41	1.082473
C22	C24	1.387151
C23	H42	1.082927
C23	C25	1.387952
C24	H43	1.081868
C24	C26	1.388443
C25	H44	1.082150
C25	C26	1.387888
C26	H45	1.081593

Solvation input


CPCM Dielectric	-0.04323016Eh
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	-1238.78464788	Eh
Nuclear Repulsion	2447.23992386	Eh
Electronic Energy	-3686.02457174	Eh
One Electron Energy	-6551.38428444	Eh
Two Electron Energy	2865.35971271	Eh
Potential Energy	-2472.38358543	Eh
Kinetic Energy	1233.59893755	Eh
Virial Ratio	2.00420372
Dispersion correction	-0.025601371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23484	-6.81171	-0.57688
y	1.95268	-2.56674	-0.61406
z	1.15295	-0.33628	0.81667
μ [Debye]			2.98248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78464788	Eh
Final Single Point Energy	-1238.81024925
CPCM Dielectric	-0.04323016	Eh
Nuclear Repulsion	2447.23992386	Eh
Dispersion correction	-0.025601371	Eh

Report data

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