Fenpyroximate_E_CONF93_gas

Title:	Fenpyroximate_E_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346326
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_CONF93_gas
O	2.511888	-1.846800	-1.069260
O	0.946969	2.272634	0.478927
O	-5.509736	-0.612949	1.502865
O	-5.350244	-0.706237	-0.717777
N	3.992950	-1.180287	0.603587
N	4.439306	-0.078561	1.217714
N	1.055846	2.050466	-0.861451
C	2.859135	0.478637	-0.288977
C	3.066819	-0.884164	-0.318658
C	3.756668	0.926027	0.712007
C	4.003346	2.319665	1.168196
C	4.571959	-2.462706	0.903309
C	1.949302	1.202317	-1.165656
C	-1.473402	2.184265	0.652271
C	1.135939	-1.924159	-1.121185
C	-0.225095	3.021323	0.741274
C	-2.037541	1.881360	-0.584275
C	-2.069697	1.676549	1.801550
C	-3.759025	0.583569	0.487479
C	-3.162752	1.083571	-0.667198
C	-3.208862	0.891378	1.728681
C	0.592702	-2.510936	-2.252619
C	0.323170	-1.467628	-0.094828
C	-0.784761	-2.628853	-2.359741
C	-1.050828	-1.589925	-0.220766
C	-1.614388	-2.163870	-1.349916
C	-4.941178	-0.296478	0.336661
H	3.182694	2.684980	1.784527
H	4.920431	2.365301	1.751982
H	4.097817	3.000901	0.322441
H	4.748035	-2.523812	1.973792
H	3.889951	-3.255185	0.607607
H	5.519096	-2.598725	0.381229
H	2.000409	1.009152	-2.232377
H	-0.285344	3.874394	0.059466
H	-0.098381	3.406865	1.754143
H	-1.580596	2.260161	-1.488299
H	-1.642367	1.900743	2.771504
H	-3.582876	0.838130	-1.632811
H	-3.655682	0.515370	2.638452
H	1.244278	-2.862924	-3.041703
H	0.741271	-0.997607	0.785507
H	-1.209733	-3.078935	-3.247137
H	-1.681523	-1.220118	0.575551
H	-2.689801	-2.235194	-1.445078
H	-6.256630	-1.198436	1.323369

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	1.340903
O1	C15	1.379100
O2	N7	1.363021
O2	C16	1.415307
O3	C27	1.335456
O3	H46	0.965849
O4	C27	1.202945
N5	N6	1.337978
N5	C12	1.438639
N5	C9	1.340128
N6	C10	1.315649
N7	C13	1.268921
C8	C13	1.456048
C8	C10	1.416931
C8	C9	1.378855
C10	C11	1.487005
C11	H29	1.088087
C11	H28	1.089398
C11	H30	1.090096
C12	H33	1.090017
C12	H31	1.086587
C12	H32	1.086553
C13	H34	1.085273
C14	C16	1.505609
C14	C18	1.390750
C14	C17	1.392498
C15	C23	1.386515
C15	C22	1.385481
C16	H36	1.091147
C16	H35	1.093719
C17	H37	1.081457
C17	C20	1.381826
C18	H38	1.083367
C18	C21	1.385460
C19	C20	1.392416
C19	C21	1.392124
C19	C27	1.481457
C20	H39	1.081274
C21	H40	1.081070
C22	H41	1.082174
C22	C24	1.386645
C23	H42	1.081997
C23	C25	1.385167
C24	C26	1.387169
C24	H43	1.081964
C25	H44	1.081043
C25	C26	1.386359
C26	H45	1.081969

Total SCF energy

	Value	Units
Total Energy	-1238.76211445	Eh
Nuclear Repulsion	2461.83169548	Eh
Electronic Energy	-3700.59380993	Eh
One Electron Energy	-6579.79608694	Eh
Two Electron Energy	2879.20227701	Eh
Potential Energy	-2472.47275250	Eh
Kinetic Energy	1233.71063805	Eh
Virial Ratio	2.00409454
Dispersion correction	-0.026482750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25920	-7.37593	-0.11673
y	1.63530	-1.96887	-0.33357
z	3.54753	-3.07039	0.47714
μ [Debye]			1.50922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76211445	Eh
Final Single Point Energy	-1238.7885972
Nuclear Repulsion	2461.83169548	Eh
Dispersion correction	-0.026482750	Eh

Report data

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