Fenpyroximate_E_CONF15_gas

Title:	Fenpyroximate_E_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346353
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_CONF15_gas
O	1.678997	-0.751841	0.858879
O	0.780349	1.834551	0.808291
O	-5.916935	-0.784570	0.513227
O	-5.137079	-0.849034	-1.572524
N	3.672495	-1.199483	-0.251331
N	4.752116	-0.596396	-0.757022
N	1.786508	2.750926	0.833897
C	3.331684	0.946788	0.090890
C	2.791228	-0.318834	0.254201
C	4.572418	0.686472	-0.551495
C	5.594654	1.679014	-0.982822
C	3.544659	-2.633534	-0.308414
C	2.909795	2.277229	0.475055
C	-1.567096	1.592766	0.980587
C	0.630475	-1.199469	0.096449
C	-0.362138	2.349034	1.454268
C	-2.521974	1.149657	1.886264
C	-1.761971	1.352989	-0.376770
C	-3.844176	0.242489	0.097427
C	-3.658847	0.486711	1.453754
C	-2.885367	0.680913	-0.812488
C	0.606233	-1.126609	-1.287947
C	-0.428322	-1.761717	0.794841
C	-0.484694	-1.648059	-1.971486
C	-1.510261	-2.268406	0.097830
C	-1.543356	-2.223180	-1.289519
C	-5.006958	-0.506579	-0.426171
H	6.430275	1.168566	-1.457017
H	5.185960	2.394722	-1.697205
H	5.986083	2.248367	-0.138024
H	3.126924	-3.015484	0.620651
H	2.904774	-2.945894	-1.134111
H	4.538375	-3.047120	-0.449567
H	3.684777	3.036272	0.453957
H	-0.469148	3.413598	1.218942
H	-0.262261	2.265739	2.542879
H	-2.376014	1.319221	2.946195
H	-1.022902	1.679347	-1.095640
H	-4.387507	0.151762	2.178563
H	-3.024334	0.485230	-1.866414
H	1.414555	-0.662204	-1.838377
H	-0.400527	-1.791543	1.875895
H	-0.503351	-1.591324	-3.052001
H	-2.338227	-2.697658	0.646049
H	-2.396997	-2.610435	-1.828605
H	-6.635790	-1.275271	0.095008

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	1.337979
O1	C15	1.371521
O2	C16	1.409701
O2	N7	1.361159
O3	C27	1.337089
O3	H46	0.965633
O4	C27	1.203467
N5	C12	1.440869
N5	C9	1.344521
N5	N6	1.336046
N6	C10	1.311596
N7	C13	1.270799
C8	C10	1.421212
C8	C13	1.447635
C8	C9	1.385844
C10	C11	1.488674
C11	H30	1.091358
C11	H28	1.087971
C11	H29	1.090693
C12	H31	1.087911
C12	H32	1.090320
C12	H33	1.085564
C13	H34	1.084983
C14	C16	1.499413
C14	C17	1.388664
C14	C18	1.392080
C15	C22	1.386524
C15	C23	1.387417
C16	H36	1.096352
C16	H35	1.095503
C17	H37	1.083287
C17	C20	1.385295
C18	C21	1.379694
C18	H38	1.081437
C19	C27	1.478959
C19	C21	1.392651
C19	C20	1.390545
C20	H39	1.080965
C21	H40	1.080909
C22	H41	1.082603
C22	C24	1.388977
C23	C25	1.383167
C23	H42	1.081822
C24	C26	1.384416
C24	H43	1.082164
C25	H44	1.081817
C25	C26	1.388480
C26	H45	1.081334

Total SCF energy

	Value	Units
Total Energy	-1238.76188334	Eh
Nuclear Repulsion	2494.77790978	Eh
Electronic Energy	-3733.53979312	Eh
One Electron Energy	-6645.69122996	Eh
Two Electron Energy	2912.15143684	Eh
Potential Energy	-2472.48301247	Eh
Kinetic Energy	1233.72112913	Eh
Virial Ratio	2.00408581
Dispersion correction	-0.028080824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99985	-9.09027	-0.09042
y	-1.39405	0.86410	-0.52995
z	-1.91591	2.44801	0.53210
μ [Debye]			1.92263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76188334	Eh
Final Single Point Energy	-1238.78996416
Nuclear Repulsion	2494.77790978	Eh
Dispersion correction	-0.028080824	Eh

Report data

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