Fenpyroximate_E_CONF40_gas

Title:	Fenpyroximate_E_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346346
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_CONF40_gas
O	1.257627	-1.009253	0.198047
O	0.632214	1.648470	-0.354676
O	-6.111671	-0.518388	1.100179
O	-4.937489	-0.750040	2.979097
N	3.257557	-1.250974	1.276507
N	4.410324	-0.633477	1.556368
N	1.676951	2.347268	-0.876513
C	3.127849	0.682924	0.238059
C	2.455462	-0.503659	0.503047
C	4.357873	0.516161	0.928891
C	5.487709	1.482556	1.002045
C	2.967890	-2.547559	1.834053
C	2.801968	1.857079	-0.543480
C	-1.716991	1.414773	-0.224355
C	0.800556	-1.076664	-1.091472
C	-0.572373	2.036218	-0.968157
C	-2.914683	1.186533	-0.893843
C	-1.620649	1.064816	1.118696
C	-3.890855	0.251406	1.093253
C	-3.995357	0.616115	-0.247070
C	-2.696081	0.483958	1.767463
C	1.596855	-0.859596	-2.205147
C	-0.536654	-1.420651	-1.230287
C	1.031648	-0.970250	-3.468323
C	-1.082648	-1.529966	-2.497240
C	-0.305112	-1.300641	-3.624193
C	-5.003262	-0.383789	1.835867
H	6.284294	1.076534	1.621786
H	5.904910	1.690955	0.015061
H	5.175402	2.435125	1.431518
H	2.559873	-3.212521	1.075987
H	3.902023	-2.957764	2.203939
H	2.258769	-2.477033	2.658619
H	3.638967	2.449201	-0.898271
H	-0.591383	1.711405	-2.015131
H	-0.663481	3.129189	-0.960410
H	-2.997393	1.439635	-1.944028
H	-0.699078	1.228858	1.659113
H	-4.912437	0.446072	-0.793445
H	-2.610879	0.204103	2.808792
H	2.642992	-0.604366	-2.104327
H	-1.142637	-1.586434	-0.349443
H	1.652070	-0.794933	-4.337150
H	-2.127950	-1.790059	-2.598813
H	-0.735808	-1.383322	-4.612737
H	-6.784431	-0.938502	1.651038

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	C15	1.369787
O1	C9	1.335462
O2	N7	1.360922
O2	C16	1.406320
O3	C27	1.337133
O3	H46	0.965685
O4	C27	1.202265
N5	N6	1.337347
N5	C12	1.440797
N5	C9	1.341669
N6	C10	1.310781
N7	C13	1.271558
C8	C9	1.389353
C8	C13	1.447633
C8	C10	1.420570
C10	C11	1.488556
C11	H28	1.087879
C11	H30	1.090583
C11	H29	1.091615
C12	H31	1.087803
C12	H33	1.089833
C12	H32	1.085213
C13	H34	1.084920
C14	C18	1.391236
C14	C17	1.390961
C14	C16	1.499862
C15	C22	1.386176
C15	C23	1.387706
C16	H36	1.096789
C16	H35	1.096366
C17	H37	1.083416
C17	C20	1.382588
C18	H38	1.080858
C18	C21	1.383781
C19	C20	1.392982
C19	C21	1.391447
C19	C27	1.480675
C20	H39	1.080961
C21	H40	1.081640
C22	H41	1.081531
C22	C24	1.388278
C23	H42	1.081936
C23	C25	1.383918
C24	H43	1.081906
C24	C26	1.385778
C25	H44	1.081953
C25	C26	1.388227
C26	H45	1.081459

Total SCF energy

	Value	Units
Total Energy	-1238.76359220	Eh
Nuclear Repulsion	2462.70797455	Eh
Electronic Energy	-3701.47156675	Eh
One Electron Energy	-6581.26635437	Eh
Two Electron Energy	2879.79478762	Eh
Potential Energy	-2472.46867702	Eh
Kinetic Energy	1233.70508483	Eh
Virial Ratio	2.00410026
Dispersion correction	-0.026260601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.06799	-10.12212	-0.05414
y	-0.36068	0.00407	-0.35661
z	-5.29979	4.28981	-1.00998
μ [Debye]			2.72596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.7635922	Eh
Final Single Point Energy	-1238.7898528
Nuclear Repulsion	2462.70797455	Eh
Dispersion correction	-0.026260601	Eh

Report data

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