Fenpyroximate_E_CONF95_gas

Title:	Fenpyroximate_E_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346325
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_CONF95_gas
O	2.547651	-1.646508	-1.318995
O	0.933246	2.249115	0.766331
O	-5.496274	-0.791712	1.422930
O	-5.284271	-0.703876	-0.793124
N	3.989894	-1.224898	0.468755
N	4.394380	-0.226424	1.261191
N	1.061589	2.182944	-0.589535
C	2.841998	0.533094	-0.183745
C	3.073474	-0.806764	-0.415033
C	3.706685	0.834835	0.897440
C	3.927253	2.146057	1.563206
C	4.524647	-2.548174	0.650390
C	1.952109	1.366417	-0.977773
C	-1.485589	2.118803	0.905360
C	1.174975	-1.760612	-1.388914
C	-0.248500	2.955387	1.094846
C	-2.027496	1.929222	-0.363497
C	-2.091004	1.495017	1.990835
C	-3.741710	0.507135	0.550535
C	-3.137097	1.124810	-0.541265
C	-3.215744	0.703700	1.824257
C	0.343475	-1.476434	-0.316228
C	0.655617	-2.201472	-2.595792
C	-1.026063	-1.619674	-0.471170
C	-0.716880	-2.344055	-2.731088
C	-1.565684	-2.047012	-1.674588
C	-4.905439	-0.374554	0.299921
H	3.993849	2.953992	0.834931
H	3.107443	2.389688	2.238145
H	4.850486	2.121835	2.138485
H	4.236982	-3.178286	-0.185969
H	5.609847	-2.495134	0.699560
H	4.151362	-2.990683	1.573357
H	2.017854	1.299081	-2.058996
H	-0.311002	3.875038	0.506152
H	-0.135639	3.233039	2.144052
H	-1.564163	2.401426	-1.219060
H	-1.681739	1.630781	2.984629
H	-3.538507	0.966450	-1.532745
H	-3.670701	0.235970	2.686181
H	0.742408	-1.121672	0.624715
H	1.321805	-2.421559	-3.419713
H	-1.673088	-1.381888	0.361860
H	-1.123172	-2.680563	-3.675732
H	-2.638028	-2.135229	-1.788166
H	-6.228795	-1.371475	1.177601

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	1.341196
O1	C15	1.379184
O2	N7	1.363533
O2	C16	1.415368
O3	C27	1.335760
O3	H46	0.965867
O4	C27	1.202794
N5	N6	1.337353
N5	C12	1.438753
N5	C9	1.340053
N6	C10	1.315868
N7	C13	1.269043
C8	C13	1.454926
C8	C10	1.416931
C8	C9	1.379237
C10	C11	1.487010
C11	H28	1.089761
C11	H30	1.088068
C11	H29	1.089489
C12	H31	1.085951
C12	H33	1.089506
C12	H32	1.087607
C13	H34	1.085311
C14	C16	1.505379
C14	C18	1.390645
C14	C17	1.392696
C15	C22	1.386652
C15	C23	1.385873
C16	H36	1.091174
C16	H35	1.093721
C17	H37	1.081500
C17	C20	1.381989
C18	H38	1.083308
C18	C21	1.385269
C19	C20	1.392518
C19	C21	1.391993
C19	C27	1.481367
C20	H39	1.081314
C21	H40	1.081051
C22	H41	1.081840
C22	C24	1.385698
C23	H42	1.082169
C23	C25	1.386500
C24	H43	1.081260
C24	C26	1.386371
C25	C26	1.387406
C25	H44	1.081972
C26	H45	1.081944

Total SCF energy

	Value	Units
Total Energy	-1238.76254837	Eh
Nuclear Repulsion	2458.38222632	Eh
Electronic Energy	-3697.14477469	Eh
One Electron Energy	-6572.90242073	Eh
Two Electron Energy	2875.75764603	Eh
Potential Energy	-2472.46570527	Eh
Kinetic Energy	1233.70315690	Eh
Virial Ratio	2.00410098
Dispersion correction	-0.026249901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.97436	-7.08817	-0.11381
y	1.05627	-1.45799	-0.40172
z	3.90653	-3.48501	0.42152
μ [Debye]			1.50806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76254837	Eh
Final Single Point Energy	-1238.78879827
Nuclear Repulsion	2458.38222632	Eh
Dispersion correction	-0.026249901	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License