Fenpyroximate_E_CONF108_gas

Title:	Fenpyroximate_E_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346368
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_CONF108_gas
O	2.478422	-2.056494	-0.550938
O	0.919067	2.094300	1.392786
O	-4.696744	0.306563	-2.339549
O	-5.722644	-0.183480	-0.423639
N	3.728323	-0.323040	-1.427345
N	4.116020	0.931866	-1.165619
N	1.023588	0.933341	2.110792
C	2.683486	0.229306	0.429620
C	2.898106	-0.786281	-0.485035
C	3.487415	1.289150	-0.068303
C	3.725452	2.634118	0.522522
C	4.284469	-1.033440	-2.547932
C	1.859318	0.111957	1.622881
C	-1.463285	2.083793	1.003054
C	1.191504	-2.380367	-0.185340
C	-0.299532	2.725936	1.710049
C	-1.470253	2.004363	-0.387705
C	-2.538079	1.560555	1.708958
C	-3.619934	0.924449	-0.343912
C	-2.536933	1.436293	-1.059062
C	-3.610311	0.988225	1.045207
C	0.114901	-1.535135	-0.405556
C	1.014412	-3.627260	0.392840
C	-1.150996	-1.946339	-0.019167
C	-0.259736	-4.028877	0.761458
C	-1.345880	-3.189529	0.563149
C	-4.787330	0.296178	-1.006946
H	2.920378	3.326787	0.280836
H	3.792254	2.584326	1.608510
H	4.656515	3.044564	0.136316
H	5.238843	-1.494013	-2.291867
H	3.597732	-1.807946	-2.878851
H	4.441121	-0.325891	-3.357099
H	1.918924	-0.807614	2.196043
H	-0.185839	3.761197	1.380108
H	-0.459212	2.731301	2.792286
H	-0.631574	2.394660	-0.951508
H	-2.535979	1.594326	2.791225
H	-2.524209	1.393852	-2.139174
H	-4.443352	0.583004	1.603418
H	0.251680	-0.558672	-0.851473
H	1.869114	-4.271067	0.553766
H	-1.986293	-1.277001	-0.171279
H	-0.398925	-5.001131	1.215129
H	-2.337624	-3.499297	0.862999
H	-5.486446	-0.119679	-2.696459

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	1.339373
O1	C15	1.376486
O2	N7	1.369045
O2	C16	1.408760
O3	C27	1.335719
O3	H46	0.965762
O4	C27	1.202136
N5	N6	1.339253
N5	C12	1.438639
N5	C9	1.338582
N6	C10	1.314115
N7	C13	1.269320
C8	C10	1.420387
C8	C13	1.454955
C8	C9	1.383500
C10	C11	1.488178
C11	H29	1.089179
C11	H30	1.088347
C11	H28	1.089195
C12	H33	1.086240
C12	H31	1.090196
C12	H32	1.086727
C13	H34	1.085209
C14	C17	1.393043
C14	C18	1.388258
C14	C16	1.505493
C15	C22	1.386357
C15	C23	1.385783
C16	H36	1.093967
C16	H35	1.092498
C17	H37	1.083323
C17	C20	1.382472
C18	C21	1.384850
C18	H38	1.082796
C19	C21	1.390616
C19	C20	1.395104
C19	C27	1.482279
C20	H39	1.081020
C21	H40	1.081555
C22	H41	1.082142
C22	C24	1.385958
C23	H42	1.082081
C23	C25	1.385867
C24	C26	1.386576
C24	H43	1.081144
C25	C26	1.386918
C25	H44	1.081882
C26	H45	1.081398

Total SCF energy

	Value	Units
Total Energy	-1238.76217678	Eh
Nuclear Repulsion	2449.49310976	Eh
Electronic Energy	-3688.25528654	Eh
One Electron Energy	-6554.89824749	Eh
Two Electron Energy	2866.64296095	Eh
Potential Energy	-2472.46240016	Eh
Kinetic Energy	1233.70022338	Eh
Virial Ratio	2.00410307
Dispersion correction	-0.025574641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27744	-7.09357	0.18388
y	2.14760	-2.51617	-0.36857
z	-0.03339	-0.54667	-0.58007
μ [Debye]			1.80832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76217678	Eh
Final Single Point Energy	-1238.78775142
Nuclear Repulsion	2449.49310976	Eh
Dispersion correction	-0.025574641	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License