Fenpyroximate_E_CONF30_gas

Title:	Fenpyroximate_E_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346350
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_CONF30_gas
O	1.182953	-0.563438	0.704923
O	0.840382	1.636547	-1.054280
O	-4.743905	-0.032456	2.727485
O	-5.738269	-0.795271	0.886456
N	3.457822	-1.106572	0.694502
N	4.661555	-0.529870	0.628707
N	1.401653	2.681721	-0.386670
C	3.048762	1.031502	0.398371
C	2.465463	-0.210922	0.550876
C	4.436698	0.754440	0.469071
C	5.556528	1.728658	0.364299
C	3.336817	-2.530359	0.872112
C	2.448177	2.344170	0.252594
C	-1.550264	1.418446	-0.806542
C	0.528196	-1.240949	-0.293247
C	-0.408287	1.970976	-1.614787
C	-1.583612	1.558750	0.578478
C	-2.591319	0.751331	-1.438781
C	-3.677454	0.371368	0.671157
C	-2.634864	1.039835	1.311637
C	-3.649421	0.236112	-0.712223
C	1.018277	-1.351440	-1.585630
C	-0.684470	-1.813015	0.059952
C	0.271674	-2.042672	-2.529883
C	-1.418174	-2.494987	-0.894985
C	-0.945218	-2.615317	-2.194345
C	-4.822955	-0.212347	1.405460
H	5.512465	2.476447	1.158270
H	6.511353	1.213124	0.442343
H	5.534395	2.263309	-0.586043
H	4.256135	-2.888442	1.325102
H	2.501555	-2.760382	1.530088
H	3.183658	-3.040116	-0.079418
H	2.944747	3.182283	0.730244
H	-0.430835	1.545320	-2.620783
H	-0.488760	3.058154	-1.708287
H	-0.784505	2.075285	1.093221
H	-2.566191	0.612250	-2.512612
H	-2.639223	1.158449	2.386146
H	-4.452422	-0.286068	-1.214348
H	1.953641	-0.885905	-1.867545
H	-1.055668	-1.702310	1.069915
H	0.650282	-2.126052	-3.540239
H	-2.370195	-2.928897	-0.619669
H	-1.520465	-3.149942	-2.937909
H	-5.524394	-0.434523	3.129584

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	1.338966
O1	C15	1.372615
O2	N7	1.361292
O2	C16	1.408966
O3	C27	1.336548
O3	H46	0.965663
O4	C27	1.202899
N5	C9	1.344468
N5	N6	1.336371
N5	C12	1.439916
N6	C10	1.313582
N7	C13	1.271932
C8	C9	1.380983
C8	C10	1.417084
C8	C13	1.450879
C10	C11	1.487984
C11	H30	1.090638
C11	H28	1.091568
C11	H29	1.087914
C12	H31	1.085619
C12	H32	1.087890
C12	H33	1.090284
C13	H34	1.084972
C14	C17	1.392508
C14	C18	1.388728
C14	C16	1.504214
C15	C22	1.386593
C15	C23	1.386567
C16	H36	1.094155
C16	H35	1.092575
C17	C20	1.382724
C17	H37	1.081823
C18	C21	1.383082
C18	H38	1.083092
C19	C21	1.390259
C19	C20	1.394294
C19	C27	1.480573
C20	H39	1.081045
C21	H40	1.081486
C22	C24	1.388104
C22	H41	1.082176
C23	H42	1.081697
C23	C25	1.383948
C24	H43	1.082181
C24	C26	1.386122
C25	C26	1.387985
C25	H44	1.081860
C26	H45	1.081490

Total SCF energy

	Value	Units
Total Energy	-1238.76234636	Eh
Nuclear Repulsion	2503.59143683	Eh
Electronic Energy	-3742.35378319	Eh
One Electron Energy	-6663.23676646	Eh
Two Electron Energy	2920.88298326	Eh
Potential Energy	-2472.47676199	Eh
Kinetic Energy	1233.71441563	Eh
Virial Ratio	2.00409165
Dispersion correction	-0.028245907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.49563	-10.09744	0.39819
y	-2.45837	2.13359	-0.32478
z	-4.41132	4.46328	0.05197
μ [Debye]			1.31276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76234636	Eh
Final Single Point Energy	-1238.79059226
Nuclear Repulsion	2503.59143683	Eh
Dispersion correction	-0.028245907	Eh

Report data

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