Fenpyroximate_E_CONF124_gas

Title:	Fenpyroximate_E_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346361
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_CONF124_gas
O	1.950981	-1.936605	0.660831
O	1.169510	2.703211	0.859304
O	-4.927225	-0.760599	0.502572
O	-4.509423	-0.537917	-1.673305
N	3.390680	-0.940946	-0.903465
N	3.959848	0.237039	-1.171864
N	1.232687	1.926963	1.984058
C	2.650505	0.425959	0.650835
C	2.609861	-0.868872	0.183984
C	3.528238	1.076094	-0.253819
C	4.013702	2.481560	-0.225713
C	3.586405	-2.069671	-1.774413
C	1.943197	0.885882	1.834824
C	-1.205488	2.547555	0.524618
C	0.724155	-2.251962	0.121124
C	-0.041124	3.435490	0.868242
C	-1.577044	2.350797	-0.802064
C	-1.874583	1.843740	1.519707
C	-3.241615	0.750886	-0.129048
C	-2.585497	1.463425	-1.129012
C	-2.885497	0.953320	1.200627
C	0.192020	-3.474579	0.505115
C	0.041487	-1.419975	-0.752989
C	-1.036722	-3.868339	0.002400
C	-1.183471	-1.837291	-1.256591
C	-1.728389	-3.055585	-0.885403
C	-4.274351	-0.230782	-0.533342
H	4.897731	2.582651	-0.852294
H	3.253766	3.172738	-0.587474
H	4.270336	2.790033	0.787522
H	2.800462	-2.130012	-2.527936
H	4.545935	-1.951206	-2.268838
H	3.592624	-2.992300	-1.198863
H	1.978991	0.264886	2.723808
H	0.086233	4.216690	0.117104
H	-0.185839	3.914667	1.840983
H	-1.067538	2.893411	-1.589404
H	-1.588762	1.980882	2.554411
H	-2.867663	1.315367	-2.162889
H	-3.381911	0.408102	1.990878
H	0.739536	-4.105289	1.193264
H	0.436093	-0.450767	-1.030861
H	-1.451396	-4.821242	0.303974
H	-1.716281	-1.197578	-1.946091
H	-2.684213	-3.364598	-1.285913
H	-5.564586	-1.399942	0.159700

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	1.342222
O1	C15	1.376894
O2	N7	1.368073
O2	C16	1.414902
O3	C27	1.334192
O3	H46	0.965686
O4	C27	1.203788
N5	N6	1.335529
N5	C9	1.340678
N5	C12	1.439055
N6	C10	1.316475
N7	C13	1.269230
C8	C10	1.418270
C8	C13	1.453838
C8	C9	1.377022
C10	C11	1.487212
C11	H30	1.089799
C11	H28	1.088269
C11	H29	1.089083
C12	H32	1.085904
C12	H33	1.087447
C12	H31	1.090479
C13	H34	1.084993
C14	C16	1.504078
C14	C18	1.390412
C14	C17	1.391709
C15	C22	1.387591
C15	C23	1.386474
C16	H35	1.091193
C16	H36	1.093974
C17	C20	1.382498
C17	H37	1.083481
C18	H38	1.082180
C18	C21	1.384416
C19	C20	1.392168
C19	C21	1.391343
C19	C27	1.481104
C20	H39	1.081869
C21	H40	1.080827
C22	H41	1.082182
C22	C24	1.384766
C23	C25	1.388629
C23	H42	1.082724
C24	H43	1.082093
C24	C26	1.388224
C25	C26	1.385264
C25	H44	1.080985
C26	H45	1.081433

Total SCF energy

	Value	Units
Total Energy	-1238.76257742	Eh
Nuclear Repulsion	2489.36455867	Eh
Electronic Energy	-3728.12713609	Eh
One Electron Energy	-6634.78791196	Eh
Two Electron Energy	2906.66077588	Eh
Potential Energy	-2472.46719859	Eh
Kinetic Energy	1233.70462117	Eh
Virial Ratio	2.00409981
Dispersion correction	-0.026709157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80984	-6.07943	-0.26959
y	1.08515	-1.68413	-0.59898
z	-3.37052	3.64690	0.27638
μ [Debye]			1.81136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76257742	Eh
Final Single Point Energy	-1238.78928658
Nuclear Repulsion	2489.36455867	Eh
Dispersion correction	-0.026709157	Eh

Report data

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