Fenpyroximate_E_CONF49_gas

Title:	Fenpyroximate_E_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346340
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_CONF49_gas
O	1.477087	-1.012327	0.576851
O	0.556485	0.984247	-1.112683
O	-6.390431	0.934241	1.318377
O	-5.086442	0.585913	3.090516
N	3.781462	-0.905011	0.841199
N	4.799233	-0.040934	0.846885
N	0.933598	2.209753	-0.648064
C	2.880914	1.031613	0.317807
C	2.618979	-0.311840	0.524335
C	4.278105	1.126862	0.547977
C	5.124953	2.348114	0.465139
C	3.993215	-2.298103	1.142916
C	2.030852	2.161295	-0.007703
C	-1.857956	0.995112	-0.747965
C	1.043693	-1.706043	-0.524867
C	-0.706797	1.029423	-1.717983
C	-1.685666	0.751944	0.609683
C	-3.148356	1.173528	-1.238673
C	-4.069819	0.860097	0.958283
C	-2.781309	0.689326	1.453063
C	-4.246430	1.104297	-0.401918
C	-0.191750	-2.323177	-0.400461
C	1.770451	-1.800799	-1.701742
C	-0.705341	-3.037498	-1.470305
C	1.243420	-2.523936	-2.762181
C	0.008081	-3.144244	-2.656022
C	-5.201003	0.776122	1.908588
H	4.802952	3.109467	1.178054
H	6.160764	2.099661	0.686594
H	5.087605	2.796484	-0.528397
H	4.981864	-2.391917	1.580695
H	3.250841	-2.653935	1.854627
H	3.940037	-2.912581	0.243809
H	2.372777	3.137862	0.318309
H	-0.747313	0.140411	-2.354028
H	-0.788137	1.908409	-2.366370
H	-0.696816	0.607964	1.020709
H	-3.298887	1.369663	-2.294228
H	-2.638976	0.504223	2.509303
H	-5.236811	1.245439	-0.811502
H	-0.751481	-2.225168	0.520190
H	2.721233	-1.295863	-1.813408
H	-1.673858	-3.509722	-1.373818
H	1.807938	-2.592962	-3.682773
H	-0.395820	-3.703143	-3.489146
H	-7.070633	0.870243	2.000862

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	1.340656
O1	C15	1.372172
O2	N7	1.363800
O2	C16	1.401539
O3	C27	1.337195
O3	H46	0.965690
O4	C27	1.202604
N5	C9	1.342990
N5	C12	1.441034
N5	N6	1.335110
N6	C10	1.313266
N7	C13	1.271368
C8	C9	1.384243
C8	C13	1.450773
C8	C10	1.419223
C10	C11	1.488446
C11	H28	1.091600
C11	H29	1.087969
C11	H30	1.090662
C12	H33	1.090323
C12	H31	1.085301
C12	H32	1.088241
C13	H34	1.084841
C14	C17	1.389972
C14	C18	1.392034
C14	C16	1.505749
C15	C23	1.386431
C15	C22	1.386597
C16	H36	1.095280
C16	H35	1.093863
C17	H37	1.080508
C17	C20	1.384068
C18	H38	1.084124
C18	C21	1.382287
C19	C27	1.479766
C19	C21	1.393188
C19	C20	1.390765
C20	H39	1.081742
C21	H40	1.080988
C22	H41	1.081898
C22	C24	1.385134
C23	H42	1.082320
C23	C25	1.387523
C24	C26	1.387909
C24	H43	1.081818
C25	H44	1.082097
C25	C26	1.386403
C26	H45	1.081480

Total SCF energy

	Value	Units
Total Energy	-1238.76428043	Eh
Nuclear Repulsion	2434.95632674	Eh
Electronic Energy	-3673.72060718	Eh
One Electron Energy	-6525.83866080	Eh
Two Electron Energy	2852.11805363	Eh
Potential Energy	-2472.46036763	Eh
Kinetic Energy	1233.69608720	Eh
Virial Ratio	2.00410814
Dispersion correction	-0.025503420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.06326	-10.86138	0.20188
y	-3.29156	2.61258	-0.67899
z	-6.37541	5.36489	-1.01052
μ [Debye]			3.13675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76428043	Eh
Final Single Point Energy	-1238.78978385
Nuclear Repulsion	2434.95632674	Eh
Dispersion correction	-0.025503420	Eh

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