Fenpyroximate_E_CONF86_gas

Title:	Fenpyroximate_E_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346328
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_CONF86_gas
O	2.623691	-0.899263	-1.307496
O	0.488427	0.840893	-1.273010
O	-5.203515	0.443446	2.738607
O	-6.288837	1.835318	1.380987
N	4.094013	-0.759927	0.474686
N	4.489460	0.051728	1.458090
N	0.770902	2.050358	-0.710992
C	2.780955	0.998617	0.314255
C	3.077015	-0.240093	-0.232028
C	3.721655	1.112707	1.373824
C	3.887789	2.250218	2.319746
C	4.737691	-2.032134	0.265774
C	1.829528	2.043282	-0.008818
C	-1.923456	0.979325	-0.969102
C	1.598727	-1.795470	-1.166868
C	-0.760855	0.892173	-1.919811
C	-1.931485	0.241903	0.210499
C	-3.025038	1.768468	-1.276485
C	-4.123326	1.081687	0.749381
C	-3.018017	0.293351	1.064400
C	-4.118978	1.817714	-0.430980
C	1.089556	-2.187109	0.062529
C	1.091506	-2.326973	-2.344112
C	0.060949	-3.118831	0.102300
C	0.062948	-3.252312	-2.286324
C	-0.459622	-3.654101	-1.064371
C	-5.313335	1.176237	1.625305
H	2.977354	2.436773	2.890690
H	4.689113	2.033480	3.022855
H	4.140767	3.174699	1.797880
H	5.016853	-2.156977	-0.778546
H	5.632557	-2.048620	0.879319
H	4.089546	-2.858990	0.557272
H	2.030752	3.011735	0.436664
H	-0.817411	-0.039828	-2.487866
H	-0.789783	1.722822	-2.632355
H	-1.081912	-0.380337	0.459669
H	-3.026134	2.359600	-2.184436
H	-3.003039	-0.285381	1.977282
H	-4.971601	2.435746	-0.677431
H	1.468591	-1.764842	0.984612
H	1.499751	-2.006394	-3.293665
H	-0.337702	-3.420461	1.062009
H	-0.334175	-3.660490	-3.206350
H	-1.265311	-4.373927	-1.023658
H	-6.012702	0.562319	3.251736

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	1.340388
O1	C15	1.368764
O2	N7	1.363254
O2	C16	1.407724
O3	C27	1.337342
O3	H46	0.965513
O4	C27	1.202366
N5	C9	1.343115
N5	C12	1.440998
N5	N6	1.335008
N6	C10	1.312365
N7	C13	1.270349
C8	C9	1.385814
C8	C10	1.421485
C8	C13	1.449453
C10	C11	1.488724
C11	H30	1.091333
C11	H28	1.090721
C11	H29	1.087868
C12	H32	1.085124
C12	H33	1.090300
C12	H31	1.088173
C13	H34	1.084826
C14	C16	1.504355
C14	C18	1.389501
C14	C17	1.391156
C15	C22	1.387102
C15	C23	1.387686
C16	H36	1.094776
C16	H35	1.092937
C17	H37	1.082147
C17	C20	1.382876
C18	H38	1.083427
C18	C21	1.383477
C19	C27	1.480643
C19	C21	1.391045
C19	C20	1.393707
C20	H39	1.080976
C21	H40	1.081512
C22	H41	1.082688
C22	C24	1.388424
C23	H42	1.082167
C23	C25	1.384747
C24	H43	1.082102
C24	C26	1.385146
C25	C26	1.388410
C25	H44	1.082018
C26	H45	1.081176

Total SCF energy

	Value	Units
Total Energy	-1238.76380333	Eh
Nuclear Repulsion	2415.42399917	Eh
Electronic Energy	-3654.18780250	Eh
One Electron Energy	-6486.75202527	Eh
Two Electron Energy	2832.56422278	Eh
Potential Energy	-2472.45723426	Eh
Kinetic Energy	1233.69343093	Eh
Virial Ratio	2.00410991
Dispersion correction	-0.024579349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31385	-8.45150	0.86235
y	-4.97028	3.72933	-1.24095
z	1.03000	-1.11009	-0.08009
μ [Debye]			3.84647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76380333	Eh
Final Single Point Energy	-1238.78838267
Nuclear Repulsion	2415.42399917	Eh
Dispersion correction	-0.024579349	Eh

Report data

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