Fenpyroximate_E_CONF4_gas

Title:	Fenpyroximate_E_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346347
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_CONF4_gas
O	1.875850	-1.058357	0.702795
O	0.869764	1.448876	1.319250
O	-5.970836	-0.835807	0.395052
O	-5.236711	-0.359385	-1.652842
N	4.072818	-1.041245	0.022417
N	5.033735	-0.246498	-0.459042
N	1.204133	2.382422	0.387583
C	3.117294	0.925233	-0.201068
C	2.916502	-0.385672	0.203258
C	4.475357	0.930550	-0.615045
C	5.252500	2.085039	-1.142952
C	4.342082	-2.424993	0.320465
C	2.251674	2.082374	-0.268345
C	-1.560684	1.273078	1.360464
C	0.763636	-1.289362	-0.067176
C	-0.309790	1.813440	2.000323
C	-1.783366	1.391588	-0.008595
C	-2.525752	0.651395	2.144402
C	-3.894034	0.250267	0.212056
C	-2.932481	0.877830	-0.575598
C	-3.688375	0.150041	1.583968
C	-0.321368	-1.844172	0.596332
C	0.710530	-1.041998	-1.429389
C	-1.464639	-2.159204	-0.114746
C	-0.448315	-1.360021	-2.126731
C	-1.536505	-1.920127	-1.480380
C	-5.077932	-0.327488	-0.460592
H	6.273528	1.778437	-1.359810
H	4.818033	2.477875	-2.064147
H	5.289794	2.905435	-0.425311
H	4.373295	-2.601612	1.395061
H	3.586129	-3.071851	-0.120612
H	5.309859	-2.665799	-0.107210
H	2.536187	2.856419	-0.972945
H	-0.364958	2.903383	2.082270
H	-0.209179	1.410783	3.010490
H	-1.052501	1.878389	-0.639052
H	-2.364703	0.546688	3.210916
H	-3.087658	0.953778	-1.642729
H	-4.419553	-0.332239	2.217551
H	-0.264238	-2.019243	1.662326
H	1.552436	-0.608134	-1.952482
H	-2.312387	-2.582287	0.406938
H	-0.492210	-1.163083	-3.189760
H	-2.440096	-2.149685	-2.028671
H	-6.704523	-1.194754	-0.120047

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	C15	1.372311
O1	C9	1.336039
O2	N7	1.360630
O2	C16	1.410005
O3	C27	1.337084
O3	H46	0.965643
O4	C27	1.203199
N5	C12	1.440866
N5	C9	1.341472
N5	N6	1.336708
N6	C10	1.312084
N7	C13	1.271854
C8	C13	1.446651
C8	C10	1.419768
C8	C9	1.386459
C10	C11	1.488449
C11	H30	1.090619
C11	H29	1.091642
C11	H28	1.087902
C12	H31	1.089461
C12	H32	1.088319
C12	H33	1.085120
C13	H34	1.084691
C14	C16	1.505373
C14	C18	1.390110
C14	C17	1.392104
C15	C23	1.385508
C15	C22	1.387548
C16	H35	1.094411
C16	H36	1.092105
C17	C20	1.380545
C17	H37	1.081025
C18	H38	1.083675
C18	C21	1.384606
C19	C27	1.479145
C19	C20	1.392415
C19	C21	1.390857
C20	H39	1.081026
C21	H40	1.081038
C22	H41	1.081784
C22	C24	1.382731
C23	H42	1.081975
C23	C25	1.389369
C24	H43	1.081587
C24	C26	1.388265
C25	C26	1.384069
C25	H44	1.082008
C26	H45	1.081571

Total SCF energy

	Value	Units
Total Energy	-1238.76222832	Eh
Nuclear Repulsion	2495.41153480	Eh
Electronic Energy	-3734.17376312	Eh
One Electron Energy	-6647.07704694	Eh
Two Electron Energy	2912.90328382	Eh
Potential Energy	-2472.48546720	Eh
Kinetic Energy	1233.72323889	Eh
Virial Ratio	2.00408438
Dispersion correction	-0.028105738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40932	-9.35721	0.05211
y	-0.53891	-0.02415	-0.56306
z	-1.07990	1.69249	0.61259
μ [Debye]			2.11903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76222832	Eh
Final Single Point Energy	-1238.79033405
Nuclear Repulsion	2495.4115348	Eh
Dispersion correction	-0.028105738	Eh

Report data

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