fenpropidin_CONF89_gas

Title:	fenpropidin_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H31N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
fenpropidin_CONF89_gas
N	2.500154	-1.926201	-0.093952
C	1.786877	-0.774118	0.416576
C	2.226153	0.544209	-0.221922
C	3.840248	-2.040693	0.445936
C	1.759216	-3.159527	0.078090
C	4.620250	-3.153103	-0.238847
C	2.450870	-4.316894	-0.626268
C	3.880076	-4.478861	-0.125611
C	1.552787	1.743498	0.470359
C	1.993969	0.524163	-1.726709
C	0.051841	1.770249	0.383373
C	-4.300046	1.797089	0.060686
C	-2.781994	1.777114	0.200165
C	-0.603036	2.364843	-0.692569
C	-0.739783	1.193782	1.367765
C	-1.983648	2.365871	-0.781284
C	-2.125460	1.194129	1.278206
C	-4.699273	1.069063	-1.229598
C	-4.788258	3.250501	0.002024
C	-4.998084	1.106654	1.232239
H	1.871154	-0.700512	1.517064
H	0.723046	-0.914166	0.204682
H	3.300176	0.677262	-0.050384
H	3.815769	-2.230511	1.536437
H	4.366273	-1.093904	0.310300
H	0.757491	-3.022905	-0.335892
H	1.626705	-3.411964	1.147369
H	4.755744	-2.893550	-1.292603
H	5.616340	-3.225384	0.203849
H	1.878497	-5.234204	-0.470431
H	2.456774	-4.120706	-1.702153
H	4.399774	-5.262671	-0.680981
H	3.864068	-4.797369	0.922463
H	1.957745	2.661545	0.035673
H	1.852156	1.750722	1.522590
H	2.339626	1.446838	-2.196902
H	0.935375	0.404916	-1.964842
H	2.527687	-0.308811	-2.181068
H	-0.021706	2.839438	-1.474407
H	-0.268579	0.735546	2.229975
H	-2.443952	2.841808	-1.638913
H	-2.688651	0.729848	2.076065
H	-5.784434	1.071628	-1.352622
H	-4.268739	1.537665	-2.115058
H	-4.365826	0.030511	-1.212606
H	-5.875388	3.287127	-0.094331
H	-4.513200	3.793823	0.907063
H	-4.366734	3.790746	-0.846246
H	-4.716605	0.055491	1.315516
H	-4.779632	1.593181	2.184349
H	-6.079453	1.141714	1.091820

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C4	1.449289
N1	C2	1.447998
N1	C5	1.449027
C2	H21	1.106162
C2	C3	1.529258
C2	H22	1.093732
C3	C10	1.522726
C3	H23	1.095743
C3	C9	1.539795
C4	H25	1.091563
C4	H24	1.107169
C4	C6	1.521442
C5	H27	1.106635
C5	C7	1.521185
C5	H26	1.092474
C6	C8	1.522601
C6	H28	1.093676
C6	H29	1.092428
C7	C8	1.522997
C7	H31	1.093642
C7	H30	1.092407
C8	H33	1.095519
C8	H32	1.092190
C9	H34	1.093505
C9	H35	1.094013
C9	C11	1.503702
C10	H37	1.091581
C10	H36	1.091737
C10	H38	1.088643
C11	C14	1.392859
C11	C15	1.388528
C12	C19	1.534340
C12	C13	1.524577
C12	C20	1.528559
C12	C18	1.534352
C13	C16	1.395433
C13	C17	1.390353
C14	C16	1.383460
C14	H39	1.083723
C15	C17	1.388568
C15	H40	1.084168
C16	H41	1.083477
C17	H42	1.081351
C18	H44	1.090407
C18	H45	1.090901
C18	H43	1.092115
C19	H47	1.090849
C19	H46	1.092006
C19	H48	1.090463
C20	H49	1.091379
C20	H51	1.091011
C20	H50	1.091303

Total SCF energy

	Value	Units
Total Energy	-797.52877124	Eh
Nuclear Repulsion	1577.05159057	Eh
Electronic Energy	-2374.58036180	Eh
One Electron Energy	-4209.03773258	Eh
Two Electron Energy	1834.45737077	Eh
Potential Energy	-1591.05767699	Eh
Kinetic Energy	793.52890575	Eh
Virial Ratio	2.00504060
Dispersion correction	-0.023874113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99849	0.98556	-0.01293
y	-6.36268	6.24536	-0.11732
z	-2.23218	2.35796	0.12579
μ [Debye]			0.43844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52877124	Eh
Final Single Point Energy	-797.55264535
Nuclear Repulsion	1577.05159057	Eh
Dispersion correction	-0.023874113	Eh

Report data

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