fenpropidin_CONF28_gas

Title:	fenpropidin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437598
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_CONF28_gas
N	3.053346	-1.813801	-0.226988
C	3.240118	-0.407070	0.060241
C	1.941792	0.351388	0.341194
C	4.191677	-2.393615	-0.912692
C	2.702433	-2.585498	0.948779
C	3.900967	-3.819617	-1.355852
C	2.348207	-4.018910	0.583410
C	3.492999	-4.683040	-0.170029
C	0.983814	0.250627	-0.853265
C	2.255788	1.798001	0.699408
C	-0.390764	0.775067	-0.553871
C	-4.351014	2.332130	0.415034
C	-2.973642	1.763419	0.088541
C	-1.293200	0.018718	0.183251
C	-0.806290	2.036648	-0.968502
C	-2.555744	0.500943	0.498130
C	-2.066528	2.517327	-0.655730
C	-5.198532	1.362567	1.238382
C	-5.101360	2.633286	-0.888868
C	-4.188328	3.626310	1.223064
H	3.715399	0.053206	-0.812905
H	3.938271	-0.251596	0.902856
H	1.444934	-0.097964	1.208152
H	5.096771	-2.388859	-0.276486
H	4.422102	-1.778292	-1.785936
H	1.849264	-2.119753	1.445333
H	3.529166	-2.588285	1.684842
H	3.094120	-3.802637	-2.093772
H	4.781685	-4.233466	-1.852487
H	2.105420	-4.575884	1.491409
H	1.448890	-4.013324	-0.038955
H	3.211154	-5.685370	-0.499389
H	4.348462	-4.803962	0.503176
H	0.925700	-0.796064	-1.159985
H	1.414568	0.796453	-1.699635
H	2.914722	1.857806	1.567091
H	1.349322	2.354467	0.936296
H	2.752464	2.310476	-0.128197
H	-1.009280	-0.974001	0.515713
H	-0.131374	2.654461	-1.549934
H	-3.217189	-0.133690	1.072014
H	-2.342422	3.505305	-1.004855
H	-6.171339	1.809353	1.449734
H	-5.381115	0.425650	0.709236
H	-4.735217	1.126530	2.197910
H	-5.235522	1.727553	-1.481763
H	-6.089980	3.045921	-0.676856
H	-4.571563	3.356924	-1.508991
H	-5.163960	4.046881	1.476142
H	-3.650498	3.441517	2.153944
H	-3.637710	4.387995	0.670455

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	C2	1.447852
N1	C4	1.449887
N1	C5	1.449512
C2	C3	1.529655
C2	H21	1.095504
C2	H22	1.105256
C3	C10	1.523023
C3	H23	1.095628
C3	C9	1.534473
C4	H24	1.106334
C4	C6	1.521310
C4	H25	1.092828
C5	H27	1.106925
C5	C7	1.521066
C5	H26	1.091504
C6	H29	1.092512
C6	C8	1.522535
C6	H28	1.093534
C7	H31	1.093682
C7	H30	1.092533
C7	C8	1.522921
C8	H32	1.092053
C8	H33	1.095283
C9	C11	1.501379
C9	H34	1.092253
C9	H35	1.095362
C10	H37	1.089702
C10	H36	1.091167
C10	H38	1.092816
C11	C14	1.389174
C11	C15	1.391462
C12	C20	1.534367
C12	C19	1.534234
C12	C13	1.525511
C12	C18	1.528477
C13	C16	1.391491
C13	C17	1.394694
C14	C16	1.387698
C14	H39	1.084727
C15	C17	1.384586
C15	H40	1.084098
C16	H41	1.081486
C17	H42	1.083562
C18	H43	1.091165
C18	H45	1.091361
C18	H44	1.091396
C19	H47	1.092056
C19	H48	1.090362
C19	H46	1.090814
C20	H51	1.090285
C20	H50	1.090847
C20	H49	1.092148

Total SCF energy

	Value	Units
Total Energy	-797.53084038	Eh
Nuclear Repulsion	1562.39442574	Eh
Electronic Energy	-2359.92526612	Eh
One Electron Energy	-4179.70526266	Eh
Two Electron Energy	1819.77999654	Eh
Potential Energy	-1591.05478527	Eh
Kinetic Energy	793.52394489	Eh
Virial Ratio	2.00504950
Dispersion correction	-0.023443818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24417	-1.05019	0.19399
y	-1.05343	0.94283	-0.11060
z	3.27537	-3.13609	0.13928
μ [Debye]			0.66894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53084038	Eh
Final Single Point Energy	-797.5542842
Nuclear Repulsion	1562.39442574	Eh
Dispersion correction	-0.023443818	Eh

Report data

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