fenpropidin_CONF1_gas

Title:	fenpropidin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437607
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_CONF1_gas
N	1.905483	-1.003210	-0.176048
C	3.122356	-0.252090	-0.368873
C	3.141401	1.098064	0.351304
C	1.588568	-1.897750	-1.266356
C	1.839502	-1.667122	1.106459
C	0.190522	-2.476317	-1.106401
C	0.453267	-2.240157	1.359201
C	0.043708	-3.181441	0.234978
C	2.145149	2.101202	-0.248942
C	4.549249	1.683561	0.308007
C	0.698533	1.699884	-0.185239
C	-3.441753	0.359691	0.069904
C	-2.008152	0.863766	-0.049688
C	0.034544	1.600498	1.034038
C	-0.029569	1.424113	-1.331135
C	-1.283258	1.188498	1.099299
C	-1.353972	1.012065	-1.266729
C	-4.053198	0.025013	-1.290547
C	-4.311312	1.432635	0.737341
C	-3.454210	-0.915820	0.922960
H	3.243092	-0.059438	-1.440787
H	4.013487	-0.833703	-0.069334
H	2.879561	0.943480	1.404201
H	2.318738	-2.725903	-1.350315
H	1.643918	-1.336169	-2.202540
H	2.080235	-0.951052	1.895295
H	2.592103	-2.476965	1.178900
H	-0.530978	-1.656999	-1.169243
H	-0.017800	-3.161413	-1.931863
H	0.441395	-2.755578	2.322618
H	-0.257510	-1.412099	1.422387
H	-0.982207	-3.529822	0.377910
H	0.679796	-4.073622	0.252681
H	2.424955	2.288341	-1.291314
H	2.273629	3.057730	0.268686
H	4.877999	1.847962	-0.721117
H	5.273283	1.018654	0.780960
H	4.598522	2.643996	0.822749
H	0.561095	1.834142	1.952948
H	0.449428	1.509470	-2.299997
H	-1.752447	1.112616	2.073372
H	-1.867073	0.795304	-2.193914
H	-4.106175	0.898459	-1.942791
H	-3.492428	-0.753818	-1.810645
H	-5.072169	-0.342443	-1.159186
H	-4.320222	2.351341	0.149061
H	-5.342671	1.086913	0.836770
H	-3.953954	1.685245	1.736185
H	-4.468798	-1.310066	1.013300
H	-2.830383	-1.692434	0.476230
H	-3.082797	-0.736899	1.932619

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	1.445479
N1	C2	1.442963
N1	C5	1.445668
C2	H21	1.095761
C2	H22	1.105492
C2	C3	1.530338
C3	C10	1.525358
C3	H23	1.095924
C3	C9	1.535936
C4	C6	1.521466
C4	H24	1.107265
C4	H25	1.093104
C5	H26	1.092232
C5	H27	1.107927
C5	C7	1.521149
C6	H28	1.093523
C6	H29	1.092768
C6	C8	1.522515
C7	H30	1.092690
C7	H31	1.093104
C7	C8	1.522377
C8	H32	1.092841
C8	H33	1.095860
C9	H35	1.095167
C9	C11	1.502602
C9	H34	1.095377
C10	H38	1.090790
C10	H37	1.090876
C10	H36	1.092795
C11	C15	1.385374
C11	C14	1.391904
C12	C19	1.533888
C12	C13	1.524338
C12	C18	1.528627
C12	C20	1.534532
C13	C17	1.389652
C13	C16	1.396815
C14	C16	1.382246
C14	H39	1.084546
C15	C17	1.388515
C15	H40	1.084167
C16	H41	1.083843
C17	H42	1.081633
C18	H45	1.091138
C18	H44	1.091578
C18	H43	1.091392
C19	H48	1.090507
C19	H47	1.092296
C19	H46	1.090951
C20	H51	1.090583
C20	H49	1.092236
C20	H50	1.091722

Total SCF energy

	Value	Units
Total Energy	-797.52557736	Eh
Nuclear Repulsion	1706.41225727	Eh
Electronic Energy	-2503.93783462	Eh
One Electron Energy	-4468.01556148	Eh
Two Electron Energy	1964.07772685	Eh
Potential Energy	-1591.06492032	Eh
Kinetic Energy	793.53934296	Eh
Virial Ratio	2.00502336
Dispersion correction	-0.029743951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54352	1.68039	0.13687
y	-6.48129	6.34304	-0.13825
z	1.21305	-1.16837	0.04469
μ [Debye]			0.50736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52557736	Eh
Final Single Point Energy	-797.55532131
Nuclear Repulsion	1706.41225727	Eh
Dispersion correction	-0.029743951	Eh

Report data

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