fenpropidin_CONF11_octanol

Title:	fenpropidin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437585
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_CONF11_octanol
N	1.980397	-1.068100	-0.254551
C	3.181095	-0.261564	-0.308155
C	3.081792	1.090548	0.399989
C	1.913808	-2.037851	-1.329862
C	1.786576	-1.693565	1.038204
C	0.571848	-2.753592	-1.345339
C	0.442479	-2.401327	1.120006
C	0.292871	-3.417558	-0.003811
C	2.090597	2.046031	-0.281633
C	4.464224	1.734291	0.439760
C	0.639437	1.666750	-0.183482
C	-3.562064	0.533797	0.180513
C	-2.099395	0.936931	0.023954
C	-0.112974	1.352651	-1.306978
C	-0.010775	1.638442	1.049424
C	-1.452222	0.992463	-1.207275
C	-1.344943	1.280282	1.149843
C	-3.660815	-0.671342	1.123911
C	-4.204190	0.149194	-1.151633
C	-4.348715	1.709407	0.773845
H	3.415535	-0.067724	-1.360431
H	4.049931	-0.812011	0.096619
H	2.760161	0.938281	1.436111
H	2.725072	-2.787207	-1.259448
H	2.058624	-1.514498	-2.278895
H	1.839832	-0.932238	1.819553
H	2.593852	-2.419000	1.255758
H	-0.217594	-2.029146	-1.570455
H	0.566529	-3.490650	-2.152091
H	0.348667	-2.884300	2.095699
H	-0.358718	-1.657505	1.056639
H	-0.705356	-3.862047	0.006895
H	1.002842	-4.237734	0.150661
H	2.369886	2.152579	-1.334890
H	2.220755	3.037516	0.164943
H	4.847092	1.917430	-0.567681
H	5.186900	1.098470	0.954495
H	4.442484	2.693221	0.960360
H	0.355691	1.370481	-2.284692
H	0.533469	1.899919	1.950619
H	-1.982434	0.746445	-2.117833
H	-1.803185	1.270695	2.132194
H	-3.256607	-0.454796	2.113999
H	-4.703639	-0.969429	1.257014
H	-3.119442	-1.532438	0.725418
H	-3.705193	-0.702257	-1.619457
H	-5.246034	-0.135307	-0.991211
H	-4.202806	0.974467	-1.866582
H	-4.301109	2.585507	0.123689
H	-5.401818	1.445388	0.897558
H	-3.968974	2.003335	1.753794

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	1.447429
N1	C4	1.449533
N1	C5	1.449134
C2	C3	1.529554
C2	H21	1.095363
C2	H22	1.105310
C3	H23	1.095528
C3	C10	1.525485
C3	C9	1.536237
C4	C6	1.520980
C4	H25	1.093405
C4	H24	1.106635
C5	H26	1.092228
C5	H27	1.106924
C5	C7	1.521255
C6	H29	1.092763
C6	H28	1.094860
C6	C8	1.522622
C7	H31	1.095081
C7	H30	1.092722
C7	C8	1.522522
C8	H32	1.092768
C8	H33	1.095723
C9	H34	1.094854
C9	H35	1.095177
C9	C11	1.503114
C10	H38	1.091350
C10	H37	1.091550
C10	H36	1.093190
C11	C14	1.388173
C11	C15	1.394143
C12	C20	1.533924
C12	C13	1.525263
C12	C19	1.528024
C12	C18	1.533660
C13	C16	1.392064
C13	C17	1.398111
C14	H39	1.084384
C14	C16	1.390418
C15	C17	1.385051
C15	H40	1.084769
C16	H41	1.082019
C17	H42	1.084016
C18	H45	1.092414
C18	H43	1.091124
C18	H44	1.092728
C19	H47	1.091840
C19	H46	1.092166
C19	H48	1.091893
C20	H51	1.091282
C20	H50	1.092720
C20	H49	1.092026

Solvation input


CPCM Dielectric	-0.01160916Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.54324081	Eh
Nuclear Repulsion	1681.62005835	Eh
Electronic Energy	-2479.16329917	Eh
One Electron Energy	-4419.21962485	Eh
Two Electron Energy	1940.05632568	Eh
Potential Energy	-1591.03533810	Eh
Kinetic Energy	793.49209728	Eh
Virial Ratio	2.00510546
Dispersion correction	-0.027906265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33688	1.61763	0.28076
y	-6.11462	5.84912	-0.26550
z	1.43287	-1.31627	0.11660
μ [Debye]			1.02593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54324081	Eh
Final Single Point Energy	-797.57114708
CPCM Dielectric	-0.01160916	Eh
Nuclear Repulsion	1681.62005835	Eh
Dispersion correction	-0.027906265	Eh

Report data

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