fenpropidin_CONF16_octanol

Title:	fenpropidin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437581
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_CONF16_octanol
N	2.242119	-1.527775	-0.347133
C	2.356035	-0.158475	-0.805578
C	2.594238	0.875061	0.294804
C	1.696240	-2.384552	-1.385003
C	3.492429	-2.054562	0.169019
C	1.446140	-3.794393	-0.873100
C	3.314037	-3.453092	0.739535
C	2.723277	-4.393208	-0.301302
C	1.572378	0.777660	1.441626
C	2.640254	2.265853	-0.327002
C	0.144494	0.992986	1.025883
C	-3.962582	1.682853	-0.293079
C	-2.533103	1.414819	0.167084
C	-0.427138	2.264994	1.029117
C	-0.654913	-0.061381	0.597441
C	-1.731000	2.470400	0.607860
C	-1.963891	0.144396	0.177265
C	-4.679866	0.405492	-0.727333
C	-3.941385	2.650968	-1.482191
C	-4.754717	2.312878	0.858825
H	1.424977	0.097081	-1.321506
H	3.156051	-0.051313	-1.561062
H	3.576060	0.695820	0.745813
H	2.366499	-2.435201	-2.263593
H	0.758197	-1.946767	-1.737244
H	3.866684	-1.393377	0.953139
H	4.270235	-2.077480	-0.617307
H	0.672213	-3.765559	-0.098930
H	1.056066	-4.410711	-1.687231
H	4.278775	-3.822425	1.095485
H	2.653090	-3.402163	1.610710
H	2.533569	-5.379457	0.128200
H	3.447656	-4.538234	-1.110504
H	1.844772	1.517453	2.199911
H	1.670664	-0.200383	1.917681
H	1.701563	2.526135	-0.820321
H	3.430038	2.329814	-1.078619
H	2.844351	3.031795	0.423366
H	0.155717	3.112387	1.372567
H	-0.248669	-1.065783	0.589202
H	-2.125901	3.479452	0.629419
H	-2.535415	-0.716314	-0.143883
H	-5.697757	0.642555	-1.042520
H	-4.186249	-0.080192	-1.571639
H	-4.753900	-0.322519	0.082934
H	-3.375674	2.239613	-2.320767
H	-4.957212	2.847264	-1.833603
H	-3.495741	3.612729	-1.223025
H	-4.788612	1.649768	1.725778
H	-4.323311	3.261043	1.183276
H	-5.784508	2.511992	0.552694

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	1.452317
N1	C5	1.451617
N1	C2	1.448493
C2	C3	1.528325
C2	H21	1.094696
C2	H22	1.105561
C3	H23	1.095222
C3	C9	1.539118
C3	C10	1.524160
C4	H24	1.106225
C4	C6	1.520607
C4	H25	1.093460
C5	H26	1.091823
C5	C7	1.520920
C5	H27	1.106262
C6	H29	1.093076
C6	C8	1.522042
C6	H28	1.095050
C7	C8	1.521893
C7	H30	1.092624
C7	H31	1.094710
C8	H32	1.092313
C8	H33	1.095703
C9	H34	1.093841
C9	H35	1.092180
C9	C11	1.502684
C10	H37	1.092144
C10	H36	1.091903
C10	H38	1.091501
C11	C15	1.390793
C11	C14	1.394553
C12	C19	1.533520
C12	C20	1.533392
C12	C18	1.527980
C12	C13	1.525452
C13	C17	1.392150
C13	C16	1.397106
C14	C16	1.385534
C14	H39	1.084321
C15	H40	1.083478
C15	C17	1.390077
C16	H41	1.083789
C17	H42	1.081942
C18	H45	1.091794
C18	H43	1.091624
C18	H44	1.091970
C19	H48	1.091215
C19	H46	1.091994
C19	H47	1.092670
C20	H49	1.092003
C20	H50	1.091053
C20	H51	1.092626

Solvation input


CPCM Dielectric	-0.00981052Eh
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	-797.54573812	Eh
Nuclear Repulsion	1615.46679979	Eh
Electronic Energy	-2413.01253791	Eh
One Electron Energy	-4286.47502315	Eh
Two Electron Energy	1873.46248524	Eh
Potential Energy	-1591.04700809	Eh
Kinetic Energy	793.50126998	Eh
Virial Ratio	2.00509699
Dispersion correction	-0.025225539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38834	0.70170	0.31336
y	-1.94053	1.87030	-0.07023
z	-4.99118	4.71036	-0.28083
μ [Debye]			1.08435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54573812	Eh
Final Single Point Energy	-797.57096366
CPCM Dielectric	-0.00981052	Eh
Nuclear Repulsion	1615.46679979	Eh
Dispersion correction	-0.025225539	Eh

Report data

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