fenpropidin_CONF84_octanol

Title:	fenpropidin_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437566
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_CONF84_octanol
N	2.531374	-1.594858	-0.153433
C	2.360486	-0.221500	-0.595738
C	2.462944	0.791536	0.547366
C	1.305153	-2.111127	0.433432
C	2.986477	-2.459448	-1.229212
C	1.499565	-3.505877	1.005993
C	3.252380	-3.872797	-0.731806
C	2.014735	-4.459287	-0.063705
C	1.767093	2.111648	0.181704
C	3.916623	1.027267	0.935295
C	0.274161	1.964742	0.083219
C	-4.027169	1.244955	-0.111201
C	-2.527632	1.521168	-0.071952
C	-0.392860	1.974953	-1.134503
C	-0.490363	1.749151	1.230523
C	-1.765908	1.759148	-1.211376
C	-1.854940	1.531741	1.154040
C	-4.298348	-0.142619	0.484636
C	-4.585707	1.270499	-1.533005
C	-4.763283	2.305775	0.716073
H	1.405333	-0.103674	-1.133545
H	3.143166	0.011010	-1.325647
H	1.945479	0.387297	1.423967
H	0.491161	-2.136244	-0.315326
H	0.969094	-1.436756	1.224098
H	3.904102	-2.039456	-1.650089
H	2.252438	-2.500017	-2.055639
H	2.210377	-3.459131	1.836723
H	0.551710	-3.859782	1.419239
H	3.572795	-4.495212	-1.570878
H	4.081842	-3.851014	-0.017843
H	2.232626	-5.441543	0.363600
H	1.233802	-4.612383	-0.817367
H	2.170893	2.491800	-0.761826
H	2.011204	2.857377	0.944073
H	4.422535	0.085714	1.153376
H	3.997086	1.656752	1.823621
H	4.467615	1.520104	0.130204
H	0.165251	2.146099	-2.048350
H	-0.008670	1.745317	2.202468
H	-2.228727	1.770782	-2.189288
H	-2.402222	1.362008	2.073890
H	-5.367406	-0.367255	0.463029
H	-3.784564	-0.923799	-0.079812
H	-3.971767	-0.216135	1.523257
H	-4.126274	0.512624	-2.170627
H	-5.657818	1.066633	-1.511123
H	-4.451276	2.241437	-2.014068
H	-5.840269	2.122746	0.702776
H	-4.447034	2.305357	1.760557
H	-4.592423	3.308386	0.318447

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	1.452910
N1	C5	1.453250
N1	C4	1.454153
C2	C3	1.530825
C2	H22	1.095179
C2	H21	1.102468
C3	C10	1.522905
C3	H23	1.095266
C3	C9	1.536429
C4	H25	1.092183
C4	C6	1.520181
C4	H24	1.106279
C5	C7	1.521733
C5	H27	1.106093
C5	H26	1.093420
C6	C8	1.522710
C6	H28	1.094327
C6	H29	1.092909
C7	C8	1.523842
C7	H30	1.092752
C7	H31	1.094635
C8	H32	1.093112
C8	H33	1.096039
C9	H34	1.094449
C9	H35	1.094033
C9	C11	1.503372
C10	H37	1.091718
C10	H36	1.090884
C10	H38	1.093001
C11	C14	1.388477
C11	C15	1.395451
C12	C13	1.525269
C12	C19	1.527790
C12	C18	1.534249
C12	C20	1.533488
C13	C17	1.398457
C13	C16	1.391095
C14	H39	1.084387
C14	C16	1.392028
C15	C17	1.383903
C15	H40	1.084767
C16	H41	1.081965
C17	H42	1.083721
C18	H45	1.091235
C18	H43	1.092618
C18	H44	1.092162
C19	H47	1.091541
C19	H46	1.091794
C19	H48	1.091885
C20	H51	1.092029
C20	H50	1.091311
C20	H49	1.092509

Solvation input


CPCM Dielectric	-0.01159366Eh
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	-797.54663423	Eh
Nuclear Repulsion	1599.21361766	Eh
Electronic Energy	-2396.76025188	Eh
One Electron Energy	-4253.85841451	Eh
Two Electron Energy	1857.09816263	Eh
Potential Energy	-1591.03369535	Eh
Kinetic Energy	793.48706113	Eh
Virial Ratio	2.00511612
Dispersion correction	-0.023947323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46625	1.15284	-0.31341
y	-7.32474	7.18809	-0.13665
z	-0.13465	-0.05144	-0.18609
μ [Debye]			0.98945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54663423	Eh
Final Single Point Energy	-797.57058155
CPCM Dielectric	-0.01159366	Eh
Nuclear Repulsion	1599.21361766	Eh
Dispersion correction	-0.023947323	Eh

Report data

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