fenpropidin_CONF1_octanol

Title:	fenpropidin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437587
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_octanol
N	1.886583	-1.021228	-0.177888
C	3.091025	-0.245060	-0.381674
C	3.113034	1.100014	0.349589
C	1.604977	-1.937968	-1.262959
C	1.855050	-1.692522	1.104812
C	0.228181	-2.565786	-1.103967
C	0.491669	-2.313893	1.369413
C	0.095772	-3.261187	0.244461
C	2.140615	2.127360	-0.252606
C	4.528198	1.668068	0.319489
C	0.686102	1.756939	-0.191498
C	-3.452581	0.397787	0.065951
C	-2.025145	0.921097	-0.055464
C	0.019199	1.662529	1.029314
C	-0.044969	1.485938	-1.339324
C	-1.300463	1.249842	1.095044
C	-1.371585	1.073309	-1.274244
C	-4.062817	0.058707	-1.293247
C	-4.334845	1.453291	0.742946
C	-3.444141	-0.879188	0.916321
H	3.194696	-0.045019	-1.453532
H	3.990583	-0.820459	-0.097414
H	2.841355	0.943827	1.399501
H	2.363353	-2.741136	-1.332440
H	1.649316	-1.387616	-2.206338
H	2.084138	-0.974944	1.895698
H	2.632249	-2.478699	1.163715
H	-0.530108	-1.781181	-1.189983
H	0.053356	-3.269453	-1.921537
H	0.512569	-2.838852	2.327566
H	-0.250362	-1.514875	1.460255
H	-0.923903	-3.626521	0.389934
H	0.747579	-4.141505	0.264987
H	2.425519	2.309582	-1.293912
H	2.289227	3.076493	0.272722
H	4.870951	1.827339	-0.706312
H	5.239537	0.995291	0.801969
H	4.583907	2.628421	0.835002
H	0.546408	1.892323	1.949072
H	0.433359	1.569330	-2.309014
H	-1.768800	1.172553	2.069518
H	-1.883281	0.855990	-2.202513
H	-4.127987	0.930510	-1.947246
H	-3.496990	-0.714324	-1.817407
H	-5.077886	-0.319778	-1.158407
H	-4.369820	2.375365	0.159117
H	-5.359372	1.087964	0.846571
H	-3.977620	1.706498	1.742376
H	-4.454579	-1.284550	1.009994
H	-2.818015	-1.652441	0.464862
H	-3.072712	-0.697835	1.925990

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	1.448134
N1	C2	1.447289
N1	C5	1.448085
C2	H21	1.095282
C2	H22	1.105030
C2	C3	1.531161
C3	C10	1.525215
C3	H23	1.095682
C3	C9	1.537426
C4	C6	1.521513
C4	H24	1.106816
C4	H25	1.093077
C5	H26	1.092200
C5	H27	1.107060
C5	C7	1.521487
C6	H28	1.094535
C6	C8	1.522949
C6	H29	1.092763
C7	H30	1.092738
C7	H31	1.094208
C7	C8	1.523029
C8	H32	1.092872
C8	H33	1.095552
C9	H35	1.094947
C9	C11	1.502183
C9	H34	1.094849
C10	H38	1.091391
C10	H37	1.091521
C10	H36	1.093213
C11	C15	1.387592
C11	C14	1.394294
C12	C19	1.533232
C12	C13	1.525178
C12	C18	1.527999
C12	C20	1.534231
C13	C17	1.391307
C13	C16	1.398895
C14	C16	1.384247
C14	H39	1.084762
C15	C17	1.390830
C15	H40	1.084459
C16	H41	1.083934
C17	H42	1.082009
C18	H45	1.091695
C18	H44	1.092008
C18	H43	1.091789
C19	H48	1.091139
C19	H47	1.092638
C19	H46	1.091925
C20	H51	1.090999
C20	H49	1.092739
C20	H50	1.092597

Solvation input


CPCM Dielectric	-0.01139371Eh
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	-797.54218721	Eh
Nuclear Repulsion	1697.51347838	Eh
Electronic Energy	-2495.05566559	Eh
One Electron Energy	-4450.98195497	Eh
Two Electron Energy	1955.92628938	Eh
Potential Energy	-1591.04019221	Eh
Kinetic Energy	793.49800499	Eh
Virial Ratio	2.00509665
Dispersion correction	-0.029127753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38565	1.66406	0.27841
y	-6.86333	6.55033	-0.31300
z	1.27464	-1.18556	0.08909
μ [Debye]			1.08858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54218721	Eh
Final Single Point Energy	-797.57131497
CPCM Dielectric	-0.01139371	Eh
Nuclear Repulsion	1697.51347838	Eh
Dispersion correction	-0.029127753	Eh

Report data

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