fenpropidin_CONF65_octanol

Title:	fenpropidin_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437570
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_CONF65_octanol
N	2.661139	-1.675629	-0.206578
C	2.179490	-0.359536	-0.588376
C	2.338646	0.688379	0.513686
C	1.701180	-2.378747	0.627294
C	3.023700	-2.479637	-1.361032
C	2.263002	-3.697393	1.134412
C	3.644727	-3.803435	-0.941751
C	2.708759	-4.579149	-0.024485
C	1.617176	1.990707	0.136713
C	3.809269	0.964207	0.798129
C	0.119230	1.869170	0.086491
C	-4.225750	1.457102	-0.058349
C	-2.709542	1.604945	0.019870
C	-0.580611	1.881815	-1.117667
C	-0.622802	1.724876	1.253918
C	-1.960757	1.754129	-1.149236
C	-2.005657	1.593882	1.222316
C	-4.566788	0.197723	-0.864592
C	-4.827053	2.683098	-0.755821
C	-4.866948	1.332007	1.323187
H	1.128974	-0.406172	-0.921000
H	2.755260	-0.020547	-1.456290
H	1.878502	0.313484	1.434883
H	0.764460	-2.572919	0.071994
H	1.428808	-1.748803	1.476619
H	3.737086	-1.916517	-1.968149
H	2.149317	-2.678851	-2.007890
H	3.110972	-3.496277	1.796162
H	1.503655	-4.203207	1.735869
H	3.885365	-4.387022	-1.833813
H	4.589611	-3.607583	-0.425453
H	3.193461	-5.486578	0.343396
H	1.829934	-4.902571	-0.592887
H	1.992734	2.345217	-0.828536
H	1.888697	2.756787	0.869178
H	3.930109	1.658800	1.631686
H	4.302760	1.405674	-0.072053
H	4.343568	0.048445	1.050933
H	-0.037790	1.995489	-2.049395
H	-0.116652	1.718308	2.213301
H	-2.457123	1.770303	-2.112509
H	-2.528539	1.485537	2.163232
H	-5.649164	0.063574	-0.928047
H	-4.184526	0.248777	-1.885295
H	-4.148600	-0.696909	-0.398705
H	-4.447130	2.809484	-1.770869
H	-5.913201	2.588174	-0.825288
H	-4.610238	3.600472	-0.204611
H	-5.948822	1.229966	1.219840
H	-4.510579	0.454650	1.866512
H	-4.683006	2.210707	1.944560

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	1.452534
N1	C5	1.452805
N1	C4	1.453010
C2	C3	1.529051
C2	H22	1.095308
C2	H21	1.102904
C3	C10	1.523063
C3	H23	1.095848
C3	C9	1.535801
C4	H25	1.091956
C4	C6	1.520408
C4	H24	1.106122
C5	H26	1.092984
C5	C7	1.521155
C5	H27	1.105738
C6	C8	1.522904
C6	H28	1.094264
C6	H29	1.092797
C7	C8	1.522874
C7	H31	1.094407
C7	H30	1.092820
C8	H32	1.092566
C8	H33	1.095452
C9	H34	1.094727
C9	H35	1.094124
C9	C11	1.503707
C10	H36	1.091732
C10	H38	1.089957
C10	H37	1.093455
C11	C15	1.390798
C11	C14	1.392815
C12	C13	1.525406
C12	C18	1.533744
C12	C20	1.528210
C12	C19	1.533329
C13	C16	1.396332
C13	C17	1.393360
C14	C16	1.386399
C14	H39	1.084294
C15	H40	1.084733
C15	C17	1.389405
C16	H41	1.083760
C17	H42	1.081881
C18	H44	1.091130
C18	H43	1.092502
C18	H45	1.091924
C19	H48	1.091978
C19	H47	1.092499
C19	H46	1.091163
C20	H50	1.091767
C20	H49	1.091579
C20	H51	1.091812

Solvation input


CPCM Dielectric	-0.01132673Eh
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	-797.54720035	Eh
Nuclear Repulsion	1579.73535479	Eh
Electronic Energy	-2377.28255514	Eh
One Electron Energy	-4214.88352207	Eh
Two Electron Energy	1837.60096692	Eh
Potential Energy	-1591.04001298	Eh
Kinetic Energy	793.49281263	Eh
Virial Ratio	2.00510955
Dispersion correction	-0.023409597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85072	0.51171	-0.33900
y	-6.80110	6.65494	-0.14616
z	-0.40318	0.22915	-0.17403
μ [Debye]			1.03739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54720035	Eh
Final Single Point Energy	-797.57060994
CPCM Dielectric	-0.01132673	Eh
Nuclear Repulsion	1579.73535479	Eh
Dispersion correction	-0.023409597	Eh

Report data

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