fenpropidin_CONF21_water

Title:	fenpropidin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437555
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_CONF21_water
N	3.065605	-1.883773	-0.175640
C	3.148275	-0.433614	-0.142993
C	1.841889	0.301082	0.156936
C	4.307896	-2.433187	-0.700842
C	2.787957	-2.422013	1.147619
C	4.274706	-3.951002	-0.784505
C	2.704482	-3.940604	1.145908
C	3.975965	-4.557464	0.579060
C	0.756649	-0.074928	-0.859787
C	2.117282	1.800032	0.168743
C	-0.567886	0.582558	-0.602681
C	-4.424642	2.455245	0.216956
C	-3.068260	1.826893	-0.084039
C	-1.424356	0.100389	0.386776
C	-0.984043	1.696582	-1.320633
C	-2.643486	0.707411	0.638680
C	-2.208698	2.306830	-1.067667
C	-4.705348	3.678565	-0.654788
C	-4.468945	2.891617	1.686306
C	-5.526346	1.418670	-0.037120
H	3.501926	-0.097146	-1.123528
H	3.909981	-0.102687	0.585633
H	1.484938	0.023766	1.154844
H	5.171094	-2.128370	-0.081342
H	4.478886	-2.011921	-1.694509
H	1.842695	-2.014830	1.511014
H	3.562633	-2.104995	1.869818
H	3.511147	-4.261493	-1.503912
H	5.233270	-4.306436	-1.168967
H	2.526630	-4.284992	2.167083
H	1.841687	-4.258380	0.552309
H	3.884498	-5.643799	0.511630
H	4.811845	-4.353076	1.256653
H	0.625362	-1.158485	-0.849745
H	1.110307	0.188171	-1.862129
H	2.441236	2.151382	-0.814272
H	2.904076	2.047900	0.883515
H	1.233352	2.373330	0.449046
H	-1.134922	-0.770760	0.964743
H	-0.345258	2.098124	-2.099306
H	-3.277827	0.291442	1.412884
H	-2.480476	3.169721	-1.660875
H	-3.966817	4.468544	-0.506176
H	-4.724584	3.431716	-1.717788
H	-5.681926	4.093543	-0.400105
H	-3.697735	3.633332	1.902671
H	-5.436805	3.339656	1.921731
H	-4.323824	2.052013	2.367423
H	-6.509074	1.846462	0.172212
H	-5.523689	1.085491	-1.076497
H	-5.411293	0.537147	0.595297

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	1.452880
N1	C4	1.456358
N1	C5	1.455268
C2	H21	1.095321
C2	C3	1.528522
C2	H22	1.104810
C3	C10	1.524084
C3	H23	1.095508
C3	C9	1.533902
C4	H24	1.105353
C4	C6	1.520481
C4	H25	1.092738
C5	H27	1.105529
C5	C7	1.520884
C5	H26	1.091501
C6	H28	1.094063
C6	H29	1.092240
C6	C8	1.521957
C7	H31	1.094421
C7	H30	1.092260
C7	C8	1.522663
C8	H33	1.095263
C8	H32	1.092262
C9	H35	1.094982
C9	C11	1.500928
C9	H34	1.091528
C10	H37	1.091505
C10	H38	1.090217
C10	H36	1.093029
C11	C15	1.389133
C11	C14	1.394652
C12	C19	1.533419
C12	C18	1.528151
C12	C20	1.533882
C12	C13	1.524859
C13	C16	1.398569
C13	C17	1.391657
C14	C16	1.384994
C14	H39	1.084767
C15	C17	1.391465
C15	H40	1.084257
C16	H41	1.083887
C17	H42	1.081822
C18	H45	1.091226
C18	H43	1.091595
C18	H44	1.091455
C19	H47	1.092207
C19	H46	1.091659
C19	H48	1.090832
C20	H49	1.092053
C20	H51	1.090996
C20	H50	1.091476

Solvation input


CPCM Dielectric	-0.01303869Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.53365402	Eh
Nuclear Repulsion	1555.27115411	Eh
Electronic Energy	-2352.80480813	Eh
One Electron Energy	-4165.98697874	Eh
Two Electron Energy	1813.18217060	Eh
Potential Energy	-1591.03850762	Eh
Kinetic Energy	793.50485360	Eh
Virial Ratio	2.00507722
Dispersion correction	-0.023222811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99380	-1.68181	0.31199
y	-0.25205	0.26414	0.01209
z	3.51497	-3.15524	0.35973
μ [Debye]			1.21074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53365402	Eh
Final Single Point Energy	-797.55687683
CPCM Dielectric	-0.01303869	Eh
Nuclear Repulsion	1555.27115411	Eh
Dispersion correction	-0.023222811	Eh

Report data

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