fenpropidin_CONF68_water

Title:	fenpropidin_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437539
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_CONF68_water
N	2.124673	-1.553715	-0.670335
C	2.503067	-0.209345	-1.074608
C	2.724268	0.846506	0.036187
C	3.122839	-2.195189	0.168937
C	0.809880	-1.603612	-0.050949
C	2.772408	-3.652834	0.428256
C	0.364120	-3.035818	0.196527
C	1.386545	-3.775179	1.049114
C	1.935125	2.138944	-0.242427
C	4.204104	1.165510	0.214609
C	0.450163	1.925572	-0.185961
C	-3.777468	0.873330	0.059106
C	-2.311358	1.274813	-0.054905
C	-0.186026	1.710536	1.036915
C	-0.328452	1.844792	-1.332771
C	-1.530830	1.391498	1.100043
C	-1.681734	1.524165	-1.270058
C	-4.526015	1.900962	0.915564
C	-3.867164	-0.505124	0.726752
C	-4.462453	0.791247	-1.303458
H	1.734523	0.139481	-1.769136
H	3.419303	-0.289407	-1.668540
H	2.356757	0.445085	0.987101
H	3.237519	-1.684971	1.140484
H	4.092212	-2.130200	-0.332001
H	0.095885	-1.101868	-0.708857
H	0.784116	-1.062408	0.909121
H	2.806835	-4.208886	-0.513147
H	3.529003	-4.092058	1.082443
H	-0.613625	-3.025183	0.684074
H	0.234155	-3.551321	-0.759584
H	1.107192	-4.824219	1.168223
H	1.401651	-3.338629	2.053595
H	2.221773	2.532138	-1.222529
H	2.227987	2.892278	0.494551
H	4.622309	1.609184	-0.692202
H	4.782528	0.266887	0.435043
H	4.365892	1.870922	1.031821
H	0.386644	1.775045	1.955565
H	0.127537	2.017847	-2.301104
H	-1.976532	1.219502	2.072736
H	-2.234167	1.461781	-2.198043
H	-5.577247	1.621371	1.012996
H	-4.112968	1.974432	1.922548
H	-4.486565	2.894925	0.466004
H	-4.909290	-0.819355	0.816844
H	-3.340589	-1.262288	0.142013
H	-3.438787	-0.502179	1.729910
H	-3.995330	0.049899	-1.954288
H	-5.505614	0.497969	-1.173707
H	-4.456445	1.749670	-1.825678

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	C5	1.454238
N1	C4	1.453342
N1	C2	1.453943
C2	H22	1.094830
C2	C3	1.548424
C2	H21	1.093027
C3	C10	1.524307
C3	H23	1.095646
C3	C9	1.539730
C4	H25	1.093090
C4	C6	1.521439
C4	H24	1.103348
C5	H27	1.102406
C5	H26	1.092876
C5	C7	1.520250
C6	H28	1.093901
C6	H29	1.092389
C6	C8	1.523499
C7	H30	1.092612
C7	H31	1.093976
C7	C8	1.522797
C8	H33	1.095348
C8	H32	1.092113
C9	H34	1.094243
C9	C11	1.501276
C9	H35	1.093808
C10	H38	1.091612
C10	H37	1.091187
C10	H36	1.092725
C11	C15	1.388503
C11	C14	1.395135
C12	C20	1.527260
C12	C19	1.534253
C12	C13	1.524357
C12	C18	1.532929
C13	C17	1.391115
C13	C16	1.398837
C14	H39	1.084449
C14	C16	1.383571
C15	C17	1.392159
C15	H40	1.084225
C16	H41	1.083681
C17	H42	1.081772
C18	H45	1.091615
C18	H44	1.090881
C18	H43	1.092132
C19	H47	1.092016
C19	H48	1.090799
C19	H46	1.092192
C20	H50	1.091344
C20	H49	1.091504
C20	H51	1.091478

Solvation input


CPCM Dielectric	-0.01343499Eh
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	-797.52972812	Eh
Nuclear Repulsion	1645.67439954	Eh
Electronic Energy	-2443.20412766	Eh
One Electron Energy	-4346.74520686	Eh
Two Electron Energy	1903.54107920	Eh
Potential Energy	-1591.04468241	Eh
Kinetic Energy	793.51495429	Eh
Virial Ratio	2.00505948
Dispersion correction	-0.026552483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01408	1.00234	-0.01174
y	-6.48612	6.57923	0.09311
z	2.94391	-2.45952	0.48439
μ [Debye]			1.25411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52972812	Eh
Final Single Point Energy	-797.5562806
CPCM Dielectric	-0.01343499	Eh
Nuclear Repulsion	1645.67439954	Eh
Dispersion correction	-0.026552483	Eh

Report data

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