fenpropidin_CONF2_water

Title:	fenpropidin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437556
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_CONF2_water
N	1.907936	-1.013633	-0.303639
C	3.129063	-0.240711	-0.383774
C	3.116225	1.068450	0.409341
C	1.708598	-1.880486	-1.447057
C	1.779417	-1.742798	0.940819
C	0.321691	-2.505227	-1.423776
C	0.400569	-2.374444	1.073920
C	0.084233	-3.261519	-0.123429
C	2.137946	2.107196	-0.163156
C	4.524341	1.655112	0.421417
C	0.682907	1.745879	-0.069350
C	-3.462203	0.413423	0.199879
C	-2.030622	0.932763	0.131232
C	-0.085050	1.504905	-1.205192
C	0.052779	1.630144	1.163996
C	-1.407378	1.103034	-1.107311
C	-1.273858	1.227214	1.263339
C	-3.506451	-0.991491	-0.416065
C	-4.394626	1.340424	-0.587826
C	-3.977611	0.325150	1.635302
H	3.305790	0.011001	-1.434623
H	4.002481	-0.838960	-0.067685
H	2.831782	0.862481	1.446950
H	2.468101	-2.683672	-1.491668
H	1.828467	-1.289281	-2.358140
H	1.946989	-1.062328	1.778487
H	2.550965	-2.532149	1.021972
H	-0.425565	-1.713376	-1.532619
H	0.210265	-3.170213	-2.282734
H	0.356102	-2.949392	2.001224
H	-0.348887	-1.581315	1.154822
H	-0.946621	-3.619578	-0.071796
H	0.726026	-4.147955	-0.098059
H	2.401175	2.298062	-1.208156
H	2.303091	3.048794	0.370017
H	5.241937	0.962211	0.863415
H	4.564589	2.582593	0.994113
H	4.864892	1.879900	-0.592359
H	0.368538	1.601142	-2.185131
H	0.607837	1.836454	2.072662
H	-1.954438	0.901553	-2.020912
H	-1.707024	1.136580	2.250600
H	-3.189591	-0.987555	-1.459892
H	-2.856328	-1.681236	0.127216
H	-4.521496	-1.393210	-0.382177
H	-5.422132	0.974201	-0.539368
H	-4.383921	2.352772	-0.180259
H	-4.120149	1.401652	-1.641617
H	-5.003661	-0.046122	1.634540
H	-3.384767	-0.359883	2.243840
H	-3.983013	1.297938	2.130110

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	1.447405
N1	C4	1.448646
N1	C5	1.448059
C2	H21	1.094931
C2	H22	1.104841
C2	C3	1.530718
C3	C10	1.525486
C3	H23	1.095428
C3	C9	1.537458
C4	C6	1.521300
C4	H25	1.092687
C4	H24	1.106319
C5	H26	1.092157
C5	H27	1.106773
C5	C7	1.522470
C6	H28	1.094197
C6	H29	1.091985
C6	C8	1.522914
C7	H30	1.091987
C7	H31	1.094204
C7	C8	1.523357
C8	H32	1.092489
C8	H33	1.094674
C9	H35	1.094602
C9	C11	1.502161
C9	H34	1.094415
C10	H37	1.090789
C10	H36	1.091063
C10	H38	1.092816
C11	C15	1.389819
C11	C14	1.392108
C12	C13	1.524418
C12	C19	1.532717
C12	C20	1.527703
C12	C18	1.534643
C13	C17	1.393219
C13	C16	1.396930
C14	C16	1.385508
C14	H39	1.084105
C15	C17	1.390031
C15	H40	1.084586
C16	H41	1.083760
C17	H42	1.081911
C18	H43	1.090867
C18	H45	1.092173
C18	H44	1.092503
C19	H47	1.091363
C19	H48	1.090670
C19	H46	1.091896
C20	H50	1.091354
C20	H49	1.091156
C20	H51	1.091412

Solvation input


CPCM Dielectric	-0.01297350Eh
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	-797.52687432	Eh
Nuclear Repulsion	1696.48261735	Eh
Electronic Energy	-2494.00949167	Eh
One Electron Energy	-4449.01552509	Eh
Two Electron Energy	1955.00603342	Eh
Potential Energy	-1591.04684430	Eh
Kinetic Energy	793.51996998	Eh
Virial Ratio	2.00504953
Dispersion correction	-0.029069242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40789	1.71373	0.30584
y	-6.86440	6.51195	-0.35245
z	0.50274	-0.48906	0.01368
μ [Debye]			1.18662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52687432	Eh
Final Single Point Energy	-797.55594356
CPCM Dielectric	-0.0129735	Eh
Nuclear Repulsion	1696.48261735	Eh
Dispersion correction	-0.029069242	Eh

Report data

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