fenpropidin_CONF85_octanol

Title:	fenpropidin_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437565
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_CONF85_octanol
N	2.527390	-1.562771	0.220065
C	2.386596	-0.331850	-0.540929
C	2.521927	0.932551	0.313220
C	1.302737	-1.865015	0.945006
C	2.898236	-2.671852	-0.644528
C	1.437201	-3.118180	1.795434
C	3.098953	-3.958361	0.141407
C	1.850191	-4.307956	0.939963
C	1.795252	2.117736	-0.340103
C	3.986100	1.265681	0.567989
C	0.303783	1.930683	-0.376095
C	-3.988214	1.127254	-0.353854
C	-2.493591	1.428695	-0.392347
C	-0.437422	1.916234	0.806265
C	-0.384951	1.710138	-1.561206
C	-1.799336	1.669431	0.797443
C	-1.755192	1.465612	-1.570709
C	-4.731788	2.295109	0.304675
C	-4.221673	-0.148414	0.465290
C	-4.570691	0.913229	-1.749971
H	1.429901	-0.326704	-1.089938
H	3.168666	-0.307372	-1.307294
H	2.047401	0.757367	1.284205
H	0.453699	-1.992563	0.247295
H	1.042923	-1.019341	1.585597
H	3.823912	-2.411518	-1.165415
H	2.136263	-2.844115	-1.427993
H	2.180846	-2.947861	2.579920
H	0.485845	-3.310370	2.297608
H	3.357294	-4.764277	-0.550485
H	3.950346	-3.838790	0.819489
H	2.018271	-5.193246	1.557921
H	1.036254	-4.557450	0.250006
H	2.177883	2.268389	-1.354784
H	2.038084	3.027354	0.217993
H	4.090889	2.102377	1.261461
H	4.497020	1.538944	-0.358913
H	4.516239	0.414612	0.998334
H	0.059464	2.094845	1.753844
H	0.154634	1.719000	-2.501742
H	-2.327776	1.660566	1.743621
H	-2.233805	1.293235	-2.525730
H	-4.402356	2.467277	1.330497
H	-4.584881	3.223393	-0.251336
H	-5.805378	2.094566	0.337694
H	-3.874726	-0.044887	1.494686
H	-5.286354	-0.390561	0.503071
H	-3.703127	-1.003285	0.026106
H	-5.638980	0.701118	-1.675480
H	-4.459056	1.794943	-2.384139
H	-4.109506	0.067942	-2.264964

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	1.454341
N1	C4	1.454877
N1	C2	1.453995
C2	H22	1.095239
C2	H21	1.103042
C2	C3	1.531860
C3	C10	1.523051
C3	H23	1.094841
C3	C9	1.536083
C4	H25	1.092257
C4	C6	1.520438
C4	H24	1.106316
C5	C7	1.520883
C5	H27	1.106388
C5	H26	1.093606
C6	C8	1.522484
C6	H28	1.094274
C6	H29	1.092792
C7	H31	1.094971
C7	H30	1.093140
C7	C8	1.522930
C8	H33	1.095802
C8	H32	1.092640
C9	H35	1.094460
C9	H34	1.094843
C9	C11	1.503584
C10	H36	1.091762
C10	H38	1.091129
C10	H37	1.093096
C11	C15	1.388338
C11	C14	1.395553
C12	C13	1.525204
C12	C20	1.527818
C12	C19	1.533893
C12	C18	1.533117
C13	C17	1.391091
C13	C16	1.398408
C14	C16	1.384124
C14	H39	1.084760
C15	C17	1.391921
C15	H40	1.084361
C16	H41	1.083781
C17	H42	1.082058
C18	H45	1.092659
C18	H44	1.091990
C18	H43	1.091090
C19	H48	1.092052
C19	H46	1.091213
C19	H47	1.092524
C20	H49	1.091687
C20	H51	1.091980
C20	H50	1.091811

Solvation input


CPCM Dielectric	-0.01179162Eh
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	-797.54648672	Eh
Nuclear Repulsion	1603.65578899	Eh
Electronic Energy	-2401.20227571	Eh
One Electron Energy	-4262.73913286	Eh
Two Electron Energy	1861.53685715	Eh
Potential Energy	-1591.03150807	Eh
Kinetic Energy	793.48502136	Eh
Virial Ratio	2.00511852
Dispersion correction	-0.024085690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63457	1.30147	-0.33309
y	-7.12936	6.96099	-0.16837
z	1.44136	-1.58687	-0.14551
μ [Debye]			1.01821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54648672	Eh
Final Single Point Energy	-797.57057241
CPCM Dielectric	-0.01179162	Eh
Nuclear Repulsion	1603.65578899	Eh
Dispersion correction	-0.024085690	Eh

Report data

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