fenpropidin_CONF9_water

Title:	fenpropidin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437528
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_CONF9_water
N	1.883505	-1.026812	-0.259857
C	3.095712	-0.239739	-0.358941
C	3.084753	1.082725	0.410984
C	1.759262	-1.975976	-1.348635
C	1.750016	-1.683370	1.025618
C	0.412773	-2.681748	-1.318812
C	0.407692	-2.386654	1.159600
C	0.190780	-3.372601	0.019667
C	2.127996	2.122439	-0.193374
C	4.498884	1.653450	0.435544
C	0.670981	1.764986	-0.131879
C	-3.486798	0.471722	0.137554
C	-2.046544	0.954910	0.012546
C	0.016283	1.647178	1.093608
C	-0.072363	1.524021	-1.278765
C	-1.307301	1.247304	1.163295
C	-1.401807	1.120891	-1.209626
C	-3.509738	-0.828290	0.950233
C	-4.126202	0.195046	-1.221426
C	-4.322690	1.536299	0.857026
H	3.263451	-0.005627	-1.415601
H	3.975309	-0.827476	-0.038999
H	2.784198	0.900353	1.448183
H	2.564825	-2.733766	-1.323244
H	1.870790	-1.438728	-2.293824
H	1.847710	-0.943008	1.822285
H	2.561986	-2.418410	1.183908
H	-0.382188	-1.949562	-1.494604
H	0.367334	-3.402173	-2.138667
H	0.363518	-2.894550	2.125522
H	-0.392214	-1.639528	1.158239
H	-0.811059	-3.805196	0.069327
H	0.897269	-4.203406	0.119677
H	2.417176	2.303525	-1.233366
H	2.284994	3.067608	0.336106
H	5.199109	0.965419	0.911850
H	4.537514	2.595707	0.984034
H	4.864118	1.847310	-0.576095
H	0.555625	1.851448	2.012049
H	0.399797	1.619874	-2.249994
H	-1.767812	1.153465	2.139862
H	-1.925058	0.927460	-2.136623
H	-2.929896	-1.612241	0.457925
H	-3.103151	-0.692217	1.953283
H	-4.533990	-1.191844	1.059406
H	-3.597581	-0.584369	-1.773397
H	-5.153166	-0.146424	-1.080923
H	-4.164246	1.086488	-1.850067
H	-5.359208	1.206500	0.955568
H	-3.948655	1.741026	1.860892
H	-4.324819	2.477009	0.303442

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	1.448705
N1	C4	1.449754
N1	C5	1.449598
C2	H21	1.095206
C2	H22	1.105210
C2	C3	1.530299
C3	C10	1.525155
C3	H23	1.095160
C3	C9	1.536762
C4	H25	1.092912
C4	C6	1.520538
C4	H24	1.106265
C5	H26	1.091952
C5	H27	1.106632
C5	C7	1.521313
C6	H29	1.092355
C6	H28	1.094971
C6	C8	1.522526
C7	H31	1.094554
C7	H30	1.092206
C7	C8	1.522692
C8	H32	1.092376
C8	H33	1.095156
C9	H35	1.094688
C9	C11	1.501482
C9	H34	1.094532
C10	H37	1.090955
C10	H36	1.091132
C10	H38	1.092882
C11	C15	1.387794
C11	C14	1.394391
C12	C20	1.532866
C12	C13	1.524280
C12	C19	1.527159
C12	C18	1.533299
C13	C17	1.391740
C13	C16	1.398641
C14	C16	1.384424
C14	H39	1.084504
C15	C17	1.390940
C15	H40	1.084163
C16	H41	1.083771
C17	H42	1.081911
C18	H43	1.092320
C18	H44	1.090843
C18	H45	1.092329
C19	H47	1.091329
C19	H46	1.091604
C19	H48	1.091470
C20	H50	1.090671
C20	H49	1.092176
C20	H51	1.091510

Solvation input


CPCM Dielectric	-0.01364514Eh
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	-797.52768410	Eh
Nuclear Repulsion	1689.97539607	Eh
Electronic Energy	-2487.50308017	Eh
One Electron Energy	-4436.03446244	Eh
Two Electron Energy	1948.53138227	Eh
Potential Energy	-1591.04694314	Eh
Kinetic Energy	793.51925904	Eh
Virial Ratio	2.00505145
Dispersion correction	-0.028421915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27203	1.58538	0.31335
y	-6.83104	6.49424	-0.33680
z	1.20187	-1.07523	0.12664
μ [Debye]			1.21278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.5276841	Eh
Final Single Point Energy	-797.55610601
CPCM Dielectric	-0.01364514	Eh
Nuclear Repulsion	1689.97539607	Eh
Dispersion correction	-0.028421915	Eh

Report data

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