fenpropidin_CONF24_water

Title:	fenpropidin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437553
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_CONF24_water
N	3.026490	-1.841387	-0.329550
C	3.201423	-0.427478	-0.041829
C	1.919230	0.344619	0.266635
C	4.264398	-2.396878	-0.855649
C	2.605575	-2.573829	0.855830
C	4.125291	-3.867175	-1.212576
C	2.408800	-4.055199	0.577461
C	3.670437	-4.673734	-0.004868
C	0.935688	0.282619	-0.908408
C	2.275335	1.782770	0.620569
C	-0.421797	0.834193	-0.582031
C	-4.392038	2.339430	0.425984
C	-2.995679	1.844114	0.067206
C	-1.293207	0.120470	0.241722
C	-0.859723	2.059918	-1.065186
C	-2.546748	0.613670	0.558003
C	-2.121810	2.555303	-0.749008
C	-5.430532	1.322010	-0.062399
C	-4.708156	3.690903	-0.211496
C	-4.505381	2.486692	1.947863
H	3.671566	0.035901	-0.915869
H	3.906777	-0.282433	0.796121
H	1.433231	-0.098072	1.142430
H	5.091601	-2.281903	-0.131944
H	4.550141	-1.827111	-1.743163
H	1.667592	-2.156321	1.225330
H	3.342425	-2.454722	1.671420
H	3.403112	-3.978950	-2.026654
H	5.083005	-4.233819	-1.588340
H	2.125018	-4.553390	1.507167
H	1.574802	-4.187846	-0.117936
H	3.502971	-5.718664	-0.274338
H	4.460803	-4.665382	0.753061
H	0.827425	-0.756528	-1.223987
H	1.363207	0.825387	-1.757419
H	1.388596	2.368859	0.864902
H	2.780943	2.280300	-0.210701
H	2.940017	1.824531	1.485180
H	-0.986843	-0.842359	0.636445
H	-0.208596	2.643344	-1.706409
H	-3.189915	0.019812	1.196689
H	-2.411535	3.513043	-1.160255
H	-6.440082	1.662125	0.178293
H	-5.374776	1.187481	-1.144288
H	-5.295805	0.344168	0.402065
H	-4.674285	3.650312	-1.301761
H	-5.714806	4.003779	0.070825
H	-4.020990	4.472427	0.117729
H	-5.504520	2.831323	2.223190
H	-4.331564	1.542469	2.465954
H	-3.786609	3.213941	2.330235

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	1.453452
N1	C4	1.455255
N1	C5	1.455598
C2	H21	1.095308
C2	C3	1.528170
C2	H22	1.104863
C3	C10	1.523272
C3	H23	1.095074
C3	C9	1.533599
C4	H24	1.105094
C4	C6	1.519382
C4	H25	1.092687
C5	H27	1.105586
C5	C7	1.520088
C5	H26	1.091172
C6	C8	1.521837
C6	H29	1.092173
C6	H28	1.093965
C7	C8	1.520993
C7	H30	1.092282
C7	H31	1.093949
C8	H33	1.095082
C8	H32	1.092034
C9	H35	1.094618
C9	C11	1.501173
C9	H34	1.091392
C10	H38	1.091375
C10	H36	1.090644
C10	H37	1.092788
C11	C14	1.395466
C11	C15	1.388387
C12	C13	1.524427
C12	C20	1.533182
C12	C19	1.527348
C12	C18	1.533666
C13	C17	1.391274
C13	C16	1.398718
C14	C16	1.383707
C14	H39	1.084760
C15	C17	1.392206
C15	H40	1.084214
C16	H41	1.083629
C17	H42	1.081818
C18	H43	1.092155
C18	H44	1.091646
C18	H45	1.090896
C19	H47	1.091302
C19	H46	1.091546
C19	H48	1.091497
C20	H49	1.092179
C20	H51	1.091665
C20	H50	1.090957

Solvation input


CPCM Dielectric	-0.01291743Eh
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	-797.53354984	Eh
Nuclear Repulsion	1558.19596492	Eh
Electronic Energy	-2355.72951476	Eh
One Electron Energy	-4171.82428841	Eh
Two Electron Energy	1816.09477365	Eh
Potential Energy	-1591.05403287	Eh
Kinetic Energy	793.52048303	Eh
Virial Ratio	2.00505729
Dispersion correction	-0.023233387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42500	-1.14639	0.27862
y	-1.52738	1.43119	-0.09619
z	3.78576	-3.41356	0.37220
μ [Debye]			1.20678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53354984	Eh
Final Single Point Energy	-797.55678323
CPCM Dielectric	-0.01291743	Eh
Nuclear Repulsion	1558.19596492	Eh
Dispersion correction	-0.023233387	Eh

Report data

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