fenpropidin_CONF4_octanol

Title:	fenpropidin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437573
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_CONF4_octanol
N	1.896242	-1.036609	-0.086359
C	3.089215	-0.261337	-0.354607
C	3.104008	1.136352	0.269749
C	1.668768	-2.072321	-1.074509
C	1.865967	-1.570008	1.260240
C	0.324017	-2.750767	-0.862981
C	0.530582	-2.230920	1.567724
C	0.213970	-3.315206	0.546902
C	2.116890	2.103748	-0.401046
C	4.514746	1.710050	0.183536
C	0.666527	1.723825	-0.299130
C	-3.496075	0.440683	-0.008366
C	-2.047617	0.912557	-0.084669
C	0.013154	1.703539	0.927264
C	-0.074853	1.374882	-1.424325
C	-1.311838	1.299281	1.034191
C	-1.398005	0.975993	-1.319278
C	-4.382814	1.386632	-0.826694
C	-4.019584	0.411887	1.426398
C	-3.603612	-0.976749	-0.585266
H	3.184081	-0.142696	-1.439410
H	3.996353	-0.804663	-0.032491
H	2.842925	1.062473	1.330986
H	2.467597	-2.837877	-1.057921
H	1.696315	-1.617675	-2.068349
H	2.039123	-0.761363	1.973413
H	2.680189	-2.302990	1.419191
H	-0.473704	-2.020501	-1.032053
H	0.195853	-3.539741	-1.608122
H	0.556369	-2.643975	2.578928
H	-0.256183	-1.470184	1.555101
H	-0.781483	-3.731143	0.720293
H	0.922722	-4.142587	0.663412
H	2.391866	2.209380	-1.455521
H	2.258183	3.092347	0.048147
H	5.233818	1.083263	0.714149
H	4.566881	2.709271	0.619446
H	4.849870	1.787752	-0.854150
H	0.548161	1.990111	1.826378
H	0.396481	1.393596	-2.400857
H	-1.763302	1.287861	2.017447
H	-1.927343	0.701982	-2.224592
H	-5.426570	1.066353	-0.786165
H	-4.334449	2.407829	-0.443111
H	-4.091575	1.414067	-1.878035
H	-4.007760	1.399536	1.891631
H	-5.054203	0.064085	1.434783
H	-3.444732	-0.266187	2.060631
H	-4.636543	-1.329837	-0.540316
H	-3.291217	-1.021713	-1.629603
H	-2.989330	-1.683207	-0.022766

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	C4	1.449443
N1	C2	1.447822
N1	C5	1.448710
C2	H21	1.095387
C2	H22	1.105378
C2	C3	1.530874
C3	C10	1.525367
C3	H23	1.095375
C3	C9	1.536302
C4	C6	1.520983
C4	H24	1.106562
C4	H25	1.093243
C5	H26	1.092019
C5	H27	1.107016
C5	C7	1.521382
C6	C8	1.522653
C6	H28	1.094638
C6	H29	1.092768
C7	H30	1.092617
C7	C8	1.522497
C7	H31	1.094476
C8	H32	1.092701
C8	H33	1.095657
C9	H35	1.095019
C9	C11	1.502758
C9	H34	1.094846
C10	H37	1.091411
C10	H36	1.091548
C10	H38	1.093224
C11	C14	1.389730
C11	C15	1.391930
C12	C13	1.525293
C12	C18	1.533227
C12	C20	1.534109
C12	C19	1.527560
C13	C16	1.393834
C13	C17	1.396524
C14	C16	1.389411
C14	H39	1.084787
C15	C17	1.385958
C15	H40	1.084491
C16	H41	1.082009
C17	H42	1.083916
C18	H44	1.091933
C18	H45	1.091279
C18	H43	1.092542
C19	H48	1.092012
C19	H47	1.091546
C19	H46	1.091802
C20	H51	1.092168
C20	H50	1.090987
C20	H49	1.092537

Solvation input


CPCM Dielectric	-0.01166932Eh
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	-797.54294635	Eh
Nuclear Repulsion	1690.67314876	Eh
Electronic Energy	-2488.21609511	Eh
One Electron Energy	-4437.33100425	Eh
Two Electron Energy	1949.11490914	Eh
Potential Energy	-1591.04065515	Eh
Kinetic Energy	793.49770880	Eh
Virial Ratio	2.00509798
Dispersion correction	-0.028545140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34255	1.62260	0.28004
y	-6.54206	6.25140	-0.29066
z	1.30708	-1.24500	0.06208
μ [Debye]			1.03798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54294635	Eh
Final Single Point Energy	-797.57149149
CPCM Dielectric	-0.01166932	Eh
Nuclear Repulsion	1690.67314876	Eh
Dispersion correction	-0.028545140	Eh

Report data

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