fenpropidin_CONF13_water

Title:	fenpropidin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437559
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_CONF13_water
N	1.834057	-1.006688	-0.058997
C	3.042568	-0.255293	-0.331404
C	3.087231	1.151877	0.270512
C	1.618558	-2.065841	-1.025528
C	1.787955	-1.512157	1.298439
C	0.275924	-2.748970	-0.815310
C	0.453076	-2.175039	1.605946
C	0.152233	-3.282254	0.605386
C	2.141344	2.136752	-0.434166
C	4.515287	1.682152	0.197108
C	0.685851	1.779497	-0.350183
C	-3.439918	0.390730	-0.021752
C	-2.005479	0.897918	-0.138079
C	0.014611	1.797453	0.868511
C	-0.034939	1.386650	-1.471500
C	-1.297795	1.361452	0.973255
C	-1.350150	0.953790	-1.368137
C	-4.397819	1.563262	-0.260659
C	-3.708856	-0.200776	1.365212
C	-3.725239	-0.704191	-1.054725
H	3.146278	-0.156418	-1.417237
H	3.936104	-0.812282	0.004704
H	2.804833	1.104209	1.327565
H	2.420184	-2.826989	-0.983216
H	1.656045	-1.633645	-2.028830
H	1.949768	-0.688114	1.996246
H	2.602633	-2.238292	1.482423
H	-0.528454	-2.032811	-1.012063
H	0.166016	-3.555993	-1.543171
H	0.474151	-2.568095	2.624796
H	-0.341273	-1.422289	1.573700
H	-0.843193	-3.698030	0.776532
H	0.864278	-4.102256	0.747295
H	2.438484	2.217874	-1.484447
H	2.297822	3.126626	0.006091
H	5.206066	1.045903	0.752617
H	4.587673	2.688653	0.611953
H	4.867188	1.726868	-0.836581
H	0.533382	2.126381	1.762403
H	0.448470	1.381886	-2.441952
H	-1.762513	1.374215	1.950411
H	-1.856747	0.638968	-2.271447
H	-4.247357	2.354927	0.475860
H	-4.253685	1.997649	-1.251659
H	-5.437405	1.235385	-0.189129
H	-3.660454	0.546226	2.158043
H	-4.710831	-0.632220	1.396920
H	-2.998432	-0.994153	1.607785
H	-3.686547	-0.336814	-2.080459
H	-3.017186	-1.531352	-0.967723
H	-4.727491	-1.107682	-0.900268

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	1.449975
N1	C2	1.448896
N1	C5	1.449226
C2	H21	1.095247
C2	H22	1.105266
C2	C3	1.531152
C3	C10	1.525098
C3	H23	1.095163
C3	C9	1.536637
C4	C6	1.521027
C4	H24	1.106228
C4	H25	1.093075
C5	H26	1.091863
C5	H27	1.106717
C5	C7	1.521800
C6	C8	1.522520
C6	H28	1.094815
C6	H29	1.092313
C7	H30	1.092242
C7	C8	1.522351
C7	H31	1.094835
C8	H32	1.092261
C8	H33	1.095239
C9	H35	1.094606
C9	C11	1.501048
C9	H34	1.094515
C10	H37	1.091046
C10	H36	1.091136
C10	H38	1.092862
C11	C15	1.389683
C11	C14	1.391438
C12	C13	1.525905
C12	C18	1.532802
C12	C20	1.532088
C12	C19	1.531625
C13	C16	1.396690
C13	C17	1.394855
C14	C16	1.386895
C14	H39	1.084601
C15	C17	1.388464
C15	H40	1.084197
C16	H41	1.082109
C17	H42	1.082461
C18	H44	1.091580
C18	H45	1.092410
C18	H43	1.091711
C19	H48	1.092241
C19	H47	1.091377
C19	H46	1.090383
C20	H50	1.092293
C20	H49	1.090226
C20	H51	1.091408

Solvation input


CPCM Dielectric	-0.01362578Eh
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	-797.52616880	Eh
Nuclear Repulsion	1696.00525122	Eh
Electronic Energy	-2493.53142002	Eh
One Electron Energy	-4448.10946994	Eh
Two Electron Energy	1954.57804992	Eh
Potential Energy	-1591.04139802	Eh
Kinetic Energy	793.51522922	Eh
Virial Ratio	2.00505465
Dispersion correction	-0.028870310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31973	1.61837	0.29864
y	-6.88844	6.56026	-0.32818
z	1.73373	-1.62225	0.11148
μ [Debye]			1.16290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.5261688	Eh
Final Single Point Energy	-797.55503911
CPCM Dielectric	-0.01362578	Eh
Nuclear Repulsion	1696.00525122	Eh
Dispersion correction	-0.028870310	Eh

Report data

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