fenpropidin_CONF8_water

Title:	fenpropidin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437533
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_CONF8_water
N	1.907766	-1.043496	-0.154687
C	3.110639	-0.252872	-0.316350
C	3.078689	1.128329	0.340666
C	1.789834	-2.071637	-1.170358
C	1.787336	-1.602495	1.177079
C	0.451462	-2.788219	-1.079540
C	0.455257	-2.312654	1.369594
C	0.247063	-3.382690	0.306940
C	2.106732	2.098948	-0.346812
C	4.483205	1.722522	0.314604
C	0.654130	1.728066	-0.264495
C	-3.512685	0.479803	0.068589
C	-2.066912	0.938087	-0.079777
C	-0.079111	1.394227	-1.394576
C	-0.009722	1.705443	0.961278
C	-1.410596	1.001971	-1.305373
C	-1.335402	1.316469	1.050834
C	-4.131500	0.074576	-1.267225
C	-4.347595	1.619050	0.662884
C	-3.563113	-0.731205	1.007125
H	3.279845	-0.105641	-1.388131
H	3.995776	-0.800478	0.054880
H	2.780997	1.027310	1.389762
H	2.604575	-2.816028	-1.095663
H	1.889101	-1.603180	-2.152607
H	1.877880	-0.802743	1.914818
H	2.609497	-2.312677	1.385814
H	-0.351724	-2.078062	-1.300568
H	0.408226	-3.566300	-1.844729
H	0.424092	-2.749542	2.369684
H	-0.355702	-1.579403	1.319948
H	-0.747332	-3.825063	0.394803
H	0.966941	-4.192679	0.462240
H	2.397694	2.201907	-1.396757
H	2.245388	3.085906	0.105747
H	5.196138	1.087500	0.842658
H	4.506809	2.706895	0.784245
H	4.841832	1.839343	-0.710909
H	0.400641	1.414250	-2.366462
H	0.521816	1.982209	1.865206
H	-1.926597	0.736684	-2.218449
H	-1.805183	1.304419	2.027366
H	-5.162442	-0.246764	-1.111126
H	-4.153190	0.900486	-1.979709
H	-3.598021	-0.756789	-1.731176
H	-4.337706	2.496173	0.013919
H	-5.386858	1.306865	0.784047
H	-3.982059	1.925368	1.643433
H	-4.593213	-1.072239	1.131602
H	-2.982635	-1.565529	0.608363
H	-3.175282	-0.498386	1.999078

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	1.448490
N1	C4	1.450024
N1	C5	1.449339
C2	H21	1.094999
C2	C3	1.529839
C2	H22	1.105057
C3	C10	1.525257
C3	H23	1.095184
C3	C9	1.536043
C4	H25	1.092758
C4	C6	1.520848
C4	H24	1.106119
C5	H26	1.091815
C5	H27	1.106290
C5	C7	1.521783
C6	H29	1.092151
C6	H28	1.094662
C6	C8	1.522334
C7	H30	1.091798
C7	H31	1.094430
C7	C8	1.522352
C8	H32	1.091895
C8	H33	1.094726
C9	H34	1.094369
C9	H35	1.094587
C9	C11	1.501460
C10	H37	1.090922
C10	H36	1.091040
C10	H38	1.092674
C11	C14	1.387867
C11	C15	1.394177
C12	C18	1.526938
C12	C20	1.532949
C12	C19	1.532366
C12	C13	1.523908
C13	C16	1.391732
C13	C17	1.398771
C14	C16	1.390926
C14	H39	1.084032
C15	C17	1.384467
C15	H40	1.084536
C16	H41	1.081823
C17	H42	1.083722
C18	H43	1.091086
C18	H45	1.091338
C18	H44	1.090977
C19	H48	1.090378
C19	H47	1.091883
C19	H46	1.091145
C20	H51	1.090224
C20	H49	1.092202
C20	H50	1.091816

Solvation input


CPCM Dielectric	-0.01372653Eh
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	-797.52779542	Eh
Nuclear Repulsion	1687.25161929	Eh
Electronic Energy	-2484.77941471	Eh
One Electron Energy	-4430.59738175	Eh
Two Electron Energy	1945.81796704	Eh
Potential Energy	-1591.06064339	Eh
Kinetic Energy	793.53284797	Eh
Virial Ratio	2.00503438
Dispersion correction	-0.028215495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24168	1.55597	0.31429
y	-6.53811	6.22576	-0.31234
z	1.68161	-1.53269	0.14892
μ [Debye]			1.18818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52779542	Eh
Final Single Point Energy	-797.55601092
CPCM Dielectric	-0.01372653	Eh
Nuclear Repulsion	1687.25161929	Eh
Dispersion correction	-0.028215495	Eh

Report data

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