fenpropidin_CONF7_water

Title:	fenpropidin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437538
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_CONF7_water
N	1.968312	-1.062983	-0.137278
C	3.190568	-0.292399	-0.215152
C	3.085470	1.141034	0.308981
C	1.947410	-2.182749	-1.057702
C	1.660082	-1.491120	1.212464
C	0.576090	-2.841498	-1.083998
C	0.282612	-2.132507	1.292708
C	0.160948	-3.289944	0.310623
C	2.117564	2.009546	-0.509513
C	4.473797	1.772599	0.293035
C	0.658543	1.678632	-0.360823
C	-3.510168	0.480388	0.115582
C	-2.073906	0.967022	-0.039758
C	-0.095317	1.199145	-1.429063
C	0.006760	1.840789	0.855873
C	-1.425274	0.845848	-1.271302
C	-1.330170	1.491960	1.014546
C	-4.076602	0.778737	1.502889
C	-3.533507	-1.039239	-0.097938
C	-4.412949	1.152351	-0.924395
H	3.490345	-0.237409	-1.267255
H	4.020497	-0.801027	0.308336
H	2.741305	1.126821	1.348671
H	2.709602	-2.941551	-0.798470
H	2.199229	-1.818656	-2.056964
H	1.697366	-0.631405	1.884394
H	2.417227	-2.207478	1.583812
H	-0.155260	-2.125970	-1.473986
H	0.593558	-3.687610	-1.774576
H	0.102529	-2.471852	2.315269
H	-0.478394	-1.377855	1.070732
H	-0.858310	-3.683162	0.302797
H	0.810854	-4.109716	0.634982
H	2.400469	1.952396	-1.565344
H	2.270550	3.051499	-0.210267
H	5.183388	1.193200	0.885912
H	4.453698	2.784836	0.699405
H	4.867838	1.834778	-0.724493
H	0.375056	1.070383	-2.397268
H	0.550748	2.233836	1.707945
H	-1.959049	0.450233	-2.127500
H	-1.780042	1.628761	1.988889
H	-4.089606	1.848683	1.719002
H	-5.105506	0.420448	1.565089
H	-3.513314	0.282574	2.295043
H	-4.549265	-1.427448	0.005215
H	-3.173102	-1.316286	-1.090184
H	-2.905988	-1.549079	0.636578
H	-4.099626	0.936287	-1.946577
H	-5.440556	0.798178	-0.818829
H	-4.421482	2.236918	-0.800826

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	C5	1.449176
N1	C4	1.449653
N1	C2	1.446988
C2	H21	1.095359
C2	H22	1.105226
C2	C3	1.529866
C3	C10	1.525313
C3	H23	1.095266
C3	C9	1.536583
C4	H25	1.092932
C4	C6	1.521565
C4	H24	1.106308
C5	C7	1.521591
C5	H26	1.091783
C5	H27	1.106497
C6	H29	1.092295
C6	C8	1.522634
C6	H28	1.094963
C7	C8	1.522811
C7	H31	1.094488
C7	H30	1.092344
C8	H32	1.092506
C8	H33	1.095268
C9	H35	1.094815
C9	C11	1.503448
C9	H34	1.094569
C10	H37	1.090947
C10	H36	1.091204
C10	H38	1.092931
C11	C14	1.392605
C11	C15	1.389772
C12	C13	1.524399
C12	C18	1.527901
C12	C20	1.532351
C12	C19	1.534732
C13	C17	1.392932
C13	C16	1.397178
C14	C16	1.385097
C14	H39	1.084090
C15	C17	1.390770
C15	H40	1.084636
C16	H41	1.083744
C17	H42	1.081870
C18	H43	1.091631
C18	H44	1.091276
C18	H45	1.091320
C19	H47	1.091421
C19	H46	1.092296
C19	H48	1.092351
C20	H49	1.090739
C20	H51	1.091617
C20	H50	1.092043

Solvation input


CPCM Dielectric	-0.01283249Eh
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	-797.52677621	Eh
Nuclear Repulsion	1691.18620912	Eh
Electronic Energy	-2488.71298533	Eh
One Electron Energy	-4438.38981128	Eh
Two Electron Energy	1949.67682595	Eh
Potential Energy	-1591.04007233	Eh
Kinetic Energy	793.51329612	Eh
Virial Ratio	2.00505786
Dispersion correction	-0.028707959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35290	1.65965	0.30675
y	-6.52219	6.18372	-0.33848
z	1.88817	-1.75590	0.13227
μ [Debye]			1.20877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52677621	Eh
Final Single Point Energy	-797.55548417
CPCM Dielectric	-0.01283249	Eh
Nuclear Repulsion	1691.18620912	Eh
Dispersion correction	-0.028707959	Eh

Report data

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