fenpropidin_CONF63_water

Title:	fenpropidin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437542
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_CONF63_water
N	2.714463	-1.670699	-0.236871
C	2.215380	-0.339462	-0.542163
C	2.349774	0.665316	0.601578
C	1.780876	-2.401277	0.607620
C	2.972427	-2.419461	-1.457359
C	2.319476	-3.768470	0.996222
C	3.569586	-3.785568	-1.161949
C	2.661433	-4.587349	-0.240258
C	1.617082	1.969135	0.252942
C	3.808216	0.969034	0.919419
C	0.122913	1.839302	0.153699
C	-4.223344	1.470449	-0.045622
C	-2.704500	1.602863	-0.004476
C	-0.553314	2.035245	-1.042781
C	-0.641597	1.518869	1.276650
C	-1.938594	1.922159	-1.121106
C	-2.018551	1.401711	1.197921
C	-4.618199	0.045912	0.359283
C	-4.791545	1.749180	-1.435534
C	-4.848675	2.466133	0.938513
H	1.164593	-0.385482	-0.875610
H	2.782777	0.050100	-1.393849
H	1.881333	0.255646	1.503190
H	0.808308	-2.528568	0.097517
H	1.580038	-1.821707	1.510409
H	3.661278	-1.844116	-2.080345
H	2.049560	-2.550843	-2.051370
H	3.209493	-3.644610	1.620190
H	1.575411	-4.283993	1.608058
H	3.733661	-4.316632	-2.102677
H	4.551761	-3.657781	-0.697007
H	3.129693	-5.533925	0.037506
H	1.738085	-4.838174	-0.772780
H	2.015060	2.365795	-0.686419
H	1.858169	2.709034	1.022135
H	4.361668	0.075717	1.204530
H	3.889527	1.678947	1.744822
H	4.313313	1.410078	0.056117
H	0.006999	2.284552	-1.936816
H	-0.152389	1.362318	2.231711
H	-2.410169	2.092136	-2.079733
H	-2.568153	1.153320	2.098263
H	-5.704140	-0.068780	0.333924
H	-4.190047	-0.693047	-0.320677
H	-4.287140	-0.198833	1.369624
H	-5.877611	1.643425	-1.415918
H	-4.569387	2.762460	-1.775590
H	-4.411799	1.051988	-2.184717
H	-5.937775	2.384185	0.921891
H	-4.524317	2.287507	1.964590
H	-4.589426	3.494896	0.681312

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	1.454125
N1	C4	1.455505
N1	C5	1.454916
C2	C3	1.528327
C2	H22	1.095019
C2	H21	1.103385
C3	C10	1.523260
C3	H23	1.095523
C3	C9	1.535685
C4	H25	1.091451
C4	C6	1.519973
C4	H24	1.105575
C5	C7	1.519906
C5	H27	1.105348
C5	H26	1.092543
C6	H29	1.092584
C6	C8	1.521966
C6	H28	1.093987
C7	H31	1.094152
C7	H30	1.092666
C7	C8	1.522205
C8	H32	1.091983
C8	H33	1.095018
C9	H34	1.094589
C9	H35	1.094181
C9	C11	1.503079
C10	H37	1.091732
C10	H36	1.088858
C10	H38	1.093130
C11	C14	1.388251
C11	C15	1.395769
C12	C13	1.525160
C12	C18	1.532698
C12	C20	1.533280
C12	C19	1.527219
C13	C16	1.391195
C13	C17	1.398838
C14	H39	1.084160
C14	C16	1.392093
C15	C17	1.384170
C15	H40	1.084423
C16	H41	1.081777
C17	H42	1.083686
C18	H45	1.091004
C18	H44	1.091659
C18	H43	1.092275
C19	H47	1.091663
C19	H46	1.091379
C19	H48	1.091585
C20	H51	1.091657
C20	H49	1.092305
C20	H50	1.090848

Solvation input


CPCM Dielectric	-0.01334105Eh
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	-797.53308181	Eh
Nuclear Repulsion	1578.93649660	Eh
Electronic Energy	-2376.46957841	Eh
One Electron Energy	-4213.32495185	Eh
Two Electron Energy	1836.85537343	Eh
Potential Energy	-1591.04136458	Eh
Kinetic Energy	793.50828277	Eh
Virial Ratio	2.00507216
Dispersion correction	-0.023314702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05482	0.65769	-0.39713
y	-6.59674	6.47037	-0.12637
z	-0.27667	0.16854	-0.10812
μ [Debye]			1.09437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53308181	Eh
Final Single Point Energy	-797.55639651
CPCM Dielectric	-0.01334105	Eh
Nuclear Repulsion	1578.9364966	Eh
Dispersion correction	-0.023314702	Eh

Report data

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