fenpropidin_CONF14_water

Title:	fenpropidin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437558
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_CONF14_water
N	1.875572	-1.028530	-0.114127
C	3.089406	-0.269168	-0.329978
C	3.100813	1.124212	0.303131
C	1.663350	-2.043161	-1.126736
C	1.799621	-1.590837	1.218967
C	0.298471	-2.696366	-0.973755
C	0.444164	-2.231366	1.476757
C	0.126104	-3.282072	0.421517
C	2.142496	2.105732	-0.389090
C	4.518403	1.684623	0.252149
C	0.684691	1.756596	-0.297004
C	-3.461738	0.434079	0.035144
C	-2.041741	0.977352	-0.095652
C	-0.058587	1.428070	-1.424007
C	0.025883	1.739855	0.929626
C	-1.389765	1.042528	-1.326099
C	-1.301682	1.351971	1.028919
C	-4.262375	0.614255	-1.256191
C	-4.228390	1.131921	1.162345
C	-3.367363	-1.065699	0.350129
H	3.229938	-0.146224	-1.409063
H	3.974715	-0.826630	0.025399
H	2.812073	1.046393	1.356923
H	2.445024	-2.825192	-1.094125
H	1.736797	-1.574408	-2.111288
H	1.972382	-0.802597	1.954822
H	2.593879	-2.344458	1.380237
H	-0.479261	-1.948607	-1.160054
H	0.182405	-3.471130	-1.735096
H	0.438354	-2.672289	2.476133
H	-0.327948	-1.455638	1.468257
H	-0.887840	-3.666436	0.555089
H	0.804180	-4.133496	0.542010
H	2.430079	2.192081	-1.441718
H	2.301594	3.095062	0.051809
H	5.220389	1.044796	0.789149
H	4.569320	2.678579	0.699086
H	4.871945	1.769551	-0.778461
H	0.415200	1.446227	-2.399091
H	0.563058	2.013171	1.831249
H	-1.910245	0.775137	-2.236291
H	-1.755509	1.333160	2.011441
H	-5.285224	0.263527	-1.107602
H	-4.313391	1.662426	-1.557585
H	-3.850600	0.044395	-2.089735
H	-4.278428	2.211260	1.006012
H	-5.252427	0.755964	1.202023
H	-3.788490	0.955092	2.143994
H	-4.363388	-1.502999	0.453354
H	-2.847434	-1.605277	-0.444350
H	-2.828105	-1.244448	1.282636

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	1.449100
N1	C2	1.447969
N1	C5	1.448826
C2	H21	1.095120
C2	H22	1.104911
C2	C3	1.530511
C3	C10	1.525195
C3	H23	1.095401
C3	C9	1.536529
C4	C6	1.520847
C4	H24	1.106187
C4	H25	1.092917
C5	H26	1.092086
C5	H27	1.106706
C5	C7	1.521183
C6	H28	1.094860
C6	H29	1.092415
C6	C8	1.523006
C7	H30	1.092337
C7	H31	1.094524
C7	C8	1.522720
C8	H32	1.092547
C8	H33	1.095093
C9	H35	1.094750
C9	C11	1.501856
C9	H34	1.094617
C10	H37	1.091006
C10	H36	1.091115
C10	H38	1.092869
C11	C15	1.392454
C11	C14	1.389434
C12	C18	1.530042
C12	C20	1.535401
C12	C13	1.525990
C12	C19	1.531444
C13	C16	1.394030
C13	C17	1.397386
C14	C16	1.389339
C14	H39	1.084247
C15	C17	1.386630
C15	H40	1.084520
C16	H41	1.082057
C17	H42	1.082433
C18	H44	1.091835
C18	H43	1.091471
C18	H45	1.090456
C19	H46	1.091749
C19	H48	1.090145
C19	H47	1.091590
C20	H51	1.091934
C20	H49	1.092681
C20	H50	1.092093

Solvation input


CPCM Dielectric	-0.01357222Eh
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	-797.52657343	Eh
Nuclear Repulsion	1695.04637838	Eh
Electronic Energy	-2492.57295182	Eh
One Electron Energy	-4446.16945256	Eh
Two Electron Energy	1953.59650074	Eh
Potential Energy	-1591.04006763	Eh
Kinetic Energy	793.51349420	Eh
Virial Ratio	2.00505735
Dispersion correction	-0.029019549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28540	1.60398	0.31858
y	-7.06101	6.67735	-0.38365
z	1.60397	-1.49049	0.11349
μ [Debye]			1.29996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52657343	Eh
Final Single Point Energy	-797.55559298
CPCM Dielectric	-0.01357222	Eh
Nuclear Repulsion	1695.04637838	Eh
Dispersion correction	-0.029019549	Eh

Report data

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