napropamide_CONF37_octanol

Title:	napropamide_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
napropamide_CONF37_octanol
O	0.121165	-1.347896	0.297210
O	-1.297178	-0.428764	-1.754275
N	-3.113291	0.032458	-0.501352
C	-1.284117	-1.348658	0.441462
C	-1.909009	-0.530465	-0.699144
C	-3.643473	0.909183	-1.542134
C	-3.903713	-0.106023	0.715322
C	0.823461	-0.208401	0.442107
C	2.226615	-0.339896	0.217025
C	-1.714876	-2.802765	0.349390
C	3.046488	0.812298	0.332845
C	-2.967092	2.270401	-1.599575
C	-3.803051	1.075379	1.663678
C	0.289505	1.007556	0.787135
C	2.823682	-1.577401	-0.118665
C	2.465640	2.056669	0.676018
C	1.122484	2.139417	0.900643
C	4.436012	0.686537	0.101708
C	4.174282	-1.665330	-0.326559
C	4.989387	-0.522642	-0.218031
H	-1.548042	-0.939413	1.422161
H	-3.569318	0.411789	-2.510153
H	-4.707446	1.036316	-1.342694
H	-4.942772	-0.247420	0.411954
H	-3.631568	-1.020396	1.237252
H	-2.794316	-2.901613	0.455996
H	-1.248075	-3.388765	1.141244
H	-1.433655	-3.229783	-0.613765
H	-3.061371	2.805891	-0.654662
H	-1.907513	2.189638	-1.839440
H	-3.433759	2.880704	-2.374342
H	-2.777872	1.233943	2.000688
H	-4.157299	1.998664	1.205179
H	-4.417694	0.889949	2.545617
H	-0.768642	1.134634	0.971621
H	2.215165	-2.466317	-0.211612
H	3.097712	2.931892	0.760010
H	0.671983	3.086967	1.167020
H	5.059450	1.568539	0.186594
H	4.618932	-2.619150	-0.579643
H	6.055244	-0.604646	-0.388264

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.346352
O1	C4	1.412667
O2	C5	1.223921
N3	C5	1.343986
N3	C7	1.457477
N3	C6	1.460468
C4	H21	1.094947
C4	C5	1.536526
C4	C10	1.519361
C6	H23	1.089944
C6	C12	1.521087
C6	H22	1.090853
C7	H24	1.091636
C7	H25	1.087452
C7	C13	1.518296
C8	C14	1.372117
C8	C9	1.427163
C9	C15	1.414424
C9	C11	1.418858
C10	H28	1.090457
C10	H26	1.089186
C10	H27	1.090106
C11	C18	1.414220
C11	C16	1.415490
C12	H30	1.089388
C12	H31	1.091106
C12	H29	1.090183
C13	H34	1.090865
C13	H33	1.090031
C13	H32	1.090738
C14	H35	1.081600
C14	C17	1.409910
C15	C19	1.369333
C15	H36	1.081251
C16	H37	1.082860
C16	C17	1.364321
C17	H38	1.082478
C18	H39	1.083424
C18	C20	1.367688
C19	H40	1.082376
C19	C20	1.407803
C20	H41	1.082476

Solvation input


CPCM Dielectric	-0.03400140Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.77007381	Eh
Nuclear Repulsion	1575.01481478	Eh
Electronic Energy	-2440.78488859	Eh
One Electron Energy	-4304.01035156	Eh
Two Electron Energy	1863.22546297	Eh
Potential Energy	-1727.58577429	Eh
Kinetic Energy	861.81570048	Eh
Virial Ratio	2.00458842
Dispersion correction	-0.020140178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.37576	19.05936	-2.31640
y	4.49631	-4.20356	0.29275
z	2.91373	-1.26130	1.65243
μ [Debye]			7.27057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.77007381	Eh
Final Single Point Energy	-865.79021399
CPCM Dielectric	-0.0340014	Eh
Nuclear Repulsion	1575.01481478	Eh
Dispersion correction	-0.020140178	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License