napropamide_CONF42_water

Title:	napropamide_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379256
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_CONF42_water
O	0.209936	-1.254081	0.152318
O	-1.143657	-0.053520	-1.758747
N	-3.033833	0.184681	-0.558365
C	-1.196519	-1.252928	0.296182
C	-1.800812	-0.306957	-0.751897
C	-3.554547	1.143268	-1.530001
C	-3.854989	-0.006543	0.632049
C	0.915908	-0.157029	0.501100
C	2.323954	-0.260883	0.296266
C	-1.665272	-2.676610	0.059006
C	3.145413	0.843092	0.643290
C	-3.017380	2.546810	-1.307575
C	-5.077174	-0.874467	0.389758
C	0.374174	0.989269	1.026951
C	2.925910	-1.421706	-0.243804
C	2.559828	2.013347	1.182360
C	1.209177	2.074062	1.365711
C	4.541551	0.746183	0.439761
C	4.281629	-1.482026	-0.427311
C	5.099038	-0.388323	-0.082491
H	-1.451444	-0.953044	1.315663
H	-3.335038	0.799008	-2.539618
H	-4.640126	1.145844	-1.439488
H	-3.263271	-0.431225	1.438139
H	-4.166430	0.980592	0.981698
H	-2.741747	-2.753977	0.200904
H	-1.189141	-3.354079	0.767251
H	-1.432033	-3.006178	-0.953713
H	-3.248277	2.902779	-0.302459
H	-1.937522	2.594470	-1.446312
H	-3.476101	3.236986	-2.016581
H	-4.799145	-1.883747	0.086707
H	-5.657794	-0.948189	1.309396
H	-5.730457	-0.457675	-0.377164
H	-0.689500	1.096830	1.192905
H	2.318152	-2.273366	-0.515944
H	3.194210	2.851358	1.441864
H	0.754563	2.966244	1.775740
H	5.164684	1.591565	0.704960
H	4.728931	-2.376358	-0.840605
H	6.168885	-0.448783	-0.233254

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	C4	1.413794
O1	C8	1.350396
O2	C5	1.228751
N3	C7	1.458749
N3	C6	1.460859
N3	C5	1.341456
C4	H21	1.092821
C4	C5	1.535741
C4	C10	1.517515
C6	H23	1.089349
C6	H22	1.089048
C6	C12	1.519194
C7	H25	1.092559
C7	H24	1.086401
C7	C13	1.518464
C8	C9	1.426652
C8	C14	1.372587
C9	C15	1.414757
C9	C11	1.419148
C10	H26	1.088540
C10	H28	1.090236
C10	H27	1.089622
C11	C16	1.415275
C11	C18	1.414219
C12	H29	1.091002
C12	H30	1.089776
C12	H31	1.090622
C13	H33	1.090086
C13	H34	1.090259
C13	H32	1.089856
C14	C17	1.410236
C14	H35	1.081902
C15	C19	1.369411
C15	H36	1.081090
C16	C17	1.364391
C16	H37	1.082610
C17	H38	1.082029
C18	H39	1.083188
C18	C20	1.367714
C19	C20	1.408277
C19	H40	1.081998
C20	H41	1.082108

Solvation input


CPCM Dielectric	-0.04355133Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.76228667	Eh
Nuclear Repulsion	1561.25216684	Eh
Electronic Energy	-2427.01445351	Eh
One Electron Energy	-4276.74044247	Eh
Two Electron Energy	1849.72598896	Eh
Potential Energy	-1727.57677889	Eh
Kinetic Energy	861.81449222	Eh
Virial Ratio	2.00458079
Dispersion correction	-0.019386934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.14395	21.61080	-2.53315
y	1.08599	-0.97998	0.10602
z	0.71240	1.06791	1.78031
μ [Debye]			7.87449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76228667	Eh
Final Single Point Energy	-865.7816736
CPCM Dielectric	-0.04355133	Eh
Nuclear Repulsion	1561.25216684	Eh
Dispersion correction	-0.019386934	Eh

Report data

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