napropamide_CONF45_water

Title:	napropamide_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379254
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_CONF45_water
O	0.235668	-1.144234	0.105537
O	-1.093817	0.413645	-1.543150
N	-2.985367	0.463566	-0.325073
C	-1.165727	-1.111876	0.285696
C	-1.756650	0.000809	-0.593935
C	-3.540787	1.494894	-1.199151
C	-3.833907	0.025756	0.777932
C	0.999554	-0.147676	0.600749
C	2.390296	-0.255864	0.302142
C	-1.690365	-2.466910	-0.156689
C	3.270338	0.746978	0.783960
C	-4.056659	0.985922	-2.534557
C	-5.097680	-0.689262	0.335419
C	0.530515	0.901683	1.350087
C	2.919131	-1.326131	-0.456308
C	2.758984	1.820471	1.551140
C	1.423452	1.885143	1.822850
C	4.648887	0.648098	0.484357
C	4.260338	-1.393847	-0.724076
C	5.135297	-0.396723	-0.252228
H	-1.391025	-0.959612	1.344757
H	-4.354020	1.970200	-0.650521
H	-2.788781	2.268075	-1.359813
H	-3.272123	-0.618748	1.447326
H	-4.101599	0.907818	1.363940
H	-1.237477	-3.259406	0.438206
H	-1.470523	-2.648438	-1.208907
H	-2.768886	-2.529367	-0.022556
H	-4.838788	0.238130	-2.408234
H	-4.482348	1.818421	-3.095839
H	-3.265136	0.550553	-3.142244
H	-5.661621	-0.994341	1.217022
H	-5.746703	-0.047272	-0.259828
H	-4.873983	-1.583915	-0.245634
H	-0.517356	1.003501	1.597813
H	2.267229	-2.102821	-0.830976
H	3.437776	2.581112	1.914994
H	1.026744	2.701771	2.411479
H	5.315962	1.419005	0.850316
H	4.651174	-2.220253	-1.302750
H	6.192278	-0.459848	-0.475032

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	1.349772
O1	C4	1.413298
O2	C5	1.229142
N3	C7	1.458876
N3	C6	1.461554
N3	C5	1.340215
C4	H21	1.093414
C4	C5	1.536557
C4	C10	1.518903
C6	H23	1.090474
C6	H22	1.090073
C6	C12	1.519370
C7	H25	1.092290
C7	H24	1.085852
C7	C13	1.517956
C8	C9	1.426546
C8	C14	1.372100
C9	C15	1.414349
C9	C11	1.418561
C10	H26	1.089522
C10	H28	1.088623
C10	H27	1.090159
C11	C16	1.415074
C11	C18	1.414191
C12	H31	1.088732
C12	H30	1.090552
C12	H29	1.089438
C13	H32	1.090104
C13	H33	1.089817
C13	H34	1.089985
C14	C17	1.409977
C14	H35	1.081558
C15	C19	1.369351
C15	H36	1.081018
C16	C17	1.364425
C16	H37	1.082462
C17	H38	1.082009
C18	H39	1.083149
C18	C20	1.367773
C19	C20	1.407995
C19	H40	1.081926
C20	H41	1.082051

Solvation input


CPCM Dielectric	-0.04348325Eh
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	-865.76230814	Eh
Nuclear Repulsion	1553.39126603	Eh
Electronic Energy	-2419.15357417	Eh
One Electron Energy	-4261.11531811	Eh
Two Electron Energy	1841.96174394	Eh
Potential Energy	-1727.58524451	Eh
Kinetic Energy	861.82293636	Eh
Virial Ratio	2.00457098
Dispersion correction	-0.019102176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.38632	23.79115	-2.59517
y	-1.96046	1.70139	-0.25907
z	-2.18579	3.89400	1.70821
μ [Debye]			7.92455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76230814	Eh
Final Single Point Energy	-865.78141032
CPCM Dielectric	-0.04348325	Eh
Nuclear Repulsion	1553.39126603	Eh
Dispersion correction	-0.019102176	Eh

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