napropamide_CONF39_water

Title:	napropamide_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379257
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_CONF39_water
O	0.192877	-1.299108	0.217235
O	-1.266928	-0.315709	-1.802985
N	-2.965994	0.275456	-0.444745
C	-1.215434	-1.293627	0.358366
C	-1.823321	-0.373968	-0.707605
C	-3.577873	1.071424	-1.504867
C	-3.626860	0.357287	0.853064
C	0.900210	-0.184960	0.502133
C	2.300770	-0.283002	0.247438
C	-1.679667	-2.717744	0.111072
C	3.120979	0.843571	0.516762
C	-3.001346	2.473215	-1.594761
C	-4.807580	-0.586764	0.989919
C	0.367376	0.970797	1.014215
C	2.896330	-1.461803	-0.259720
C	2.541538	2.029874	1.027726
C	1.200004	2.080282	1.270052
C	4.510242	0.750232	0.270666
C	4.246506	-1.519597	-0.481677
C	5.062453	-0.403717	-0.213914
H	-1.480535	-1.003435	1.376695
H	-3.474351	0.551858	-2.456312
H	-4.647049	1.120727	-1.298756
H	-2.913526	0.187823	1.656390
H	-3.963131	1.388439	0.976550
H	-1.228645	-3.394337	0.836031
H	-1.414287	-3.051070	-0.892282
H	-2.760512	-2.788125	0.218252
H	-3.117926	3.011512	-0.653445
H	-1.941706	2.455498	-1.848084
H	-3.520798	3.039827	-2.367195
H	-4.492851	-1.629781	0.963097
H	-5.311776	-0.412936	1.940428
H	-5.538394	-0.432537	0.195273
H	-0.685816	1.064593	1.240313
H	2.286988	-2.329435	-0.471572
H	3.174087	2.886518	1.224042
H	0.751234	2.981115	1.667277
H	5.133190	1.612390	0.475311
H	4.690629	-2.428986	-0.864491
H	6.127984	-0.462644	-0.393260

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	1.350116
O1	C4	1.415376
O2	C5	1.229969
N3	C6	1.460075
N3	C7	1.458680
N3	C5	1.340354
C4	C5	1.533491
C4	C10	1.518149
C4	H21	1.091551
C6	H23	1.089977
C6	C12	1.518381
C6	H22	1.088996
C7	H25	1.091605
C7	H24	1.087610
C7	C13	1.517913
C8	C14	1.371829
C8	C9	1.426902
C9	C15	1.414734
C9	C11	1.419311
C10	H27	1.090070
C10	H28	1.088424
C10	H26	1.089387
C11	C16	1.415680
C11	C18	1.413976
C12	H30	1.089644
C12	H31	1.089740
C12	H29	1.090610
C13	H32	1.089797
C13	H33	1.089907
C13	H34	1.090567
C14	C17	1.410560
C14	H35	1.081264
C15	C19	1.369518
C15	H36	1.081186
C16	C17	1.364176
C16	H37	1.082819
C17	H38	1.081981
C18	H39	1.083171
C18	C20	1.367974
C19	C20	1.408068
C19	H40	1.082026
C20	H41	1.082125

Solvation input


CPCM Dielectric	-0.04382184Eh
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	-865.76229183	Eh
Nuclear Repulsion	1564.26376921	Eh
Electronic Energy	-2430.02606104	Eh
One Electron Energy	-4282.66208003	Eh
Two Electron Energy	1852.63601899	Eh
Potential Energy	-1727.58171464	Eh
Kinetic Energy	861.81942281	Eh
Virial Ratio	2.00457505
Dispersion correction	-0.019486600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.27750	20.93271	-2.34479
y	2.09314	-1.60998	0.48316
z	1.49509	0.44164	1.93673
μ [Debye]			7.82708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76229183	Eh
Final Single Point Energy	-865.78177843
CPCM Dielectric	-0.04382184	Eh
Nuclear Repulsion	1564.26376921	Eh
Dispersion correction	-0.019486600	Eh

Report data

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