napropamide_CONF56_water

Title:	napropamide_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379253
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_CONF56_water
O	0.222922	-1.172706	0.117502
O	-1.260692	0.066311	-1.716585
N	-2.885804	0.600620	-0.252343
C	-1.172789	-1.109485	0.340502
C	-1.783178	-0.072439	-0.611954
C	-3.543335	1.430652	-1.260776
C	-3.524299	0.546830	1.057477
C	1.003003	-0.141554	0.506179
C	2.389117	-0.287586	0.200721
C	-1.736594	-2.478323	0.004747
C	3.283280	0.743273	0.589894
C	-4.318957	0.642793	-2.303296
C	-4.807424	-0.264322	1.090380
C	0.551736	0.974836	1.164419
C	2.899922	-1.421600	-0.473222
C	2.789022	1.887220	1.261503
C	1.457067	1.989962	1.536944
C	4.659171	0.600958	0.296693
C	4.238883	-1.527780	-0.740641
C	5.128736	-0.508420	-0.351480
H	-1.361660	-0.897964	1.394079
H	-4.220403	2.098752	-0.729255
H	-2.801903	2.068269	-1.743836
H	-2.826462	0.164615	1.797096
H	-3.735052	1.575036	1.357631
H	-1.548710	-2.740780	-1.036574
H	-2.812722	-2.493616	0.170810
H	-1.290651	-3.239137	0.644602
H	-4.791751	1.333711	-3.002168
H	-3.674513	-0.018961	-2.879720
H	-5.104900	0.040388	-1.848273
H	-5.572667	0.158424	0.439264
H	-4.637749	-1.298886	0.791910
H	-5.205993	-0.268848	2.105151
H	-0.490472	1.104593	1.421821
H	2.234289	-2.215693	-0.781979
H	3.478462	2.669941	1.551312
H	1.072440	2.860568	2.051601
H	5.338513	1.389101	0.597734
H	4.616970	-2.400867	-1.256046
H	6.184578	-0.605278	-0.567830

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	1.350137
O1	C4	1.414827
O2	C5	1.229818
N3	C7	1.458149
N3	C6	1.462271
N3	C5	1.340937
C4	H21	1.091072
C4	C5	1.534670
C4	C10	1.518000
C6	H22	1.089630
C6	H23	1.090699
C6	C12	1.519592
C7	H25	1.091658
C7	H24	1.086325
C7	C13	1.518374
C8	C9	1.426864
C8	C14	1.372315
C9	C15	1.414605
C9	C11	1.419033
C10	H28	1.089549
C10	H27	1.088973
C10	H26	1.090199
C11	C16	1.415614
C11	C18	1.413965
C12	H29	1.090561
C12	H31	1.089791
C12	H30	1.088803
C13	H32	1.090075
C13	H33	1.090044
C13	H34	1.090247
C14	C17	1.410277
C14	H35	1.081337
C15	C19	1.369527
C15	H36	1.081195
C16	C17	1.364012
C16	H37	1.082575
C17	H38	1.082019
C18	H39	1.083190
C18	C20	1.367969
C19	C20	1.407970
C19	H40	1.082069
C20	H41	1.082123

Solvation input


CPCM Dielectric	-0.04372779Eh
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	-865.76151556	Eh
Nuclear Repulsion	1556.54676603	Eh
Electronic Energy	-2422.30828159	Eh
One Electron Energy	-4267.24203702	Eh
Two Electron Energy	1844.93375543	Eh
Potential Energy	-1727.58077764	Eh
Kinetic Energy	861.81926208	Eh
Virial Ratio	2.00457434
Dispersion correction	-0.019393372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92860	23.62352	-2.30508
y	-0.83525	1.12982	0.29457
z	0.48931	1.54623	2.03553
μ [Debye]			7.85229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76151556	Eh
Final Single Point Energy	-865.78090893
CPCM Dielectric	-0.04372779	Eh
Nuclear Repulsion	1556.54676603	Eh
Dispersion correction	-0.019393372	Eh

Report data

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