naproanilide_CONF2_water

Title:	naproanilide_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379307
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
naproanilide_CONF2_water
O	0.185101	-2.220182	-0.648055
O	-1.941456	-1.202387	1.993481
N	-1.959932	-0.600397	-0.208228
C	-0.597105	-2.481589	0.501273
C	2.640392	0.286438	0.507594
C	3.437062	0.375181	-0.660684
C	1.223978	-1.348846	-0.559873
C	1.527890	-0.590398	0.540058
C	3.089416	-0.425787	-1.775171
C	2.015306	-1.263160	-1.731017
C	-1.559146	-1.342009	0.841425
C	-1.384933	-3.751801	0.236515
C	2.979075	1.085675	1.623879
C	4.542914	1.253870	-0.681324
C	4.056119	1.929670	1.577022
C	4.847751	2.016410	0.414127
C	-2.838252	0.490435	-0.248123
C	-3.015653	1.097869	-1.493362
C	-3.527079	0.991487	0.856509
C	-3.862575	2.182685	-1.634903
C	-4.370969	2.083424	0.698800
C	-4.547323	2.686558	-0.536651
H	0.043533	-2.631659	1.376230
H	0.949075	-0.629008	1.453988
H	1.756923	-1.874113	-2.586627
H	-2.009024	-3.988648	1.096821
H	-0.706268	-4.588661	0.076465
H	-2.029284	-3.649696	-0.636729
H	2.372397	1.021121	2.518975
H	5.146585	1.315219	-1.578777
H	-1.562366	-0.852507	-1.103755
H	4.304180	2.536596	2.437949
H	5.695702	2.688079	0.391253
H	-2.483014	0.715357	-2.356474
H	-3.420105	0.549137	1.832559
H	-3.984918	2.635582	-2.609932
H	-4.897448	2.462213	1.565204
H	-5.208783	3.535605	-0.644042
H	3.692895	-0.370299	-2.672709

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	1.414615
O1	C7	1.358774
O2	C11	1.221838
N3	H31	1.011725
N3	C17	1.401054
N3	C11	1.346250
C4	H23	1.094755
C4	C11	1.529663
C4	C12	1.517962
C5	C13	1.414064
C5	C6	1.416839
C5	C8	1.416882
C6	C14	1.412597
C6	C9	1.415800
C7	C8	1.370202
C7	C10	1.416023
C8	H24	1.082490
C9	H39	1.082978
C9	C10	1.362665
C10	H25	1.082633
C12	H27	1.089283
C12	H26	1.088904
C12	H28	1.090032
C13	C15	1.369141
C13	H29	1.083246
C14	C16	1.369089
C14	H30	1.083330
C15	C16	1.409443
C15	H32	1.082169
C16	H33	1.081981
C17	C19	1.394901
C17	C18	1.396806
C18	H34	1.083966
C18	C20	1.383523
C19	H35	1.076936
C19	C21	1.389010
C20	H36	1.082019
C20	C22	1.388858
C21	C22	1.386077
C21	H37	1.082274
C22	H38	1.081639

Solvation input


CPCM Dielectric	-0.03235943Eh
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	-939.57078302	Eh
Nuclear Repulsion	1659.75089142	Eh
Electronic Energy	-2599.32167445	Eh
One Electron Energy	-4571.18207781	Eh
Two Electron Energy	1971.86040336	Eh
Potential Energy	-1874.98227631	Eh
Kinetic Energy	935.41149329	Eh
Virial Ratio	2.00444648
Dispersion correction	-0.016654159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12353	2.45834	0.33481
y	-1.05895	0.90937	-0.14959
z	-1.26898	-0.34293	-1.61192
μ [Debye]			4.20185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57078302	Eh
Final Single Point Energy	-939.58743718
CPCM Dielectric	-0.03235943	Eh
Nuclear Repulsion	1659.75089142	Eh
Dispersion correction	-0.016654159	Eh

Report data

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