naproanilide_CONF3_water

Title:	naproanilide_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379304
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_CONF3_water
O	0.319469	-2.016088	-0.674783
O	-2.434887	-1.786758	1.541369
N	-1.986177	-0.593033	-0.351293
C	-0.682080	-2.586070	0.145050
C	3.199526	0.186146	-0.529415
C	3.131146	0.683718	0.798074
C	1.221786	-1.147247	-0.141854
C	2.228341	-0.731120	-0.977043
C	2.089063	0.227949	1.631810
C	1.154465	-0.667040	1.185554
C	-1.785307	-1.596488	0.524541
C	-1.285714	-3.748942	-0.622852
C	4.249678	0.630271	-1.370220
C	4.101253	1.612596	1.242450
C	5.175355	1.525982	-0.911936
C	5.101168	2.026017	0.406777
C	-2.904559	0.464577	-0.299578
C	-2.825216	1.404909	-1.329944
C	-3.866686	0.628633	0.697139
C	-3.687094	2.486829	-1.365141
C	-4.722664	1.721722	0.649326
C	-4.643864	2.655260	-0.372166
H	-0.253149	-2.960150	1.080122
H	2.278055	-1.106355	-1.992614
H	0.381027	-0.987570	1.870113
H	-2.060330	-4.226869	-0.025311
H	-0.521476	-4.495063	-0.837269
H	-1.730265	-3.421291	-1.562621
H	4.308517	0.249075	-2.382460
H	4.038209	1.991201	2.255647
H	-1.383734	-0.584722	-1.163853
H	5.973733	1.857788	-1.562981
H	5.840373	2.736862	0.751513
H	-2.079443	1.285500	-2.107728
H	-3.963312	-0.075323	1.506426
H	-3.606926	3.202038	-2.173213
H	-5.462592	1.836470	1.430794
H	-5.317099	3.501596	-0.395678
H	2.028621	0.595589	2.648704

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	C7	1.361277
O1	C4	1.414251
O2	C11	1.221514
N3	C17	1.401656
N3	H31	1.011563
N3	C11	1.346980
C4	C11	1.529835
C4	C12	1.518657
C4	H23	1.094659
C5	C8	1.408882
C5	C13	1.416693
C5	C6	1.419324
C6	C14	1.414706
C6	C9	1.410240
C7	C10	1.413203
C7	C8	1.372536
C8	H24	1.083816
C9	C10	1.368804
C9	H39	1.082999
C10	H25	1.081465
C12	H27	1.089372
C12	H26	1.088806
C12	H28	1.090021
C13	H29	1.083237
C13	C15	1.367187
C14	H30	1.083459
C14	C16	1.367149
C15	H32	1.082295
C15	C16	1.412283
C16	H33	1.081928
C17	C19	1.395008
C17	C18	1.397202
C18	H34	1.084151
C18	C20	1.383699
C19	C21	1.389182
C19	H35	1.076957
C20	H36	1.082096
C20	C22	1.389164
C21	C22	1.386055
C21	H37	1.082291
C22	H38	1.081704

Solvation input


CPCM Dielectric	-0.03226853Eh
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	-939.56867550	Eh
Nuclear Repulsion	1651.34100734	Eh
Electronic Energy	-2590.90968284	Eh
One Electron Energy	-4554.26475271	Eh
Two Electron Energy	1963.35506987	Eh
Potential Energy	-1874.97485211	Eh
Kinetic Energy	935.40617661	Eh
Virial Ratio	2.00444994
Dispersion correction	-0.016619927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46832	2.07248	0.60416
y	-0.60390	0.95247	0.34857
z	-2.40726	1.19685	-1.21042
μ [Debye]			3.55090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.5686755	Eh
Final Single Point Energy	-939.58529543
CPCM Dielectric	-0.03226853	Eh
Nuclear Repulsion	1651.34100734	Eh
Dispersion correction	-0.016619927	Eh

Report data

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