naproanilide_CONF32_water

Title:	naproanilide_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379302
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_CONF32_water
O	0.187640	-2.164564	0.664033
O	-1.893310	-1.135250	-2.004194
N	-1.970102	-0.560435	0.204191
C	-0.586352	-2.430081	-0.489732
C	2.692745	0.286124	-0.503041
C	3.504119	0.347515	0.657188
C	1.243714	-1.314791	0.572466
C	1.556754	-0.560090	-0.527469
C	3.143920	-0.445413	1.773443
C	2.046290	-1.252284	1.737373
C	-1.540100	-1.287892	-0.844638
C	-1.385436	-3.692856	-0.220513
C	3.041776	1.079801	-1.620055
C	4.637532	1.190543	0.667102
C	4.145007	1.889839	-1.583204
C	4.953333	1.946572	-0.429935
C	-2.888351	0.497243	0.240979
C	-3.135531	1.060382	1.495525
C	-3.555600	1.003932	-0.874110
C	-4.033466	2.103567	1.636017
C	-4.452827	2.052792	-0.716880
C	-4.701199	2.609272	0.528025
H	0.968912	-0.581655	-1.436297
H	3.756367	-0.408725	2.665941
H	1.778702	-1.857979	2.594026
H	-2.001570	-3.935185	-1.085029
H	-2.038632	-3.577711	0.644513
H	-0.713873	-4.532026	-0.043750
H	2.422528	1.037374	-2.507915
H	5.253914	1.229430	1.557222
H	-1.594605	-0.822285	1.106493
H	4.401295	2.492432	-2.444831
H	5.822943	2.590164	-0.415675
H	-2.619461	0.674866	2.367445
H	-3.393124	0.598135	-1.858405
H	-4.210102	2.521351	2.618443
H	-4.963736	2.434317	-1.591366
H	-5.404516	3.424125	0.634894
H	0.060554	-2.591267	-1.357984

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	1.414474
O1	C7	1.358599
O2	C11	1.221731
N3	H31	1.011787
N3	C17	1.401149
N3	C11	1.346899
C4	H39	1.094683
C4	C11	1.529768
C4	C12	1.518425
C5	C13	1.414025
C5	C6	1.417120
C5	C8	1.416739
C6	C14	1.412593
C6	C9	1.415805
C7	C8	1.370191
C7	C10	1.415996
C8	H23	1.082586
C9	H24	1.083047
C9	C10	1.362767
C10	H25	1.082739
C12	H28	1.089242
C12	H26	1.088913
C12	H27	1.090043
C13	C15	1.369174
C13	H29	1.083311
C14	C16	1.369233
C14	H30	1.083399
C15	C16	1.409482
C15	H32	1.082221
C16	H33	1.081959
C17	C19	1.394768
C17	C18	1.397179
C18	H34	1.084064
C18	C20	1.383568
C19	H35	1.076989
C19	C21	1.389189
C20	H36	1.082083
C20	C22	1.388975
C21	C22	1.386055
C21	H37	1.082273
C22	H38	1.081694

Solvation input


CPCM Dielectric	-0.03232353Eh
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	-939.57068262	Eh
Nuclear Repulsion	1655.65205492	Eh
Electronic Energy	-2595.22273754	Eh
One Electron Energy	-4562.99389533	Eh
Two Electron Energy	1967.77115779	Eh
Potential Energy	-1874.97738112	Eh
Kinetic Energy	935.40669851	Eh
Virial Ratio	2.00445152
Dispersion correction	-0.016574073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29765	2.57040	0.27275
y	-1.22689	1.02334	-0.20355
z	1.29140	0.33057	1.62198
μ [Debye]			4.21251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57068262	Eh
Final Single Point Energy	-939.58725669
CPCM Dielectric	-0.03232353	Eh
Nuclear Repulsion	1655.65205492	Eh
Dispersion correction	-0.016574073	Eh

Report data

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