naproanilide_CONF37_water

Title:	naproanilide_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379298
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_CONF37_water
O	0.343040	-2.195827	0.645863
O	-2.449213	-1.859482	-1.503804
N	-1.916257	-0.693233	0.382043
C	-0.704381	-2.734490	-0.138896
C	3.007635	0.266217	0.532186
C	2.962268	0.698074	-0.818241
C	1.181425	-1.262694	0.117166
C	2.101415	-0.716840	0.977350
C	2.008851	0.111810	-1.676468
C	1.138109	-0.846892	-1.232938
C	-1.774418	-1.701657	-0.497579
C	-1.327807	-3.864351	0.660974
C	3.964770	0.846271	1.400865
C	3.866151	1.693039	-1.260203
C	4.827561	1.803844	0.945076
C	4.779291	2.234608	-0.398875
C	-2.730052	0.445288	0.310757
C	-2.525937	1.408472	1.301469
C	-3.697739	0.669830	-0.668143
C	-3.263914	2.578369	1.311694
C	-4.428575	1.851723	-0.646402
C	-4.221536	2.811066	0.332607
H	2.131686	-1.037038	2.012201
H	1.965273	0.428641	-2.711047
H	0.434987	-1.267916	-1.938428
H	-2.142821	-4.313764	0.095922
H	-1.724856	-3.509938	1.612486
H	-0.589023	-4.640908	0.856376
H	4.003194	0.519923	2.432876
H	3.822290	2.019036	-2.292296
H	-1.302958	-0.714375	1.185994
H	5.554867	2.239128	1.617957
H	5.468261	2.994757	-0.742489
H	-1.775082	1.237476	2.064054
H	-3.894194	-0.051829	-1.443450
H	-3.083440	3.311094	2.087047
H	-5.173813	2.016442	-1.413741
H	-4.796642	3.727205	0.334355
H	-0.319988	-3.135696	-1.082001

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	1.361303
O1	C4	1.415307
O2	C11	1.221780
N3	C17	1.401276
N3	H31	1.011395
N3	C11	1.345649
C4	C11	1.529829
C4	C12	1.518235
C4	H39	1.094610
C5	C8	1.409187
C5	C13	1.416747
C5	C6	1.418524
C6	C14	1.415023
C6	C9	1.410412
C7	C8	1.372682
C7	C10	1.413347
C8	H23	1.083679
C9	H24	1.082883
C9	C10	1.368949
C10	H25	1.081369
C12	H28	1.089507
C12	H26	1.088808
C12	H27	1.090244
C13	C15	1.367150
C13	H29	1.083063
C14	C16	1.367117
C14	H30	1.083242
C15	C16	1.412123
C15	H32	1.082227
C16	H33	1.081932
C17	C19	1.394662
C17	C18	1.396745
C18	H34	1.083771
C18	C20	1.383247
C19	C21	1.389772
C19	H35	1.077259
C20	H36	1.081956
C20	C22	1.389172
C21	C22	1.386241
C21	H37	1.082276
C22	H38	1.081693

Solvation input


CPCM Dielectric	-0.03265109Eh
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	-939.56823956	Eh
Nuclear Repulsion	1665.65992072	Eh
Electronic Energy	-2605.22816028	Eh
One Electron Energy	-4582.93164215	Eh
Two Electron Energy	1977.70348187	Eh
Potential Energy	-1874.98046794	Eh
Kinetic Energy	935.41222838	Eh
Virial Ratio	2.00444297
Dispersion correction	-0.016957635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37838	2.01606	0.63767
y	-0.27441	0.62998	0.35557
z	2.44729	-1.25057	1.19673
μ [Debye]			3.56324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.56823956	Eh
Final Single Point Energy	-939.58519719
CPCM Dielectric	-0.03265109	Eh
Nuclear Repulsion	1665.65992072	Eh
Dispersion correction	-0.016957635	Eh

Report data

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