naproanilide_CONF39_water

Title:	naproanilide_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379297
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_CONF39_water
O	0.345234	-2.232985	0.646387
O	-2.460479	-1.874813	-1.477592
N	-1.911423	-0.715983	0.410048
C	-0.711278	-2.763942	-0.130123
C	2.972313	0.267462	0.534086
C	2.917933	0.702430	-0.815842
C	1.173613	-1.291319	0.114839
C	2.084102	-0.732583	0.976529
C	1.981120	0.095210	-1.677712
C	1.127218	-0.879892	-1.236310
C	-1.779894	-1.723919	-0.475002
C	-1.328222	-3.899822	0.665586
C	3.914993	0.865981	1.405701
C	3.794353	1.724580	-1.251407
C	4.751023	1.849851	0.955886
C	4.689679	2.288239	-0.385291
C	-2.694539	0.443262	0.324415
C	-2.466182	1.419302	1.297186
C	-3.655421	0.675346	-0.659876
C	-3.169946	2.610784	1.278621
C	-4.350219	1.878197	-0.667686
C	-4.115694	2.852284	0.290310
H	2.116053	-1.054010	2.011078
H	1.936600	0.410496	-2.712893
H	0.434478	-1.317404	-1.942197
H	-2.155229	-4.336796	0.108094
H	-1.706639	-3.556660	1.628463
H	-0.591038	-4.683443	0.836764
H	3.962361	0.532799	2.435386
H	3.742035	2.055802	-2.281714
H	-1.291765	-0.742455	1.209074
H	5.466358	2.300841	1.631298
H	5.354040	3.072606	-0.722984
H	-1.723759	1.244335	2.067162
H	-3.870868	-0.059549	-1.417269
H	-2.972158	3.355355	2.038513
H	-5.088017	2.047276	-1.441210
H	-4.660835	3.786323	0.268509
H	-0.338372	-3.159499	-1.080137

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	1.362164
O1	C4	1.414603
O2	C11	1.221127
N3	C17	1.401589
N3	H31	1.011494
N3	C11	1.347794
C4	C11	1.530532
C4	C12	1.517892
C4	H39	1.094555
C5	C8	1.408817
C5	C13	1.416539
C5	C6	1.419317
C6	C14	1.415139
C6	C9	1.410374
C7	C8	1.372474
C7	C10	1.413163
C8	H23	1.083802
C9	H24	1.083045
C9	C10	1.369236
C10	H25	1.081472
C12	H28	1.089405
C12	H26	1.088891
C12	H27	1.089996
C13	C15	1.367216
C13	H29	1.083284
C14	C16	1.367288
C14	H30	1.083503
C15	C16	1.412340
C15	H32	1.082256
C16	H33	1.081963
C17	C18	1.396812
C17	C19	1.394986
C18	H34	1.083821
C18	C20	1.383928
C19	C21	1.389121
C19	H35	1.077094
C20	C22	1.389072
C20	H36	1.082101
C21	C22	1.386219
C21	H37	1.082254
C22	H38	1.081704

Solvation input


CPCM Dielectric	-0.03255766Eh
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	-939.56804615	Eh
Nuclear Repulsion	1668.85879150	Eh
Electronic Energy	-2608.42683766	Eh
One Electron Energy	-4589.34934838	Eh
Two Electron Energy	1980.92251073	Eh
Potential Energy	-1874.97369119	Eh
Kinetic Energy	935.40564504	Eh
Virial Ratio	2.00444984
Dispersion correction	-0.017026118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32434	1.98107	0.65673
y	-0.20578	0.56097	0.35520
z	2.37324	-1.19746	1.17578
μ [Debye]			3.54024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.56804615	Eh
Final Single Point Energy	-939.58507227
CPCM Dielectric	-0.03255766	Eh
Nuclear Repulsion	1668.8587915	Eh
Dispersion correction	-0.017026118	Eh

Report data

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