naproanilide_CONF6_water

Title:	naproanilide_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379294
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_CONF6_water
O	0.311453	-2.200906	-0.561858
O	-2.455302	-1.789254	1.612857
N	-1.938118	-0.691620	-0.319430
C	-0.713397	-2.706622	0.272667
C	3.020852	0.214468	-0.595608
C	2.993560	0.716555	0.731401
C	1.174812	-1.260675	-0.086774
C	2.096657	-0.776783	-0.981418
C	2.041773	0.187949	1.627930
C	1.151979	-0.777761	1.241074
C	-1.786438	-1.665249	0.598505
C	-1.341097	-3.884908	-0.449889
C	3.976743	0.736423	-1.501774
C	3.910876	1.724396	1.111910
C	4.851635	1.709403	-1.105254
C	4.819038	2.212373	0.213934
C	-2.754584	0.446730	-0.287251
C	-3.691502	0.722020	0.708644
C	-2.583101	1.356702	-1.333160
C	-4.423196	1.901753	0.650468
C	-3.322584	2.525018	-1.379329
C	-4.247534	2.809211	-0.382729
H	-0.305287	-3.052314	1.227676
H	2.112347	-1.151981	-1.998045
H	0.449387	-1.152558	1.972610
H	-1.760304	-3.588608	-1.411555
H	-2.139905	-4.308608	0.156624
H	-0.598496	-4.664664	-0.615200
H	4.002941	0.354185	-2.514960
H	3.879900	2.105164	2.125716
H	-1.330266	-0.743513	-1.126170
H	5.576496	2.101695	-1.806716
H	5.516591	2.984828	0.509491
H	-3.859822	0.040481	1.525714
H	-1.856780	1.146247	-2.109565
H	-5.142640	2.106810	1.432522
H	-3.169102	3.217246	-2.196663
H	-4.822489	3.724913	-0.412893
H	2.014573	0.557163	2.645686

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	1.362031
O1	C4	1.415097
O2	C11	1.221338
N3	C17	1.401247
N3	H31	1.011438
N3	C11	1.346687
C4	C11	1.530374
C4	C12	1.518042
C4	H23	1.094577
C5	C8	1.409101
C5	C13	1.416793
C5	C6	1.419080
C6	C14	1.414920
C6	C9	1.410350
C7	C10	1.413120
C7	C8	1.372712
C8	H24	1.083767
C9	C10	1.368936
C9	H39	1.082999
C10	H25	1.081320
C12	H28	1.089405
C12	H27	1.088795
C12	H26	1.090105
C13	H29	1.083207
C13	C15	1.367243
C14	H30	1.083396
C14	C16	1.367202
C15	H32	1.082296
C15	C16	1.412196
C16	H33	1.081952
C17	C18	1.394778
C17	C19	1.396918
C18	C20	1.389435
C18	H34	1.077233
C19	H35	1.083807
C19	C21	1.383448
C20	C22	1.386302
C20	H36	1.082246
C21	H37	1.082022
C21	C22	1.389068
C22	H38	1.081662

Solvation input


CPCM Dielectric	-0.03255321Eh
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	-939.56835221	Eh
Nuclear Repulsion	1663.80180865	Eh
Electronic Energy	-2603.37016086	Eh
One Electron Energy	-4579.19972388	Eh
Two Electron Energy	1975.82956302	Eh
Potential Energy	-1874.97557850	Eh
Kinetic Energy	935.40722629	Eh
Virial Ratio	2.00444846
Dispersion correction	-0.016897803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34604	1.99781	0.65176
y	-0.39420	0.70706	0.31286
z	-2.33116	1.13570	-1.19546
μ [Debye]			3.55106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.56835221	Eh
Final Single Point Energy	-939.58525001
CPCM Dielectric	-0.03255321	Eh
Nuclear Repulsion	1663.80180865	Eh
Dispersion correction	-0.016897803	Eh

Report data

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