naproanilide_CONF30_octanol

Title:	naproanilide_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379323
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_CONF30_octanol
O	0.192569	-2.285395	0.636375
O	-1.941576	-1.251020	-1.989313
N	-1.937723	-0.645598	0.211564
C	-0.603210	-2.546504	-0.502694
C	2.576978	0.292175	-0.507506
C	3.365020	0.403854	0.665318
C	1.209843	-1.392576	0.548694
C	1.496499	-0.622960	-0.548333
C	3.044100	-0.418262	1.772181
C	1.998330	-1.290140	1.720445
C	-1.556293	-1.396444	-0.842613
C	-1.398936	-3.808598	-0.218938
C	2.887519	1.113383	-1.615782
C	4.432262	1.328347	0.697900
C	3.926020	2.003357	-1.556083
C	4.707729	2.113789	-0.388958
C	-2.769202	0.480777	0.244728
C	-3.436066	1.002352	-0.863980
C	-2.918024	1.108581	1.484131
C	-4.227679	2.134080	-0.716529
C	-3.713368	2.232811	1.615450
C	-4.374790	2.757115	0.512492
H	0.922156	-0.679104	-1.464505
H	3.642738	-0.349342	2.672405
H	1.757658	-1.915029	2.571656
H	-2.025724	-4.054926	-1.074788
H	-2.041198	-3.690877	0.654401
H	-0.724704	-4.647138	-0.046295
H	2.287743	1.032108	-2.514558
H	5.029888	1.408216	1.598374
H	-1.551255	-0.907372	1.108711
H	4.149987	2.629758	-2.410092
H	5.524741	2.822790	-0.355550
H	-3.349004	0.545245	-1.835589
H	-2.401636	0.712326	2.351340
H	-4.736338	2.528985	-1.586773
H	-3.812755	2.701221	2.586179
H	-4.995160	3.638092	0.611245
H	0.026420	-2.709280	-1.384185

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	1.413832
O1	C7	1.356341
O2	C11	1.218406
N3	H31	1.011314
N3	C17	1.400421
N3	C11	1.349277
C4	H39	1.095425
C4	C11	1.531845
C4	C12	1.518742
C5	C13	1.413893
C5	C6	1.417391
C5	C8	1.416536
C6	C14	1.412358
C6	C9	1.415631
C7	C8	1.370383
C7	C10	1.416053
C8	H23	1.082771
C9	H24	1.083292
C9	C10	1.362528
C10	H25	1.083037
C12	H28	1.089745
C12	H26	1.089045
C12	H27	1.090449
C13	C15	1.368978
C13	H29	1.083575
C14	C16	1.368964
C14	H30	1.083692
C15	C16	1.409058
C15	H32	1.082530
C16	H33	1.082269
C17	C18	1.394984
C17	C19	1.397285
C18	H34	1.077289
C18	C20	1.388957
C19	H35	1.084309
C19	C21	1.383369
C20	C22	1.385751
C20	H36	1.082593
C21	H37	1.082405
C21	C22	1.388845
C22	H38	1.082003

Solvation input


CPCM Dielectric	-0.02701430Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.58026574	Eh
Nuclear Repulsion	1665.60856739	Eh
Electronic Energy	-2605.18883313	Eh
One Electron Energy	-4582.83049145	Eh
Two Electron Energy	1977.64165832	Eh
Potential Energy	-1874.98872602	Eh
Kinetic Energy	935.40846028	Eh
Virial Ratio	2.00445988
Dispersion correction	-0.016780235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10175	2.42139	0.31965
y	-0.90160	0.74473	-0.15687
z	1.32613	0.15354	1.47967
μ [Debye]			3.86838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.58026574	Eh
Final Single Point Energy	-939.59704598
CPCM Dielectric	-0.0270143	Eh
Nuclear Repulsion	1665.60856739	Eh
Dispersion correction	-0.016780235	Eh

Report data

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