naproanilide_CONF41_octanol

Title:	naproanilide_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379314
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_CONF41_octanol
O	0.096621	-0.305249	0.162495
O	-2.612296	-0.841422	-2.002606
N	-2.472950	-0.008806	0.116325
C	-0.498932	-0.960740	-0.941326
C	3.715627	-0.254731	-0.549397
C	4.164304	0.404762	0.621957
C	1.433788	-0.121913	0.225652
C	2.334421	-0.511787	-0.730512
C	3.202329	0.792938	1.585359
C	1.877011	0.538230	1.398172
C	-1.975151	-0.578952	-0.997202
C	-0.375934	-2.473596	-0.829117
C	4.671095	-0.647734	-1.515224
C	5.544333	0.651979	0.793660
C	6.003039	-0.396117	-1.323279
C	6.447218	0.259835	-0.157574
C	-3.779632	0.407634	0.395002
C	-4.858974	0.263033	-0.477300
C	-3.988460	0.999746	1.643174
C	-6.115677	0.708951	-0.089587
C	-5.246874	1.438090	2.014608
C	-6.322962	1.297018	1.148633
H	2.029269	-1.020198	-1.636116
H	3.530584	1.299811	2.484829
H	1.147710	0.839774	2.139950
H	-0.848280	-2.833125	0.086233
H	0.667173	-2.788241	-0.822756
H	-0.858589	-2.956374	-1.677750
H	4.334107	-1.152655	-2.412827
H	5.878761	1.157262	1.692163
H	-1.805896	0.163714	0.855905
H	6.723167	-0.702985	-2.071042
H	7.503299	0.451814	-0.018975
H	-4.736664	-0.190339	-1.447146
H	-3.156189	1.114129	2.328775
H	-6.944030	0.589605	-0.776413
H	-5.384318	1.891870	2.987715
H	-7.308359	1.638764	1.436577
H	-0.058820	-0.607962	-1.880008

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	1.351154
O1	C4	1.415193
O2	C11	1.218885
N3	H31	1.010793
N3	C11	1.346407
N3	C17	1.399465
C4	H39	1.095114
C4	C12	1.521990
C4	C11	1.525813
C5	C8	1.416549
C5	C13	1.414282
C5	C6	1.417149
C6	C14	1.412472
C6	C9	1.415705
C7	C10	1.416700
C7	C8	1.370179
C8	H23	1.082459
C9	C10	1.362491
C9	H24	1.083383
C10	H25	1.083071
C12	H26	1.090980
C12	H28	1.089132
C12	H27	1.089548
C13	C15	1.369025
C13	H29	1.083604
C14	C16	1.368877
C14	H30	1.083725
C15	H32	1.082544
C15	C16	1.409410
C16	H33	1.082300
C17	C18	1.395278
C17	C19	1.397190
C18	C20	1.388692
C18	H34	1.077547
C19	H35	1.084346
C19	C21	1.383371
C20	C22	1.386354
C20	H36	1.082655
C21	H37	1.082471
C21	C22	1.388445
C22	H38	1.081993

Solvation input


CPCM Dielectric	-0.02725653Eh
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	-939.57856208	Eh
Nuclear Repulsion	1602.62637049	Eh
Electronic Energy	-2542.20493257	Eh
One Electron Energy	-4456.55512376	Eh
Two Electron Energy	1914.35019119	Eh
Potential Energy	-1875.00074715	Eh
Kinetic Energy	935.42218507	Eh
Virial Ratio	2.00444332
Dispersion correction	-0.015752734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58143	0.29624	0.87767
y	-2.94229	3.08392	0.14164
z	1.15961	0.14541	1.30502
μ [Debye]			4.01366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57856208	Eh
Final Single Point Energy	-939.59431481
CPCM Dielectric	-0.02725653	Eh
Nuclear Repulsion	1602.62637049	Eh
Dispersion correction	-0.015752734	Eh

Report data

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