naproanilide_CONF39_octanol

Title:	naproanilide_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379316
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_octanol
O	0.344610	-2.223913	0.641776
O	-2.458261	-1.876816	-1.489797
N	-1.898725	-0.706240	0.385306
C	-0.710126	-2.761388	-0.133188
C	2.975021	0.271892	0.534525
C	2.925773	0.704557	-0.815784
C	1.170893	-1.283876	0.115467
C	2.082388	-0.724711	0.976747
C	1.983828	0.103267	-1.676319
C	1.126383	-0.867957	-1.234842
C	-1.776648	-1.722568	-0.491940
C	-1.332035	-3.884121	0.678765
C	3.920503	0.867159	1.405537
C	3.813548	1.715352	-1.253858
C	4.767603	1.840071	0.953192
C	4.714887	2.271939	-0.389849
C	-2.693938	0.443644	0.307386
C	-2.475259	1.411807	1.290572
C	-3.656141	0.678229	-0.674750
C	-3.192345	2.594362	1.291067
C	-4.365681	1.873074	-0.662827
C	-4.143995	2.836344	0.308734
H	2.114439	-1.045593	2.011646
H	1.936961	0.418741	-2.711549
H	0.430822	-1.299390	-1.941818
H	-2.149145	-4.338833	0.120625
H	-1.725862	-3.521650	1.629133
H	-0.592459	-4.659207	0.880082
H	3.963302	0.541676	2.437893
H	3.766988	2.042857	-2.285602
H	-1.289545	-0.734367	1.191500
H	5.485673	2.286918	1.628901
H	5.391112	3.044887	-0.730964
H	-1.727185	1.236373	2.055285
H	-3.862263	-0.045446	-1.446050
H	-2.999059	3.329508	2.061425
H	-5.106645	2.045220	-1.433091
H	-4.703119	3.762641	0.302219
H	-0.334820	-3.170843	-1.076905

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	1.357724
O1	C4	1.414891
O2	C11	1.218239
N3	C17	1.400239
N3	H31	1.010861
N3	C11	1.348105
C4	C11	1.531443
C4	C12	1.518739
C4	H39	1.095039
C5	C8	1.409103
C5	C13	1.416665
C5	C6	1.418788
C6	C14	1.414836
C6	C9	1.410436
C7	C8	1.373059
C7	C10	1.413614
C8	H23	1.083978
C9	H24	1.083246
C9	C10	1.368718
C10	H25	1.081552
C12	H28	1.090073
C12	H26	1.089014
C12	H27	1.090726
C13	C15	1.367023
C13	H29	1.083296
C14	C16	1.367009
C14	H30	1.083477
C15	C16	1.411754
C15	H32	1.082534
C16	H33	1.082168
C17	C19	1.394796
C17	C18	1.397074
C18	H34	1.084056
C18	C20	1.382986
C19	C21	1.389692
C19	H35	1.077541
C20	C22	1.388946
C20	H36	1.082243
C21	C22	1.385989
C21	H37	1.082575
C22	H38	1.081983

Solvation input


CPCM Dielectric	-0.02724475Eh
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	-939.57761997	Eh
Nuclear Repulsion	1668.88736030	Eh
Electronic Energy	-2608.46498027	Eh
One Electron Energy	-4589.30932271	Eh
Two Electron Energy	1980.84434245	Eh
Potential Energy	-1874.99301017	Eh
Kinetic Energy	935.41539020	Eh
Virial Ratio	2.00444961
Dispersion correction	-0.017039738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34761	1.94619	0.59858
y	-0.21206	0.50456	0.29250
z	2.46684	-1.37847	1.08837
μ [Debye]			3.24355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57761997	Eh
Final Single Point Energy	-939.59465971
CPCM Dielectric	-0.02724475	Eh
Nuclear Repulsion	1668.8873603	Eh
Dispersion correction	-0.017039738	Eh

Report data

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