naproanilide_CONF30_water

Title:	naproanilide_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379303
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_water
O	0.195783	-2.292629	0.643754
O	-1.906125	-1.241184	-1.999662
N	-1.934072	-0.647585	0.204489
C	-0.598430	-2.549276	-0.498778
C	2.570216	0.294866	-0.501925
C	3.363624	0.404917	0.666582
C	1.211260	-1.393740	0.556959
C	1.491360	-0.622752	-0.540448
C	3.047065	-0.417216	1.775004
C	2.001727	-1.290346	1.727101
C	-1.538407	-1.393055	-0.844377
C	-1.409813	-3.799947	-0.217226
C	2.873982	1.118364	-1.610590
C	4.434243	1.326273	0.693765
C	3.914759	2.006366	-1.556123
C	4.705426	2.111970	-0.394169
C	-2.764251	0.479975	0.237635
C	-3.431396	1.003448	-0.869984
C	-2.912406	1.102441	1.479149
C	-4.224983	2.133397	-0.719013
C	-3.709957	2.225024	1.613939
C	-4.372888	2.751697	0.512870
H	0.916848	-0.678097	-1.456329
H	3.648349	-0.345352	2.673002
H	1.764122	-1.913778	2.579929
H	-2.035726	-4.038146	-1.076030
H	-2.055656	-3.671574	0.651280
H	-0.749588	-4.648026	-0.041584
H	2.267524	1.039299	-2.504583
H	5.036566	1.403310	1.590887
H	-1.550475	-0.911926	1.102664
H	4.135627	2.632576	-2.410711
H	5.525815	2.816868	-0.366042
H	-3.346197	0.548267	-1.842526
H	-2.394353	0.702734	2.343510
H	-4.735662	2.529229	-1.587360
H	-3.810257	2.690325	2.585760
H	-4.995371	3.630380	0.615154
H	0.035251	-2.718311	-1.375431

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	1.414928
O1	C7	1.358944
O2	C11	1.221869
N3	H31	1.011801
N3	C17	1.400603
N3	C11	1.346253
C4	H39	1.094826
C4	C11	1.529654
C4	C12	1.517166
C5	C13	1.414058
C5	C6	1.416692
C5	C8	1.416841
C6	C14	1.412749
C6	C9	1.415878
C7	C8	1.370102
C7	C10	1.415896
C8	H23	1.082573
C9	H24	1.083101
C9	C10	1.362858
C10	H25	1.082792
C12	H28	1.089029
C12	H26	1.089059
C12	H27	1.089906
C13	C15	1.369208
C13	H29	1.083174
C14	C16	1.369109
C14	H30	1.083308
C15	C16	1.409413
C15	H32	1.082239
C16	H33	1.081994
C17	C18	1.394965
C17	C19	1.396700
C18	H34	1.077166
C18	C20	1.389013
C19	H35	1.084096
C19	C21	1.383636
C20	C22	1.386256
C20	H36	1.082360
C21	H37	1.082128
C21	C22	1.388962
C22	H38	1.081680

Solvation input


CPCM Dielectric	-0.03239236Eh
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	-939.57058891	Eh
Nuclear Repulsion	1666.39315863	Eh
Electronic Energy	-2605.96374754	Eh
One Electron Energy	-4584.49152880	Eh
Two Electron Energy	1978.52778126	Eh
Potential Energy	-1874.98239047	Eh
Kinetic Energy	935.41180156	Eh
Virial Ratio	2.00444594
Dispersion correction	-0.016810976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18206	2.48656	0.30450
y	-0.89868	0.75816	-0.14052
z	1.32687	0.29678	1.62365
μ [Debye]			4.21409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57058891	Eh
Final Single Point Energy	-939.58739989
CPCM Dielectric	-0.03239236	Eh
Nuclear Repulsion	1666.39315863	Eh
Dispersion correction	-0.016810976	Eh

Report data

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