naproanilide_CONF4_octanol

Title:	naproanilide_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379315
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_CONF4_octanol
O	0.292945	-2.016521	-0.581550
O	-2.432782	-1.688146	1.658261
N	-1.997987	-0.582888	-0.290556
C	-0.689313	-2.550262	0.284362
C	3.208053	0.142613	-0.582165
C	3.168760	0.700227	0.722808
C	1.213947	-1.138478	-0.105170
C	2.214936	-0.777140	-0.972673
C	2.131486	0.301351	1.590868
C	1.175217	-0.595655	1.198938
C	-1.793005	-1.546787	0.631438
C	-1.297723	-3.755008	-0.413672
C	4.253099	0.530022	-1.456574
C	4.162098	1.629621	1.110465
C	5.200941	1.428417	-1.052501
C	5.155894	1.987688	0.242841
C	-2.925517	0.466932	-0.284048
C	-3.876807	0.673781	0.715091
C	-2.870106	1.353167	-1.363149
C	-4.746020	1.753150	0.619415
C	-3.744874	2.421695	-1.445497
C	-4.691684	2.631276	-0.451092
H	-0.242373	-2.874605	1.229935
H	2.242913	-1.201774	-1.969638
H	0.405632	-0.871373	1.907096
H	-1.762985	-3.478221	-1.360397
H	-2.056044	-4.209826	0.221811
H	-0.529849	-4.503894	-0.607193
H	4.291354	0.103240	-2.451648
H	4.121927	2.054912	2.106324
H	-1.405809	-0.613577	-1.109638
H	5.995298	1.716069	-1.729409
H	5.912496	2.700230	0.544575
H	-3.953138	0.012813	1.562205
H	-2.132252	1.201894	-2.143014
H	-5.477686	1.902062	1.403235
H	-3.682186	3.093465	-2.291787
H	-5.376052	3.467158	-0.511343
H	2.091334	0.715756	2.590895

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	1.358728
O1	C4	1.414042
O2	C11	1.218057
N3	C17	1.400884
N3	H31	1.011193
N3	C11	1.349515
C4	C11	1.531522
C4	C12	1.519483
C4	H23	1.095017
C5	C8	1.408802
C5	C13	1.416615
C5	C6	1.419659
C6	C9	1.410166
C6	C14	1.414486
C7	C10	1.413101
C7	C8	1.372991
C8	H24	1.083991
C9	H39	1.083235
C9	C10	1.368459
C10	H25	1.081559
C12	H28	1.089913
C12	H27	1.088921
C12	H26	1.090581
C13	C15	1.367038
C13	H29	1.083411
C14	H30	1.083615
C14	C16	1.366973
C15	H32	1.082567
C15	C16	1.411639
C16	H33	1.082223
C17	C18	1.394997
C17	C19	1.397477
C18	C20	1.389145
C18	H34	1.077176
C19	H35	1.084205
C19	C21	1.383384
C20	C22	1.385656
C20	H36	1.082536
C21	H37	1.082318
C21	C22	1.388962
C22	H38	1.081984

Solvation input


CPCM Dielectric	-0.02689120Eh
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	-939.57829385	Eh
Nuclear Repulsion	1649.92935357	Eh
Electronic Energy	-2589.50764741	Eh
One Electron Energy	-4551.35397965	Eh
Two Electron Energy	1961.84633223	Eh
Potential Energy	-1874.98780689	Eh
Kinetic Energy	935.40951305	Eh
Virial Ratio	2.00445664
Dispersion correction	-0.016581296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46315	2.03187	0.56872
y	-0.77941	1.00424	0.22483
z	-2.34425	1.22380	-1.12046
μ [Debye]			3.24456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57829385	Eh
Final Single Point Energy	-939.59487514
CPCM Dielectric	-0.0268912	Eh
Nuclear Repulsion	1649.92935357	Eh
Dispersion correction	-0.016581296	Eh

Report data

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