naproanilide_CONF34_octanol

Title:	naproanilide_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379320
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_CONF34_octanol
O	0.317757	-2.010762	0.668784
O	-2.440855	-1.789336	-1.541000
N	-1.980554	-0.590851	0.345832
C	-0.681068	-2.585375	-0.149993
C	3.201158	0.183989	0.528857
C	3.127846	0.692931	-0.794207
C	1.217769	-1.141999	0.139239
C	2.229777	-0.734701	0.972660
C	2.080575	0.246555	-1.626430
C	1.145923	-0.649782	-1.183546
C	-1.788081	-1.598591	-0.530400
C	-1.280094	-3.748565	0.621752
C	4.256700	0.618382	1.367859
C	4.098765	1.622457	-1.235055
C	5.182816	1.514935	0.912710
C	5.103927	2.025867	-0.401097
C	-2.901449	0.463284	0.297589
C	-2.827819	1.402225	1.329922
C	-3.862600	0.626121	-0.700555
C	-3.694885	2.479691	1.367008
C	-4.723878	1.714645	-0.650301
C	-4.651512	2.645565	0.373829
H	2.282648	-1.120397	1.984368
H	2.015202	0.622797	-2.640126
H	0.368265	-0.962803	-1.867113
H	-0.511404	-4.487907	0.845665
H	-2.048748	-4.236205	0.023860
H	-1.731616	-3.419049	1.558085
H	4.320278	0.229148	2.376984
H	4.032885	2.010515	-2.244720
H	-1.378254	-0.584428	1.157955
H	5.985594	1.838801	1.562841
H	5.843901	2.737401	-0.743760
H	-2.082072	1.286081	2.108582
H	-3.951813	-0.076652	-1.512132
H	-3.618673	3.193552	2.177069
H	-5.463516	1.828393	-1.432625
H	-5.329497	3.488450	0.399035
H	-0.251386	-2.960176	-1.084923

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	1.358377
O1	C4	1.413587
O2	C11	1.218117
N3	C17	1.400563
N3	H31	1.011113
N3	C11	1.349210
C4	C11	1.530990
C4	C12	1.519024
C4	H39	1.095078
C5	C8	1.408735
C5	C13	1.416612
C5	C6	1.419470
C6	C9	1.410186
C6	C14	1.414584
C7	C10	1.413223
C7	C8	1.372823
C8	H23	1.084025
C9	H24	1.083241
C9	C10	1.368627
C10	H25	1.081664
C12	H26	1.089793
C12	H27	1.089081
C12	H28	1.090492
C13	C15	1.366989
C13	H29	1.083457
C14	H30	1.083676
C14	C16	1.366959
C15	H32	1.082595
C15	C16	1.411865
C16	H33	1.082248
C17	C19	1.395213
C17	C18	1.397406
C18	H34	1.084407
C18	C20	1.383514
C19	C21	1.388960
C19	H35	1.077268
C20	H36	1.082407
C20	C22	1.388904
C21	C22	1.385890
C21	H37	1.082605
C22	H38	1.082014

Solvation input


CPCM Dielectric	-0.02687524Eh
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	-939.57829589	Eh
Nuclear Repulsion	1651.79287910	Eh
Electronic Energy	-2591.37117499	Eh
One Electron Energy	-4555.08184922	Eh
Two Electron Energy	1963.71067423	Eh
Potential Energy	-1874.99048444	Eh
Kinetic Energy	935.41218855	Eh
Virial Ratio	2.00445377
Dispersion correction	-0.016630580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44606	2.01947	0.57341
y	-0.61783	0.90328	0.28546
z	2.42364	-1.31777	1.10587
μ [Debye]			3.24837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57829589	Eh
Final Single Point Energy	-939.59492647
CPCM Dielectric	-0.02687524	Eh
Nuclear Repulsion	1651.7928791	Eh
Dispersion correction	-0.016630580	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License