naproanilide_CONF30_gas

Title:	naproanilide_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379336
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_gas
O	0.172842	-2.260031	0.634124
O	-1.979501	-1.261681	-1.997493
N	-1.928917	-0.618312	0.196560
C	-0.599305	-2.517961	-0.519531
C	2.588474	0.296171	-0.492217
C	3.369409	0.400374	0.683936
C	1.197917	-1.373280	0.556534
C	1.496032	-0.603128	-0.535631
C	3.028250	-0.411812	1.790589
C	1.976778	-1.275212	1.733679
C	-1.567875	-1.379277	-0.864751
C	-1.382479	-3.795376	-0.269179
C	2.921447	1.104728	-1.601416
C	4.453053	1.303613	0.716799
C	3.978681	1.970134	-1.543350
C	4.754356	2.072788	-0.372857
C	-2.778252	0.492655	0.243474
C	-3.537557	0.939703	-0.836502
C	-2.854308	1.173602	1.459074
C	-4.350636	2.052719	-0.680289
C	-3.672267	2.279308	1.599106
C	-4.428336	2.728554	0.526749
H	0.915998	-0.645977	-1.448671
H	3.619714	-0.344874	2.695439
H	1.724091	-1.900189	2.580367
H	-1.985155	-4.035066	-1.143301
H	-2.048841	-3.694016	0.587664
H	-0.704046	-4.626725	-0.082569
H	2.325142	1.031949	-2.502635
H	5.045938	1.379425	1.620375
H	-1.471335	-0.840516	1.066828
H	4.222003	2.583000	-2.401146
H	5.587533	2.761892	-0.339378
H	-3.495341	0.432471	-1.786058
H	-2.261061	0.838511	2.302685
H	-4.934308	2.392527	-1.525804
H	-3.713834	2.792212	2.550800
H	-5.067602	3.594520	0.631393
H	0.046668	-2.658679	-1.393335

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	1.411970
O1	C7	1.357618
O2	C11	1.210937
N3	C17	1.399221
N3	H31	1.008029
N3	C11	1.354917
C4	H39	1.095726
C4	C12	1.519153
C4	C11	1.534244
C5	C13	1.412430
C5	C6	1.415646
C5	C8	1.415646
C6	C14	1.411101
C6	C9	1.414467
C7	C8	1.369245
C7	C10	1.414889
C8	H23	1.082551
C9	H24	1.083081
C9	C10	1.361724
C10	H25	1.082279
C12	H28	1.089145
C12	H27	1.090180
C12	H26	1.088466
C13	C15	1.367495
C13	H29	1.083085
C14	C16	1.367393
C14	H30	1.083379
C15	C16	1.407929
C15	H32	1.081954
C16	H33	1.081744
C17	C18	1.393824
C17	C19	1.395406
C18	C20	1.387193
C18	H34	1.077369
C19	H35	1.084393
C19	C21	1.382480
C20	C22	1.385544
C20	H36	1.082145
C21	H37	1.081906
C21	C22	1.386871
C22	H38	1.081438

Total SCF energy

	Value	Units
Total Energy	-939.55646454	Eh
Nuclear Repulsion	1665.68917785	Eh
Electronic Energy	-2605.24564239	Eh
One Electron Energy	-4582.34336496	Eh
Two Electron Energy	1977.09772257	Eh
Potential Energy	-1875.01811676	Eh
Kinetic Energy	935.46165221	Eh
Virial Ratio	2.00437732
Dispersion correction	-0.016783660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93350	2.28008	0.34658
y	-0.91543	0.85570	-0.05974
z	1.22324	-0.31154	0.91170
μ [Debye]			2.48380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55646454	Eh
Final Single Point Energy	-939.5732482
Nuclear Repulsion	1665.68917785	Eh
Dispersion correction	-0.016783660	Eh

Report data

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