naproanilide_CONF34_gas

Title:	naproanilide_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379333
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_gas
O	0.303053	-1.996185	0.676544
O	-2.460580	-1.801690	-1.531710
N	-1.973830	-0.576316	0.336412
C	-0.680694	-2.573347	-0.154537
C	3.200215	0.182989	0.535738
C	3.135571	0.682714	-0.789564
C	1.211589	-1.134592	0.146658
C	2.223895	-0.729325	0.978789
C	2.087075	0.240653	-1.620244
C	1.143269	-0.644073	-1.176236
C	-1.797546	-1.595060	-0.539639
C	-1.273330	-3.753660	0.597621
C	4.250975	0.621566	1.376137
C	4.113452	1.602497	-1.231278
C	5.181559	1.511585	0.921589
C	5.113958	2.010001	-0.396198
C	-2.899633	0.472825	0.297938
C	-2.810779	1.427781	1.311699
C	-3.884015	0.608450	-0.679855
C	-3.686980	2.496442	1.354014
C	-4.753334	1.687972	-0.624388
C	-4.667262	2.635315	0.382728
H	2.270995	-1.116930	1.989292
H	2.023327	0.616216	-2.633924
H	0.355299	-0.943379	-1.853639
H	-0.501328	-4.490403	0.815583
H	-2.040956	-4.230397	-0.008933
H	-1.725816	-3.439761	1.538363
H	4.307093	0.241720	2.388841
H	4.056015	1.982499	-2.244058
H	-1.324684	-0.545129	1.107238
H	5.979315	1.839194	1.575091
H	5.858352	2.714962	-0.741135
H	-2.044885	1.336055	2.073812
H	-3.973677	-0.112843	-1.474864
H	-3.598350	3.224115	2.149677
H	-5.511565	1.783829	-1.390430
H	-5.352756	3.471248	0.410667
H	-0.240979	-2.933343	-1.091399

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	1.359617
O1	C4	1.411230
O2	C11	1.210997
N3	C17	1.399746
N3	H31	1.008234
N3	C11	1.355131
C4	C11	1.533854
C4	C12	1.519901
C4	H39	1.095745
C5	C8	1.407768
C5	C13	1.415174
C5	C6	1.417861
C6	C14	1.413281
C6	C9	1.408826
C7	C8	1.371658
C7	C10	1.412560
C8	H23	1.083315
C9	C10	1.367718
C9	H24	1.082894
C10	H25	1.081367
C12	H26	1.089167
C12	H27	1.088318
C12	H28	1.090079
C13	H29	1.083052
C13	C15	1.365553
C14	H30	1.083247
C14	C16	1.365441
C15	H32	1.082038
C15	C16	1.410514
C16	H33	1.081700
C17	C19	1.394088
C17	C18	1.395546
C18	H34	1.084354
C18	C20	1.382590
C19	C21	1.387141
C19	H35	1.077192
C20	H36	1.081870
C20	C22	1.386952
C21	C22	1.385334
C21	H37	1.082092
C22	H38	1.081419

Total SCF energy

	Value	Units
Total Energy	-939.55443884	Eh
Nuclear Repulsion	1652.73614112	Eh
Electronic Energy	-2592.29057996	Eh
One Electron Energy	-4556.38380911	Eh
Two Electron Energy	1964.09322915	Eh
Potential Energy	-1875.01748771	Eh
Kinetic Energy	935.46304887	Eh
Virial Ratio	2.00437365
Dispersion correction	-0.016634999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35709	1.84636	0.48927
y	-0.60416	0.81456	0.21040
z	2.33045	-1.64650	0.68395
μ [Debye]			2.20339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55443884	Eh
Final Single Point Energy	-939.57107384
Nuclear Repulsion	1652.73614112	Eh
Dispersion correction	-0.016634999	Eh

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