naproanilide_CONF36_gas

Title:	naproanilide_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379331
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_CONF36_gas
O	0.315099	-2.061193	0.657725
O	-2.446830	-1.800901	-1.541106
N	-1.941396	-0.600203	0.338352
C	-0.689653	-2.619878	-0.160269
C	3.134080	0.217772	0.537755
C	3.099081	0.669439	-0.805736
C	1.207772	-1.183480	0.127690
C	2.174960	-0.713174	0.979098
C	2.096736	0.161368	-1.655392
C	1.168900	-0.741284	-1.213190
C	-1.783136	-1.615295	-0.545575
C	-1.307696	-3.775321	0.609308
C	4.136694	0.724234	1.398511
C	4.058749	1.609362	-1.245417
C	5.050796	1.631874	0.945429
C	5.013476	2.081689	-0.391023
C	-2.837418	0.474416	0.301668
C	-2.692185	1.447881	1.291010
C	-3.847389	0.614795	-0.648910
C	-3.538621	2.540216	1.335983
C	-4.686538	1.717964	-0.591009
C	-4.544934	2.683827	0.392295
H	2.199039	-1.063147	2.004110
H	2.056799	0.498950	-2.683600
H	0.415974	-1.091424	-1.905861
H	-2.087291	-4.242501	0.010419
H	-1.751864	-3.438036	1.545982
H	-0.553028	-4.527037	0.836714
H	4.169156	0.381711	2.425531
H	4.024994	1.951723	-2.272637
H	-1.290275	-0.585565	1.107869
H	5.811700	2.011566	1.614577
H	5.744250	2.801360	-0.734688
H	-1.903841	1.353375	2.029624
H	-3.979518	-0.121120	-1.424571
H	-3.405729	3.283110	2.111231
H	-5.466194	1.817235	-1.334861
H	-5.207175	3.538234	0.422653
H	-0.268394	-3.002479	-1.096503

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	1.359479
O1	C4	1.410946
O2	C11	1.210794
N3	C17	1.399645
N3	H31	1.008132
N3	C11	1.355280
C4	C11	1.534064
C4	C12	1.519630
C4	H39	1.095617
C5	C8	1.407606
C5	C13	1.415146
C5	C6	1.417814
C6	C14	1.413413
C6	C9	1.408810
C7	C8	1.371691
C7	C10	1.412447
C8	H23	1.083379
C9	C10	1.367919
C9	H24	1.082944
C10	H25	1.081337
C12	H28	1.089181
C12	H26	1.088436
C12	H27	1.090140
C13	H29	1.083119
C13	C15	1.365531
C14	H30	1.083297
C14	C16	1.365498
C15	H32	1.082081
C15	C16	1.410613
C16	H33	1.081694
C17	C19	1.394040
C17	C18	1.395537
C18	H34	1.084421
C18	C20	1.382632
C19	C21	1.387265
C19	H35	1.077348
C20	H36	1.081925
C20	C22	1.387025
C21	C22	1.385579
C21	H37	1.082143
C22	H38	1.081432

Total SCF energy

	Value	Units
Total Energy	-939.55435411	Eh
Nuclear Repulsion	1656.89144617	Eh
Electronic Energy	-2596.44580027	Eh
One Electron Energy	-4564.69809162	Eh
Two Electron Energy	1968.25229134	Eh
Potential Energy	-1875.01602093	Eh
Kinetic Energy	935.46166682	Eh
Virial Ratio	2.00437505
Dispersion correction	-0.016721859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43150	1.91060	0.47910
y	-0.49769	0.69649	0.19880
z	2.41270	-1.72766	0.68504
μ [Debye]			2.18409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55435411	Eh
Final Single Point Energy	-939.57107596
Nuclear Repulsion	1656.89144617	Eh
Dispersion correction	-0.016721859	Eh

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