naproanilide_CONF41_gas

Title:	naproanilide_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379328
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_CONF41_gas
O	0.076599	-0.464677	0.244207
O	-2.677150	-1.157332	-1.843013
N	-2.449936	0.025486	0.098355
C	-0.510144	-1.064428	-0.894846
C	3.673571	-0.215423	-0.543725
C	4.131994	0.347128	0.671678
C	1.409782	-0.240331	0.296657
C	2.298631	-0.504990	-0.710724
C	3.184771	0.604755	1.689777
C	1.864811	0.320146	1.513993
C	-2.004873	-0.731031	-0.930637
C	-0.318543	-2.574194	-0.897662
C	4.612498	-0.478437	-1.565671
C	5.505923	0.627402	0.829414
C	5.938596	-0.196609	-1.386602
C	6.393193	0.361307	-0.176556
C	-3.748796	0.464271	0.375440
C	-4.855065	0.192745	-0.428098
C	-3.921396	1.214019	1.539755
C	-6.102459	0.668124	-0.051108
C	-5.171573	1.680647	1.901311
C	-6.275234	1.409173	1.106606
H	1.985672	-0.939811	-1.650823
H	3.520480	1.034207	2.625729
H	1.148198	0.517754	2.300703
H	-0.780863	-3.023217	-0.018519
H	0.737773	-2.840339	-0.896133
H	-0.778103	-3.005537	-1.784030
H	4.267949	-0.908192	-2.498421
H	5.850042	1.057737	1.762194
H	-1.745851	0.300197	0.764687
H	6.645648	-0.403426	-2.179042
H	7.444926	0.578283	-0.046931
H	-4.748716	-0.381120	-1.333593
H	-3.067823	1.431947	2.172089
H	-6.953630	0.448459	-0.682204
H	-5.280154	2.258984	2.809296
H	-7.255337	1.770428	1.386564
H	-0.090283	-0.628008	-1.809385

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	1.352945
O1	C4	1.414712
O2	C11	1.210834
N3	H31	1.007571
N3	C11	1.352488
N3	C17	1.398694
C4	H39	1.096872
C4	C12	1.521878
C4	C11	1.531878
C5	C8	1.414990
C5	C13	1.412492
C5	C6	1.415563
C6	C14	1.411069
C6	C9	1.414259
C7	C8	1.369275
C7	C10	1.415307
C8	H23	1.082035
C9	C10	1.361689
C9	H24	1.083114
C10	H25	1.082357
C12	H26	1.090071
C12	H28	1.087612
C12	H27	1.089330
C13	C15	1.367490
C13	H29	1.083248
C14	C16	1.367490
C14	H30	1.083367
C15	C16	1.407885
C15	H32	1.081969
C16	H33	1.081676
C17	C19	1.395544
C17	C18	1.393998
C18	H34	1.077289
C18	C20	1.387119
C19	H35	1.084401
C19	C21	1.382536
C20	C22	1.385390
C20	H36	1.082140
C21	H37	1.081989
C21	C22	1.386839
C22	H38	1.081427

Total SCF energy

	Value	Units
Total Energy	-939.55524861	Eh
Nuclear Repulsion	1604.22474322	Eh
Electronic Energy	-2543.77999183	Eh
One Electron Energy	-4459.24695358	Eh
Two Electron Energy	1915.46696174	Eh
Potential Energy	-1875.01996468	Eh
Kinetic Energy	935.46471607	Eh
Virial Ratio	2.00437273
Dispersion correction	-0.015719680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88450	-0.08350	0.80100
y	-2.27308	2.52773	0.25465
z	0.57754	0.15107	0.72861
μ [Debye]			2.82737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55524861	Eh
Final Single Point Energy	-939.57096829
Nuclear Repulsion	1604.22474322	Eh
Dispersion correction	-0.015719680	Eh

Report data

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