naptalam_CONF37_water

Title:	naptalam_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357593
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H13NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
naptalam_CONF37_water
O	-1.419324	1.436878	-1.146773
O	-3.163862	2.473623	2.496973
O	-1.140968	1.957897	1.707946
N	0.010547	-0.232594	-0.512979
C	2.407327	-0.536165	-0.690326
C	1.212114	0.111274	-1.144586
C	3.635357	-0.216114	-1.331509
C	1.276521	1.023562	-2.171290
C	2.437742	-1.482992	0.363502
C	3.663058	0.736681	-2.374835
C	4.825621	-0.856110	-0.914865
C	-2.230576	-0.247149	0.307469
C	2.506890	1.337243	-2.777196
C	-1.172334	0.422097	-0.518468
C	3.606702	-2.087349	0.741312
C	-2.864924	0.403400	1.372039
C	4.816405	-1.776905	0.094535
C	-2.673131	-1.502854	-0.088389
C	-3.938321	-0.212293	2.007349
C	-3.737124	-2.113500	0.560668
C	-4.372172	-1.466256	1.607920
C	-2.426700	1.718668	1.906902
H	0.032516	-1.051331	0.074758
H	0.387156	1.506236	-2.539562
H	1.543946	-1.754432	0.909335
H	4.608471	0.974574	-2.845815
H	5.750808	-0.601488	-1.417239
H	2.518515	2.063507	-3.579064
H	3.596843	-2.808184	1.547949
H	5.733065	-2.262698	0.401232
H	-2.198332	-2.003986	-0.922107
H	-4.425866	0.281429	2.837038
H	-4.070040	-3.091452	0.240272
H	-5.202040	-1.935252	2.118491
H	-0.899825	2.833709	2.050291

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	C14	1.218832
O2	C22	1.208945
O3	C22	1.322846
O3	H35	0.970771
N4	H23	1.008091
N4	C14	1.351983
N4	C6	1.400334
C5	C7	1.421832
C5	C6	1.433200
C5	C9	1.417025
C6	C8	1.374969
C7	C10	1.413193
C7	C11	1.414184
C8	H24	1.076833
C8	C13	1.406885
C9	H25	1.081889
C9	C15	1.369107
C10	H26	1.082692
C10	C13	1.363559
C11	H27	1.083136
C11	C17	1.366322
C12	C18	1.389012
C12	C14	1.499979
C12	C16	1.399614
C13	H28	1.081937
C15	H29	1.081833
C15	C17	1.406441
C16	C19	1.390999
C16	C22	1.485950
C17	H30	1.081815
C18	H31	1.082429
C18	C20	1.387892
C19	H32	1.081594
C19	C21	1.385710
C20	C21	1.385261
C20	H33	1.081608
C21	H34	1.081351

Solvation input


CPCM Dielectric	-0.04682988Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-974.31244103	Eh
Nuclear Repulsion	1645.34459985	Eh
Electronic Energy	-2619.65704088	Eh
One Electron Energy	-4592.22458421	Eh
Two Electron Energy	1972.56754333	Eh
Potential Energy	-1944.50197641	Eh
Kinetic Energy	970.18953539	Eh
Virial Ratio	2.00424959
Dispersion correction	-0.015175357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84528	-5.52534	1.31994
y	-7.35035	4.69987	-2.65048
z	-1.17972	1.73350	0.55377
μ [Debye]			7.65665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31244103	Eh
Final Single Point Energy	-974.32761638
CPCM Dielectric	-0.04682988	Eh
Nuclear Repulsion	1645.34459985	Eh
Dispersion correction	-0.015175357	Eh

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