naptalam_CONF32_water

Title:	naptalam_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357596
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_CONF32_water
O	-1.536124	1.436064	-1.254132
O	-1.070190	1.884540	1.642799
O	-2.802793	1.939802	3.043433
N	-0.037780	-0.153942	-0.566660
C	2.364349	-0.424619	-0.726484
C	1.170369	0.248595	-1.146751
C	3.602347	-0.030853	-1.305250
C	1.245803	1.246705	-2.090607
C	2.386268	-1.463789	0.237154
C	3.639862	1.006559	-2.263807
C	4.793764	-0.684379	-0.912987
C	-2.289401	-0.264310	0.212579
C	2.483988	1.624276	-2.640445
C	-1.246345	0.450900	-0.598012
C	3.556344	-2.079025	0.592830
C	-2.773093	0.242465	1.423291
C	4.776977	-1.688297	0.013433
C	-2.849177	-1.412844	-0.328215
C	-3.821363	-0.410756	2.066904
C	-3.889694	-2.059290	0.324464
C	-4.377978	-1.555424	1.519394
C	-2.123296	1.430038	2.028500
H	-0.001113	-0.967496	0.026994
H	0.358796	1.753891	-2.429578
H	1.483352	-1.806337	0.725258
H	4.592202	1.296934	-2.689094
H	5.726486	-0.370281	-1.365273
H	2.502262	2.417290	-3.376348
H	3.539165	-2.872110	1.328475
H	5.695129	-2.181928	0.302726
H	-2.479242	-1.803277	-1.267633
H	-4.203333	-0.038895	3.007192
H	-4.317897	-2.955080	-0.104874
H	-5.189336	-2.054826	2.031004
H	-2.330633	2.704399	3.409531

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	1.218611
O2	C22	1.210111
O3	C22	1.323505
O3	H35	0.970346
N4	H23	1.007789
N4	C14	1.351831
N4	C6	1.399345
C5	C9	1.417375
C5	C7	1.422203
C5	C6	1.433677
C6	C8	1.375783
C7	C10	1.412962
C7	C11	1.414369
C8	H24	1.076532
C8	C13	1.406408
C9	H25	1.082055
C9	C15	1.368977
C10	H26	1.082653
C10	C13	1.363626
C11	H27	1.083139
C11	C17	1.366158
C12	C18	1.387421
C12	C14	1.502181
C12	C16	1.398786
C13	H28	1.082016
C15	H29	1.081875
C15	C17	1.406526
C16	C22	1.482850
C16	C19	1.392769
C17	H30	1.081834
C18	C20	1.388005
C18	H31	1.082495
C19	C21	1.385587
C19	H32	1.080890
C20	C21	1.385698
C20	H33	1.081725
C21	H34	1.081411

Solvation input


CPCM Dielectric	-0.04917966Eh
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	-974.31276651	Eh
Nuclear Repulsion	1648.03839308	Eh
Electronic Energy	-2622.35115958	Eh
One Electron Energy	-4598.54837699	Eh
Two Electron Energy	1976.19721740	Eh
Potential Energy	-1944.50296554	Eh
Kinetic Energy	970.19019903	Eh
Virial Ratio	2.00424924
Dispersion correction	-0.015168070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03814	-5.32254	-0.28440
y	-6.59078	4.25429	-2.33649
z	-0.47210	2.00627	1.53416
μ [Debye]			7.14138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31276651	Eh
Final Single Point Energy	-974.32793458
CPCM Dielectric	-0.04917966	Eh
Nuclear Repulsion	1648.03839308	Eh
Dispersion correction	-0.015168070	Eh

Report data

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