naptalam_CONF5_gas

Title:	naptalam_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357621
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_CONF5_gas
O	1.483546	-2.636080	-0.359256
O	4.719461	-0.571223	0.748779
O	2.793172	-0.969416	1.798811
N	-0.378712	-1.539285	0.288167
C	-2.380856	-0.152921	0.238213
C	-1.064181	-0.387416	0.721792
C	-3.080428	0.992372	0.698547
C	-0.481752	0.485635	1.602018
C	-3.014769	-1.009193	-0.690778
C	-2.442166	1.882529	1.590747
C	-4.396675	1.222114	0.238679
C	1.468420	-0.304389	-0.713651
C	-1.169644	1.638561	2.021163
C	0.886864	-1.595998	-0.216548
C	-4.288781	-0.756786	-1.119297
C	2.740879	0.107739	-0.317658
C	-4.991173	0.367329	-0.645979
C	0.811118	0.384657	-1.722692
C	3.342257	1.193889	-0.942417
C	1.410496	1.474152	-2.335391
C	2.676939	1.878426	-1.946818
C	3.391512	-0.545557	0.846401
H	0.509607	0.276653	1.981740
H	-2.481985	-1.868564	-1.075720
H	-2.977435	2.761044	1.928986
H	-4.929890	2.093288	0.599235
H	-0.685462	2.320596	2.707026
H	-4.759235	-1.421718	-1.831200
H	-5.999690	0.554592	-0.989556
H	-0.172155	0.063352	-2.041746
H	4.327397	1.517587	-0.636089
H	0.887156	2.003416	-3.120310
H	3.148595	2.726953	-2.423469
H	5.072900	-0.977666	1.551174
H	-0.775135	-2.439093	0.520201

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	1.207545
O2	C22	1.331780
O2	H34	0.966412
O3	C22	1.201978
N4	C14	1.363685
N4	C6	1.408794
N4	H35	1.010270
C5	C6	1.422136
C5	C9	1.413532
C5	C7	1.418804
C6	C8	1.369759
C7	C10	1.412720
C7	C11	1.413070
C8	C13	1.406455
C8	H23	1.081968
C9	H24	1.081923
C9	C15	1.367642
C10	C13	1.365317
C10	H25	1.082916
C11	H26	1.083173
C11	C17	1.366274
C12	C16	1.394924
C12	C14	1.501190
C12	C18	1.387442
C13	H27	1.081671
C15	C17	1.407487
C15	H28	1.081789
C16	C19	1.389857
C16	C22	1.484976
C17	H29	1.081767
C18	C20	1.386237
C18	H30	1.082524
C19	H31	1.081258
C19	C21	1.385662
C20	C21	1.385029
C20	H32	1.081713
C21	H33	1.081505

Total SCF energy

	Value	Units
Total Energy	-974.28822260	Eh
Nuclear Repulsion	1697.56424999	Eh
Electronic Energy	-2671.85247259	Eh
One Electron Energy	-4696.39897701	Eh
Two Electron Energy	2024.54650443	Eh
Potential Energy	-1944.55972936	Eh
Kinetic Energy	970.27150676	Eh
Virial Ratio	2.00413979
Dispersion correction	-0.017634789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26826	7.74127	-0.52699
y	6.99130	-5.59498	1.39632
z	-2.78232	2.56283	-0.21949
μ [Debye]			3.83434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.2882226	Eh
Final Single Point Energy	-974.30585739
Nuclear Repulsion	1697.56424999	Eh
Dispersion correction	-0.017634789	Eh

Report data

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