naptalam_CONF26_gas

Title:	naptalam_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357628
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_CONF26_gas
O	-1.368441	2.674111	0.400531
O	-4.721908	0.821857	-0.772726
O	-2.727988	1.171904	-1.710951
N	0.431251	1.495652	-0.270448
C	2.397491	0.059742	-0.227695
C	1.083468	0.325392	-0.703328
C	3.067647	-1.101698	-0.691893
C	0.476547	-0.537596	-1.576917
C	3.057407	0.900520	0.697517
C	2.402834	-1.979972	-1.576390
C	4.382260	-1.360179	-0.242976
C	-1.479278	0.333060	0.700983
C	1.133190	-1.707801	-1.997414
C	-0.830607	1.604476	0.239161
C	4.328751	0.619659	1.116133
C	-2.777903	-0.006256	0.318372
C	5.003277	-0.518252	0.635765
C	-0.837665	-0.422049	1.674677
C	-3.417711	-1.080392	0.926289
C	-1.475748	-1.500288	2.265581
C	-2.768888	-1.829949	1.892273
C	-3.527870	0.714171	-0.744361
H	0.878764	2.380999	-0.460809
H	-0.513137	-0.313178	-1.950462
H	2.547752	1.770186	1.090576
H	2.914859	-2.871839	-1.915560
H	4.892467	-2.243321	-0.607646
H	0.627223	-2.381029	-2.676045
H	4.818188	1.273258	1.825761
H	6.010514	-0.727269	0.970500
H	0.164623	-0.157660	1.986842
H	-4.428074	-1.329194	0.631131
H	-0.963094	-2.077684	3.023198
H	-3.273987	-2.667663	2.353658
H	-3.259167	1.684112	-2.335005

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	1.208067
O2	C22	1.199220
O3	H35	0.966412
O3	C22	1.335525
N4	H23	1.010121
N4	C6	1.407935
N4	C14	1.365221
C5	C9	1.413653
C5	C6	1.422481
C5	C7	1.418990
C6	C8	1.369766
C7	C11	1.412992
C7	C10	1.412684
C8	C13	1.406193
C8	H24	1.081376
C9	C15	1.367640
C9	H25	1.081925
C10	H26	1.082882
C10	C13	1.365040
C11	H27	1.083160
C11	C17	1.366268
C12	C14	1.500184
C12	C16	1.395691
C12	C18	1.389222
C13	H28	1.081563
C15	H29	1.081810
C15	C17	1.407331
C16	C22	1.486898
C16	C19	1.390211
C17	H30	1.081786
C18	H31	1.082557
C18	C20	1.385250
C19	C21	1.384172
C19	H32	1.081598
C20	C21	1.385730
C20	H33	1.081750
C21	H34	1.081557

Total SCF energy

	Value	Units
Total Energy	-974.28725311	Eh
Nuclear Repulsion	1697.12686973	Eh
Electronic Energy	-2671.41412284	Eh
One Electron Energy	-4695.14934281	Eh
Two Electron Energy	2023.73521998	Eh
Potential Energy	-1944.55713752	Eh
Kinetic Energy	970.26988441	Eh
Virial Ratio	2.00414047
Dispersion correction	-0.017689772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72159	-8.09621	1.62538
y	-7.02442	5.78731	-1.23711
z	1.89620	-2.12676	-0.23056
μ [Debye]			5.22491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28725311	Eh
Final Single Point Energy	-974.30494288
Nuclear Repulsion	1697.12686973	Eh
Dispersion correction	-0.017689772	Eh

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