naptalam_CONF13_gas

Title:	naptalam_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357631
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_CONF13_gas
O	1.505445	-1.187615	1.411378
O	1.275658	-2.039945	-1.494738
O	3.239654	-2.391815	-2.490048
N	-0.073183	0.091586	0.352929
C	-2.430443	0.520684	0.678496
C	-1.269907	-0.258078	0.986118
C	-3.668135	0.161037	1.274641
C	-1.362669	-1.305285	1.871500
C	-2.415373	1.641232	-0.186073
C	-3.725789	-0.923634	2.175750
C	-4.828503	0.904576	0.962814
C	2.219858	0.297667	-0.286429
C	-2.594881	-1.626776	2.466197
C	1.186039	-0.379225	0.575780
C	-3.555273	2.342386	-0.467291
C	2.888089	-0.346032	-1.330328
C	-4.781934	1.967212	0.107177
C	2.605842	1.581092	0.080210
C	3.942775	0.296906	-1.970405
C	3.649779	2.219383	-0.571125
C	4.323227	1.573493	-1.595699
C	2.518968	-1.697544	-1.827859
H	-0.491647	-1.889708	2.115566
H	-1.494105	1.992996	-0.632574
H	-4.673529	-1.182813	2.630280
H	-5.765663	0.613807	1.421381
H	-2.632722	-2.456193	3.159769
H	-3.509693	3.195921	-1.130335
H	-5.679522	2.525682	-0.121756
H	2.100534	2.077115	0.899466
H	4.461028	-0.213261	-2.770833
H	3.941841	3.216590	-0.269813
H	5.143962	2.062467	-2.102523
H	1.105969	-2.941093	-1.799541
H	-0.155740	0.689576	-0.450395

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	1.205711
O2	C22	1.331926
O2	H34	0.966316
O3	C22	1.199956
N4	H35	1.004857
N4	C14	1.362705
N4	C6	1.398335
C5	C9	1.415392
C5	C6	1.431064
C5	C7	1.420076
C6	C8	1.374463
C7	C10	1.411323
C7	C11	1.412990
C8	H23	1.076939
C8	C13	1.405478
C9	H24	1.082514
C9	C15	1.367506
C10	H25	1.082581
C10	C13	1.362982
C11	C17	1.365093
C11	H26	1.083097
C12	C18	1.389456
C12	C16	1.396641
C12	C14	1.506774
C13	H27	1.081853
C15	H28	1.081770
C15	C17	1.405513
C16	C22	1.486732
C16	C19	1.391197
C17	H29	1.081648
C18	H30	1.082846
C18	C20	1.386166
C19	C21	1.383771
C19	H31	1.081453
C20	C21	1.385806
C20	H32	1.081902
C21	H33	1.081468

Total SCF energy

	Value	Units
Total Energy	-974.28890687	Eh
Nuclear Repulsion	1646.37198585	Eh
Electronic Energy	-2620.66089272	Eh
One Electron Energy	-4593.50086961	Eh
Two Electron Energy	1972.83997689	Eh
Potential Energy	-1944.55885577	Eh
Kinetic Energy	970.26994889	Eh
Virial Ratio	2.00414210
Dispersion correction	-0.015349819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08481	6.26551	-0.81930
y	7.01373	-5.71676	1.29697
z	0.85048	-1.34876	-0.49827
μ [Debye]			4.09983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28890687	Eh
Final Single Point Energy	-974.30425669
Nuclear Repulsion	1646.37198585	Eh
Dispersion correction	-0.015349819	Eh

Report data

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