naptalam_CONF17_octanol

Title:	naptalam_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357615
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_CONF17_octanol
O	-0.020260	-0.670143	-1.229786
O	1.466922	1.812075	-1.799088
O	3.004491	1.227472	-3.308763
N	0.120307	0.356372	0.788018
C	-2.275333	-0.167597	1.023089
C	-1.229962	0.777753	0.848844
C	-3.612284	0.311489	1.069199
C	-1.505952	2.116362	0.760207
C	-2.044047	-1.555832	1.167216
C	-3.863052	1.699276	0.972168
C	-4.670446	-0.613912	1.227039
C	2.127675	-0.445917	-0.242543
C	-2.830759	2.583305	0.832362
C	0.641382	-0.259780	-0.295418
C	-3.089910	-2.423265	1.324866
C	2.967920	0.117456	-1.208116
C	-4.417581	-1.951379	1.347691
C	2.662708	-1.285849	0.724881
C	4.323532	-0.191843	-1.204265
C	4.020171	-1.575781	0.731246
C	4.849768	-1.033813	-0.237283
C	2.487974	1.086434	-2.228060
H	-0.693717	2.820234	0.627077
H	-1.032183	-1.937473	1.169127
H	-4.886359	2.051652	1.015587
H	-5.687493	-0.241891	1.254113
H	-3.023535	3.645601	0.761991
H	-2.897563	-3.482450	1.437003
H	-5.234071	-2.651299	1.468650
H	2.015560	-1.732045	1.469581
H	4.977099	0.245096	-1.947722
H	4.425119	-2.231352	1.490936
H	5.907813	-1.259010	-0.239223
H	1.153815	2.407250	-2.498782
H	0.765556	0.792420	1.431660

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	1.216228
O2	H34	0.970485
O2	C22	1.324054
O3	C22	1.206068
N4	H35	1.010326
N4	C14	1.350924
N4	C6	1.415799
C5	C6	1.420158
C5	C7	1.420946
C5	C9	1.414730
C6	C8	1.369635
C7	C10	1.413596
C7	C11	1.414563
C8	H23	1.082998
C8	C13	1.406540
C9	C15	1.367890
C9	H24	1.081445
C10	H25	1.083149
C10	C13	1.366266
C11	H26	1.083290
C11	C17	1.366498
C12	C18	1.388400
C12	C14	1.498836
C12	C16	1.398475
C13	H27	1.081937
C15	C17	1.409222
C15	H28	1.082333
C16	C19	1.390455
C16	C22	1.486456
C17	H29	1.082208
C18	C20	1.388095
C18	H30	1.082806
C19	H31	1.082032
C19	C21	1.385962
C20	H32	1.082074
C20	C21	1.385644
C21	H33	1.081747

Solvation input


CPCM Dielectric	-0.04250145Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-974.31830489	Eh
Nuclear Repulsion	1661.71813699	Eh
Electronic Energy	-2636.03644188	Eh
One Electron Energy	-4625.57780694	Eh
Two Electron Energy	1989.54136506	Eh
Potential Energy	-1944.53581522	Eh
Kinetic Energy	970.21751033	Eh
Virial Ratio	2.00422668
Dispersion correction	-0.016280872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01339	4.35733	0.34394
y	-1.75548	2.52540	0.76992
z	7.03476	-4.45707	2.57769
μ [Debye]			6.89364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31830489	Eh
Final Single Point Energy	-974.33458577
CPCM Dielectric	-0.04250145	Eh
Nuclear Repulsion	1661.71813699	Eh
Dispersion correction	-0.016280872	Eh

Report data

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