Nuarimol_0b

Title:	Nuarimol_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285208
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H13ClFN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
Nuarimol_0b
O	-0.508069	-0.093287	2.021354
C	-0.376879	-0.132647	0.611921
C	1.091954	-0.198754	0.177530
C	2.004669	-0.873376	0.983142
C	3.328821	-0.996872	0.602226
C	3.727888	-0.443656	-0.600754
F	5.001077	-0.558214	-0.973336
C	2.845528	0.227096	-1.424615
C	1.523759	0.346693	-1.026311
C	-1.034469	-1.465157	0.255668
C	-0.768392	-2.174507	-0.915283
N	-1.327574	-3.348996	-1.209134
C	-2.148687	-3.867038	-0.339756
N	-2.440120	-3.250808	0.816307
C	-1.906777	-2.059441	1.135757
C	-1.122611	1.043932	-0.035108
C	-2.138228	0.859838	-0.968020
C	-2.799407	1.927390	-1.556194
C	-2.455988	3.221209	-1.213124
C	-1.452858	3.438784	-0.283321
C	-0.797807	2.364641	0.291910
Cl	0.456463	2.737033	1.438457
H	-0.112404	0.723787	2.342224
H	1.681818	-1.291819	1.927594
H	4.052008	-1.507675	1.222902
H	3.197297	0.655078	-2.353072
H	0.833886	0.888798	-1.661162
H	-0.068601	-1.782666	-1.645210
H	-2.620208	-4.823484	-0.528970
H	-2.173920	-1.617637	2.084619
H	-2.434529	-0.138060	-1.260614
H	-3.580867	1.741122	-2.280362
H	-2.963077	4.064323	-1.662411
H	-1.169982	4.443064	0.000501
H	-3.074489	-3.698448	1.465088

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.416073
O1	H23	0.962870
C2	C16	1.535936
C2	C3	1.533146
C2	C10	1.528046
C3	C4	1.391824
C3	C9	1.390396
C4	C5	1.383375
C4	H24	1.082274
C5	C6	1.382918
C5	H25	1.081276
C6	C8	1.381019
C6	F7	1.331522
C8	C9	1.385649
C8	H26	1.081176
C9	H27	1.082977
C10	C11	1.394669
C10	C15	1.374282
C11	N12	1.333588
C11	H28	1.084454
N12	C13	1.303231
C13	N14	1.342071
C13	H29	1.083016
N14	C15	1.343822
N14	H35	1.011792
C15	H30	1.080229
C16	C21	1.398825
C16	C17	1.391292
C17	C18	1.386641
C17	H31	1.081298
C18	C19	1.381883
C18	H32	1.081571
C19	C20	1.384970
C19	H33	1.081591
C20	C21	1.383389
C20	H34	1.081273
C21	Cl22	1.739666

Total SCF energy

	Value	Units
Total Energy	-1400.23834511	Eh
Nuclear Repulsion	1901.93030481	Eh
Electronic Energy	-3302.16864992	Eh
One Electron Energy	-5674.26811581	Eh
Two Electron Energy	2372.09946589	Eh
Potential Energy	-2795.16219510	Eh
Kinetic Energy	1394.92384999	Eh
Virial Ratio	2.00380988
Dispersion correction	-0.019538164	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.56486	9.89628	-3.66858
y	-5.54308	2.45028	-3.09279
z	-3.37113	3.92376	0.55262
μ [Debye]			12.27696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.23834511	Eh
Final Single Point Energy	-1400.26094883
Nuclear Repulsion	1901.93030481	Eh
Zero point vibrational energy	0.27043157	Eh
Dispersion correction	-0.019538164	Eh


Total enthalpy	-1399.97201974	Eh
Final Gibbs free energy	-1400.0342972	Eh

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