Nuarimol_0d

Title:	Nuarimol_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285206
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_0d
O	0.222563	0.294589	2.312655
C	0.160291	0.094111	0.907293
C	-1.302073	-0.060258	0.502264
C	-2.188383	0.975628	0.805607
C	-3.538492	0.865644	0.530657
C	-4.001183	-0.305811	-0.043339
F	-5.298893	-0.421056	-0.311467
C	-3.157328	-1.358624	-0.333997
C	-1.806314	-1.228811	-0.055010
C	0.808446	1.374558	0.374261
C	1.993327	1.834363	0.951119
N	2.638138	2.927756	0.542583
C	2.126660	3.595718	-0.452004
N	0.986409	3.218379	-1.051332
C	0.312138	2.121980	-0.662561
C	1.062938	-1.084776	0.492259
C	1.641067	-1.865636	1.489245
C	2.476601	-2.929110	1.191962
C	2.765950	-3.233353	-0.126226
C	2.213120	-2.471202	-1.140039
C	1.373208	-1.413985	-0.830389
Cl	0.712884	-0.540723	-2.187593
H	-0.466972	-0.223932	2.731728
H	-1.826123	1.874355	1.292094
H	-4.233952	1.659332	0.766203
H	-3.558794	-2.264062	-0.767366
H	-1.148132	-2.058607	-0.272976
H	2.436772	1.294213	1.779195
H	2.614618	4.487131	-0.826431
H	-0.599563	1.885108	-1.191237
H	1.437434	-1.625215	2.522074
H	2.901944	-3.515240	1.995317
H	3.419238	-4.059701	-0.371903
H	2.423657	-2.692655	-2.177168
H	0.630158	3.770749	-1.819859

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	1.420954
O1	H23	0.959137
C2	C16	1.541687
C2	C10	1.530938
C2	C3	1.525250
C3	C4	1.396647
C3	C9	1.389363
C4	C5	1.382204
C4	H24	1.084256
C5	C6	1.384146
C5	H25	1.081243
C6	C8	1.380213
C6	F7	1.330122
C8	C9	1.385613
C8	H26	1.081111
C9	H27	1.081330
C10	C11	1.395754
C10	C15	1.371117
C11	N12	1.333488
C11	H28	1.083566
N12	C13	1.302684
C13	N14	1.342293
C13	H29	1.083012
N14	C15	1.344572
N14	H35	1.011267
C15	H30	1.080188
C16	C21	1.397871
C16	C17	1.392105
C17	C18	1.384728
C17	H31	1.079817
C18	C19	1.383440
C18	H32	1.081593
C19	C20	1.383587
C19	H33	1.081662
C20	C21	1.385295
C20	H34	1.081205
C21	Cl22	1.743737

Total SCF energy

	Value	Units
Total Energy	-1400.23786203	Eh
Nuclear Repulsion	1915.32865608	Eh
Electronic Energy	-3315.56651811	Eh
One Electron Energy	-5700.79403648	Eh
Two Electron Energy	2385.22751838	Eh
Potential Energy	-2795.16190957	Eh
Kinetic Energy	1394.92404755	Eh
Virial Ratio	2.00380939
Dispersion correction	-0.019983165	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.93720	-6.50779	1.42940
y	-0.25585	2.92875	2.67290
z	6.89948	-7.52179	-0.62231
μ [Debye]			7.86515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.23786203	Eh
Final Single Point Energy	-1400.26087238
Nuclear Repulsion	1915.32865608	Eh
Zero point vibrational energy	0.27036852	Eh
Dispersion correction	-0.019983165	Eh


Total enthalpy	-1399.97189482	Eh
Final Gibbs free energy	-1400.03423951	Eh

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