nuarimol_CONF17_gas

Title:	nuarimol_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212701
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF17_gas
Cl	-2.511562	1.520388	1.598209
F	5.011311	-1.479085	-1.660089
O	0.413191	0.530148	1.912093
N	-2.690851	-2.199694	-0.396142
N	-1.627002	-3.032285	1.541231
C	0.111774	0.163010	0.588123
C	1.433283	-0.315013	-0.007860
C	-0.437525	1.372101	-0.188332
C	-0.881975	-0.990431	0.569841
C	2.636418	0.201340	0.465270
C	1.471406	-1.232207	-1.052448
C	-1.595839	2.043019	0.211642
C	0.207791	1.872326	-1.315846
C	-1.868051	-1.160272	-0.390140
C	-0.808265	-1.993451	1.530228
C	3.846269	-0.188263	-0.087147
C	2.672606	-1.627258	-1.620659
C	-2.087635	3.143668	-0.469496
C	-0.269145	2.973180	-2.010699
C	3.847243	-1.099204	-1.124750
C	-1.419995	3.612871	-1.588082
C	-2.530039	-3.081846	0.573944
H	2.638222	0.917957	1.273269
H	0.556722	-1.657632	-1.442585
H	1.109479	1.390650	-1.664503
H	-0.392370	0.824130	2.350347
H	-2.005599	-0.435459	-1.186732
H	-0.061497	-1.953279	2.315572
H	4.779607	0.209776	0.287608
H	2.693963	-2.343390	-2.430777
H	-2.988598	3.629537	-0.121795
H	0.265725	3.326850	-2.881480
H	-1.802853	4.472925	-2.120365
H	-3.202590	-3.932230	0.577940

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.741913
F2	C20	1.336395
O3	C6	1.406606
O3	H26	0.963027
N4	C14	1.325682
N4	C22	1.321030
N5	C22	1.324227
N5	C15	1.322735
C6	C8	1.538347
C6	C7	1.526462
C6	C9	1.522596
C7	C10	1.392123
C7	C11	1.390634
C8	C12	1.397069
C8	C13	1.392101
C9	C15	1.390621
C9	C14	1.386635
C10	C16	1.385891
C10	H23	1.080003
C11	C17	1.386294
C11	H24	1.081591
C12	C18	1.384645
C13	C19	1.386423
C13	H25	1.080099
C14	H27	1.085740
C15	H28	1.084454
C16	C20	1.380737
C16	H29	1.081664
C17	C20	1.380050
C17	H30	1.081477
C18	C21	1.384604
C18	H31	1.081064
C19	C21	1.382847
C19	H32	1.081401
C21	H33	1.081480
C22	H34	1.084202

Total SCF energy

	Value	Units
Total Energy	-1399.86910707	Eh
Nuclear Repulsion	1895.79888197	Eh
Electronic Energy	-3295.66798903	Eh
One Electron Energy	-5682.13440462	Eh
Two Electron Energy	2386.46641558	Eh
Potential Energy	-2795.27238196	Eh
Kinetic Energy	1395.40327489	Eh
Virial Ratio	2.00320039
Dispersion correction	-0.019253741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03361	-0.08225	-0.04865
y	3.20140	-1.86211	1.33929
z	-5.17831	4.66060	-0.51770
μ [Debye]			3.65177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.86910707	Eh
Final Single Point Energy	-1399.88836081
Nuclear Repulsion	1895.79888197	Eh
Dispersion correction	-0.019253741	Eh

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