nuarimol_CONF2_gas

Title:	nuarimol_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435922
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF2_gas
Cl	-2.566245	1.361946	1.692365
F	5.054835	-1.374153	-1.571023
O	0.328078	0.291977	1.998174
N	-2.702481	-2.098943	-0.752461
N	-1.776618	-3.150992	1.149237
C	0.075426	0.082996	0.630362
C	1.416200	-0.344597	0.037959
C	-0.430382	1.379038	-0.026232
C	-0.934219	-1.040605	0.440087
C	2.600578	0.132874	0.593000
C	1.494633	-1.175096	-1.074051
C	-1.597842	2.016580	0.401069
C	0.258203	1.986602	-1.072338
C	-1.862090	-1.087083	-0.589866
C	-0.938971	-2.137196	1.294869
C	3.830217	-0.210736	0.055211
C	2.717009	-1.524260	-1.627854
C	-2.058137	3.186621	-0.178860
C	-0.186668	3.158523	-1.665043
C	3.871212	-1.037480	-1.050193
C	-1.348123	3.762252	-1.218891
C	-2.618728	-3.078932	0.130149
H	2.571255	0.783054	1.454809
H	0.596818	-1.569734	-1.529349
H	1.167671	1.533055	-1.438387
H	-0.485729	0.567034	2.433446
H	-1.935235	-0.280714	-1.313292
H	-0.241580	-2.197074	2.123213
H	4.748285	0.156598	0.493158
H	2.769861	-2.174637	-2.490180
H	-2.968395	3.642361	0.185168
H	0.380618	3.594969	-2.475664
H	-1.707218	4.675712	-1.673108
H	-3.306314	-3.908148	0.006765

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	1.741779
F2	C20	1.336254
O3	C6	1.406562
O3	H26	0.963016
N4	C22	1.321512
N4	C14	1.325351
N5	C15	1.323119
N5	C22	1.323965
C6	C7	1.526909
C6	C8	1.538403
C6	C9	1.522520
C7	C11	1.390125
C7	C10	1.392408
C8	C12	1.397143
C8	C13	1.391985
C9	C15	1.390391
C9	C14	1.387050
C10	H23	1.079958
C10	C16	1.385387
C11	C17	1.386657
C11	H24	1.081253
C12	C18	1.384625
C13	C19	1.386581
C13	H25	1.080198
C14	H27	1.085784
C15	H28	1.084478
C16	C20	1.380979
C16	H29	1.081472
C17	H30	1.081383
C17	C20	1.379432
C18	H31	1.081104
C18	C21	1.384607
C19	H32	1.081390
C19	C21	1.382938
C21	H33	1.081514
C22	H34	1.084250

Total SCF energy

	Value	Units
Total Energy	-1399.86915232	Eh
Nuclear Repulsion	1895.92630092	Eh
Electronic Energy	-3295.79545324	Eh
One Electron Energy	-5682.38740584	Eh
Two Electron Energy	2386.59195260	Eh
Potential Energy	-2795.27411603	Eh
Kinetic Energy	1395.40496371	Eh
Virial Ratio	2.00319921
Dispersion correction	-0.019271407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21367	-0.22790	-0.01422
y	3.74287	-2.34904	1.39384
z	-4.87023	4.49890	-0.37133
μ [Debye]			3.66660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.86915232	Eh
Final Single Point Energy	-1399.88842373
Nuclear Repulsion	1895.92630092	Eh
Dispersion correction	-0.019271407	Eh

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