nuarimol_CONF17_water

Title:	nuarimol_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435909
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_CONF17_water
Cl	-2.489866	1.382357	1.712179
F	5.085250	-1.458350	-1.589431
O	0.310229	0.368258	1.952418
N	-2.607493	-2.195447	-0.679205
N	-1.971455	-2.919254	1.477969
C	0.110366	0.097200	0.582502
C	1.438692	-0.354690	-0.035324
C	-0.453049	1.334946	-0.123559
C	-0.910322	-1.022965	0.511190
C	2.589688	0.388263	0.233130
C	1.557663	-1.476389	-0.846266
C	-1.604918	1.977115	0.345280
C	0.143653	1.864344	-1.264737
C	-1.717798	-1.214038	-0.598754
C	-1.079915	-1.937152	1.539640
C	3.819615	0.028203	-0.288561
C	2.784160	-1.857691	-1.376986
C	-2.117875	3.101883	-0.281293
C	-0.361087	2.988156	-1.903088
C	3.895318	-1.097864	-1.086511
C	-1.491175	3.613499	-1.406546
C	-2.692856	-2.995400	0.371159
H	2.549535	1.280519	0.844969
H	0.698704	-2.087167	-1.084972
H	1.021760	1.389379	-1.677899
H	0.775730	1.206170	2.047929
H	-1.648572	-0.557588	-1.459059
H	-0.490587	-1.885404	2.445564
H	4.703262	0.614655	-0.075503
H	2.862800	-2.737047	-2.002018
H	-3.008541	3.575726	0.107955
H	0.133461	3.367541	-2.786577
H	-1.895444	4.492126	-1.890314
H	-3.425222	-3.791225	0.319865

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	1.733575
F2	C20	1.341200
O3	C6	1.410705
O3	H26	0.963281
N4	C14	1.327100
N4	C22	1.323056
N5	C15	1.327845
N5	C22	1.323347
C6	C7	1.533090
C6	C8	1.532310
C6	C9	1.517122
C7	C11	1.389241
C7	C10	1.396008
C8	C12	1.399640
C8	C13	1.392337
C9	C15	1.386438
C9	C14	1.385822
C10	H23	1.082626
C10	C16	1.383664
C11	H24	1.080667
C11	C17	1.389730
C12	C18	1.385937
C13	H25	1.080447
C13	C19	1.387519
C14	H27	1.084363
C15	H28	1.081981
C16	C20	1.382202
C16	H29	1.081735
C17	C20	1.377093
C17	H30	1.081719
C18	C21	1.385893
C18	H31	1.081354
C19	C21	1.383729
C19	H32	1.081232
C21	H33	1.081411
C22	H34	1.082741

Solvation input


CPCM Dielectric	-0.02935140Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88120824	Eh
Nuclear Repulsion	1896.57175138	Eh
Electronic Energy	-3296.45295962	Eh
One Electron Energy	-5684.20937686	Eh
Two Electron Energy	2387.75641723	Eh
Potential Energy	-2795.26922243	Eh
Kinetic Energy	1395.38801419	Eh
Virial Ratio	2.00322003
Dispersion correction	-0.019443927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79094	0.23244	1.02338
y	3.98980	-1.88281	2.10700
z	-5.68220	4.72980	-0.95240
μ [Debye]			6.42718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88120824	Eh
Final Single Point Energy	-1399.90065217
CPCM Dielectric	-0.0293514	Eh
Nuclear Repulsion	1896.57175138	Eh
Dispersion correction	-0.019443927	Eh

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