nuarimol_CONF9_octanol

Title:	nuarimol_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212686
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_CONF9_octanol
Cl	-0.345906	0.640194	-2.200434
F	5.175915	-0.817965	0.026213
O	-0.469612	-0.203059	2.282867
N	-3.400911	-2.200726	0.407274
N	-1.778889	-2.982034	-1.114311
C	-0.340343	-0.078446	0.881871
C	1.135524	-0.267999	0.548335
C	-0.906580	1.267827	0.404166
C	-1.255775	-1.164820	0.330272
C	1.950679	0.783887	0.147360
C	1.729933	-1.503900	0.808862
C	-0.973943	1.648383	-0.938409
C	-1.444478	2.154298	1.334984
C	-2.544552	-1.286976	0.838574
C	-0.928111	-2.062940	-0.673305
C	3.316051	0.609195	-0.029846
C	3.087749	-1.702538	0.626196
C	-1.537621	2.853254	-1.331338
C	-2.010110	3.362206	0.957124
C	3.858818	-0.636345	0.204163
C	-2.058180	3.715275	-0.380863
C	-2.973311	-3.007595	-0.551429
H	1.539018	1.769234	-0.024852
H	1.135135	-2.335617	1.165384
H	-1.435771	1.895619	2.384002
H	0.197585	0.347497	2.710025
H	-2.905517	-0.625045	1.617958
H	0.047609	-2.054616	-1.142137
H	3.942926	1.433524	-0.343234
H	3.538600	-2.667284	0.818769
H	-1.569900	3.114817	-2.380551
H	-2.416032	4.021272	1.713027
H	-2.498107	4.653111	-0.692383
H	-3.669894	-3.756980	-0.908382

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	1.733085
F2	C20	1.341416
O3	C6	1.412455
O3	H26	0.964742
N4	C14	1.324503
N4	C22	1.324006
N5	C15	1.327796
N5	C22	1.320656
C6	C8	1.536645
C6	C7	1.524913
C6	C9	1.523970
C7	C11	1.395940
C7	C10	1.389864
C8	C12	1.397093
C8	C13	1.393408
C9	C14	1.390769
C9	C15	1.386056
C10	C16	1.387862
C10	H23	1.081679
C11	C17	1.384373
C11	H24	1.082888
C12	C18	1.387026
C13	C19	1.386275
C13	H25	1.080476
C14	H27	1.084384
C15	H28	1.082544
C16	C20	1.378668
C16	H29	1.081990
C17	C20	1.381820
C17	H30	1.082167
C18	C21	1.384725
C18	H31	1.081806
C19	C21	1.384622
C19	H32	1.081910
C21	H33	1.081719
C22	H34	1.083615

Solvation input


CPCM Dielectric	-0.02427588Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88855463	Eh
Nuclear Repulsion	1910.44605828	Eh
Electronic Energy	-3310.33461290	Eh
One Electron Energy	-5711.98793832	Eh
Two Electron Energy	2401.65332542	Eh
Potential Energy	-2795.25888183	Eh
Kinetic Energy	1395.37032721	Eh
Virial Ratio	2.00323801
Dispersion correction	-0.019542333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.61010	8.04953	0.43943
y	5.49333	-3.48869	2.00464
z	7.79550	-6.96939	0.82611
μ [Debye]			5.62314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88855463	Eh
Final Single Point Energy	-1399.90809696
CPCM Dielectric	-0.02427588	Eh
Nuclear Repulsion	1910.44605828	Eh
Dispersion correction	-0.019542333	Eh

Report data

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