nuarimol_CONF5_octanol

Title:	nuarimol_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212689
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_CONF5_octanol
Cl	-0.476295	0.459403	-2.186763
F	5.132843	-0.580219	-0.318254
O	-0.447490	0.017654	2.327263
N	-3.337583	-1.991926	-0.376827
N	-1.767829	-3.514891	0.499278
C	-0.347130	-0.051198	0.919447
C	1.124250	-0.245655	0.536767
C	-0.800225	1.313102	0.394465
C	-1.265178	-1.182727	0.473465
C	2.061139	0.581366	1.157269
C	1.579514	-1.182662	-0.382869
C	-0.845298	1.633241	-0.964320
C	-1.149596	2.322925	1.289826
C	-2.514410	-0.990012	-0.098484
C	-0.956864	-2.504593	0.775450
C	3.412259	0.479184	0.874601
C	2.931286	-1.305726	-0.674769
C	-1.206284	2.896112	-1.409445
C	-1.511554	3.589643	0.857727
C	3.825219	-0.470798	-0.039709
C	-1.537117	3.881584	-0.495087
C	-2.919381	-3.208681	-0.075651
H	1.741857	1.328557	1.872443
H	0.892065	-1.835019	-0.902343
H	-1.136290	2.123319	2.350477
H	0.000157	-0.744470	2.712389
H	-2.880933	0.002619	-0.334247
H	-0.020192	-2.768727	1.256655
H	4.130173	1.128079	1.359018
H	3.274397	-2.040761	-1.390919
H	-1.228403	3.105653	-2.470338
H	-1.772163	4.345580	1.586431
H	-1.815318	4.866573	-0.845194
H	-3.585972	-4.030601	-0.308840

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	1.734481
F2	C20	1.341432
O3	C6	1.413067
O3	H26	0.964128
N4	C14	1.326243
N4	C22	1.321398
N5	C15	1.324627
N5	C22	1.323019
C6	C7	1.532715
C6	C8	1.530430
C6	C9	1.523834
C7	C10	1.395259
C7	C11	1.389596
C8	C12	1.396717
C8	C13	1.394085
C9	C15	1.390533
C9	C14	1.387388
C10	C16	1.384149
C10	H23	1.082455
C11	C17	1.388394
C11	H24	1.080745
C12	C18	1.386827
C13	C19	1.386469
C13	H25	1.079352
C14	H27	1.084085
C15	H28	1.085670
C16	C20	1.381653
C16	H29	1.082185
C17	C20	1.378232
C17	H30	1.082069
C18	C21	1.384433
C18	H31	1.081615
C19	C21	1.384192
C19	H32	1.081835
C21	H33	1.081746
C22	H34	1.083639

Solvation input


CPCM Dielectric	-0.02366419Eh
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	-1399.88686237	Eh
Nuclear Repulsion	1911.38491309	Eh
Electronic Energy	-3311.27177546	Eh
One Electron Energy	-5713.88509662	Eh
Two Electron Energy	2402.61332116	Eh
Potential Energy	-2795.26139400	Eh
Kinetic Energy	1395.37453163	Eh
Virial Ratio	2.00323378
Dispersion correction	-0.019530188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.34908	6.71467	0.36559
y	5.01398	-3.91576	1.09822
z	7.90586	-7.26328	0.64259
μ [Debye]			3.36504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88686237	Eh
Final Single Point Energy	-1399.90639256
CPCM Dielectric	-0.02366419	Eh
Nuclear Repulsion	1911.38491309	Eh
Dispersion correction	-0.019530188	Eh

Report data

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