nuarimol_CONF1_octanol

Title:	nuarimol_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212697
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_CONF1_octanol
Cl	1.034274	2.590493	1.200661
F	4.754328	-1.432565	-0.959531
O	-0.559702	0.048210	2.051515
N	-3.044849	-2.835880	0.873733
N	-2.004242	-2.968701	-1.236512
C	-0.472261	-0.073242	0.652493
C	0.957427	-0.389622	0.210245
C	-0.997884	1.208558	-0.012167
C	-1.341660	-1.273839	0.302510
C	1.456036	0.016898	-1.022365
C	1.767696	-1.162959	1.036835
C	-0.379107	2.445485	0.194568
C	-2.131010	1.211688	-0.821213
C	-2.289117	-1.786393	1.178046
C	-1.245579	-1.931116	-0.917862
C	2.735461	-0.334047	-1.428442
C	3.051462	-1.515480	0.652014
C	-0.846388	3.613617	-0.383784
C	-2.616251	2.372258	-1.407088
C	3.513181	-1.093095	-0.578828
C	-1.971523	3.576987	-1.192334
C	-2.868008	-3.374736	-0.319008
H	0.853883	0.619783	-1.690470
H	1.405842	-1.503558	1.998030
H	-2.663295	0.290439	-1.008692
H	0.084335	0.696535	2.361709
H	-2.453962	-1.348370	2.153733
H	-0.535308	-1.612109	-1.672728
H	3.118391	-0.014166	-2.388625
H	3.679180	-2.112154	1.300984
H	-0.336105	4.549608	-0.200869
H	-3.499953	2.326370	-2.029119
H	-2.336319	4.489572	-1.644314
H	-3.486215	-4.228300	-0.570998

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	1.740947
F2	C20	1.341872
O3	C6	1.407004
O3	H26	0.965054
N4	C14	1.328593
N4	C22	1.320708
N5	C15	1.324270
N5	C22	1.323922
C6	C8	1.536575
C6	C7	1.529604
C6	C9	1.523081
C7	C11	1.392062
C7	C10	1.390394
C8	C12	1.398432
C8	C13	1.392315
C9	C15	1.389443
C9	C14	1.388146
C10	C16	1.387440
C10	H23	1.082785
C11	C17	1.385790
C11	H24	1.082054
C12	C18	1.384693
C13	C19	1.387671
C13	H25	1.080359
C14	H27	1.082129
C15	H28	1.084469
C16	C20	1.379437
C16	H29	1.082086
C17	C20	1.380784
C17	H30	1.082225
C18	C21	1.386010
C18	H31	1.081631
C19	C21	1.383172
C19	H32	1.081646
C21	H33	1.081746
C22	H34	1.083628

Solvation input


CPCM Dielectric	-0.02136650Eh
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	-1399.88998814	Eh
Nuclear Repulsion	1898.41388629	Eh
Electronic Energy	-3298.30387443	Eh
One Electron Energy	-5687.68092757	Eh
Two Electron Energy	2389.37705314	Eh
Potential Energy	-2795.25530427	Eh
Kinetic Energy	1395.36531612	Eh
Virial Ratio	2.00324264
Dispersion correction	-0.019247291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52934	11.44783	-0.08151
y	-0.28674	2.00289	1.71615
z	-3.94291	3.46219	-0.48072
μ [Debye]			4.53475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88998814	Eh
Final Single Point Energy	-1399.90923543
CPCM Dielectric	-0.0213665	Eh
Nuclear Repulsion	1898.41388629	Eh
Dispersion correction	-0.019247291	Eh

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