nuarimol_CONF16_octanol

Title:	nuarimol_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435919
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_CONF16_octanol
Cl	-2.586004	1.307727	1.641312
F	5.042912	-1.428853	-1.615672
O	0.275199	0.479227	1.960521
N	-2.646539	-2.172716	-0.674855
N	-1.834197	-3.055085	1.353432
C	0.094074	0.106315	0.615621
C	1.425753	-0.337926	0.006658
C	-0.447151	1.361580	-0.071718
C	-0.913063	-1.033961	0.496015
C	2.619290	0.152281	0.531316
C	1.487179	-1.194161	-1.089379
C	-1.634292	1.968379	0.351550
C	0.225110	1.959443	-1.133157
C	-1.792336	-1.163480	-0.569422
C	-0.983671	-2.043616	1.445649
C	3.843897	-0.213678	-0.006553
C	2.701385	-1.561605	-1.647535
C	-2.121994	3.114542	-0.256462
C	-0.252225	3.106666	-1.750205
C	3.863522	-1.067782	-1.090053
C	-1.427926	3.687583	-1.310005
C	-2.629523	-3.068887	0.296003
H	2.613331	0.837712	1.367688
H	0.586381	-1.593130	-1.535326
H	1.145486	1.525441	-1.496588
H	0.783992	-0.195152	2.422597
H	-1.819251	-0.429203	-1.367882
H	-0.341116	-2.051528	2.319280
H	4.765836	0.165257	0.414215
H	2.736632	-2.227699	-2.499340
H	-3.043615	3.558883	0.093683
H	0.300948	3.539280	-2.572719
H	-1.813083	4.582394	-1.780136
H	-3.325560	-3.895275	0.216655

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	1.733696
F2	C20	1.340749
O3	C6	1.407347
O3	H26	0.962897
N4	C22	1.321354
N4	C14	1.326400
N5	C15	1.324752
N5	C22	1.323212
C6	C7	1.530214
C6	C8	1.530049
C6	C9	1.526060
C7	C11	1.392196
C7	C10	1.392875
C8	C12	1.398808
C8	C13	1.391412
C9	C15	1.387874
C9	C14	1.387462
C10	H23	1.081374
C10	C16	1.386684
C11	C17	1.385947
C11	H24	1.081426
C12	C18	1.386081
C13	H25	1.080524
C13	C19	1.387342
C14	H27	1.085092
C15	H28	1.084514
C16	C20	1.379801
C16	H29	1.081947
C17	C20	1.380293
C17	H30	1.081894
C18	C21	1.385662
C18	H31	1.081400
C19	C21	1.383298
C19	H32	1.081520
C21	H33	1.081691
C22	H34	1.083365

Solvation input


CPCM Dielectric	-0.02581198Eh
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	-1399.88695947	Eh
Nuclear Repulsion	1896.87739472	Eh
Electronic Energy	-3296.76435419	Eh
One Electron Energy	-5684.86398231	Eh
Two Electron Energy	2388.09962812	Eh
Potential Energy	-2795.27411481	Eh
Kinetic Energy	1395.38715534	Eh
Virial Ratio	2.00322477
Dispersion correction	-0.019258955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29037	-0.23837	1.05200
y	3.04751	-2.10273	0.94477
z	-4.86602	4.30415	-0.56187
μ [Debye]			3.86737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88695947	Eh
Final Single Point Energy	-1399.90621843
CPCM Dielectric	-0.02581198	Eh
Nuclear Repulsion	1896.87739472	Eh
Dispersion correction	-0.019258955	Eh

Report data

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