nuarimol_CONF4_octanol

Title:	nuarimol_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435915
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_CONF4_octanol
Cl	-0.420044	0.540886	-2.206082
F	5.223454	-0.870168	-0.100301
O	-0.327631	-0.051537	2.317042
N	-3.352443	-2.086385	0.632869
N	-1.768373	-3.011567	-0.847011
C	-0.246432	0.003281	0.907472
C	1.213746	-0.224043	0.531088
C	-0.814025	1.331404	0.385798
C	-1.190952	-1.099928	0.446288
C	2.016756	0.770457	-0.013866
C	1.810129	-1.434035	0.890160
C	-0.955347	1.634716	-0.970743
C	-1.277472	2.282639	1.291970
C	-2.473393	-1.158544	0.980300
C	-0.895314	-2.076511	-0.491441
C	3.371837	0.561734	-0.231003
C	3.157126	-1.665668	0.672497
C	-1.520666	2.825537	-1.401558
C	-1.842763	3.478601	0.876193
C	3.916385	-0.657543	0.110231
C	-1.966842	3.752854	-0.474887
C	-2.953835	-2.972641	-0.266139
H	1.606172	1.737840	-0.269091
H	1.223781	-2.217878	1.353255
H	-1.210794	2.086027	2.352228
H	0.369240	0.499155	2.694766
H	-2.810250	-0.429710	1.709504
H	0.071275	-2.119687	-0.977769
H	3.989228	1.341992	-0.656725
H	3.608498	-2.610635	0.945432
H	-1.612747	3.024805	-2.460789
H	-2.189827	4.189545	1.614143
H	-2.409022	4.679933	-0.814519
H	-3.667716	-3.736112	-0.552177

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	1.734669
F2	C20	1.340881
O3	H26	0.965177
O3	C6	1.412971
N4	C14	1.324510
N4	C22	1.323840
N5	C15	1.327777
N5	C22	1.320700
C6	C8	1.535648
C6	C7	1.524946
C6	C9	1.523771
C7	C11	1.395953
C7	C10	1.389543
C8	C12	1.397202
C8	C13	1.393118
C9	C14	1.390417
C9	C15	1.385804
C10	C16	1.388149
C10	H23	1.081457
C11	C17	1.383991
C11	H24	1.082899
C12	C18	1.386810
C13	C19	1.386632
C13	H25	1.080393
C14	H27	1.084624
C15	H28	1.082900
C16	H29	1.082226
C16	C20	1.378263
C17	H30	1.082217
C17	C20	1.381642
C18	H31	1.081738
C18	C21	1.384814
C19	H32	1.081880
C19	C21	1.384206
C21	H33	1.081826
C22	H34	1.083666

Solvation input


CPCM Dielectric	-0.02429293Eh
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	-1399.88856808	Eh
Nuclear Repulsion	1910.33680761	Eh
Electronic Energy	-3310.22537569	Eh
One Electron Energy	-5711.77871903	Eh
Two Electron Energy	2401.55334334	Eh
Potential Energy	-2795.26192961	Eh
Kinetic Energy	1395.37336152	Eh
Virial Ratio	2.00323584
Dispersion correction	-0.019551667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05336	7.56574	0.51238
y	6.06396	-4.01978	2.04418
z	7.78087	-7.07344	0.70743
μ [Debye]			5.65038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88856808	Eh
Final Single Point Energy	-1399.90811975
CPCM Dielectric	-0.02429293	Eh
Nuclear Repulsion	1910.33680761	Eh
Dispersion correction	-0.019551667	Eh

Report data

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