DDT_CONF1_octanol

Title:	DDT_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413286
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
DDT_CONF1_octanol
Cl	0.470329	2.016777	-1.751306
Cl	1.487187	2.987246	0.730937
Cl	-1.338227	3.058974	0.236005
Cl	4.797526	-2.797657	-0.226313
Cl	-5.112958	-2.411289	-0.056463
C	-0.011554	0.724691	0.660311
C	1.191299	-0.164261	0.413579
C	-1.317801	-0.002537	0.403986
C	0.133895	2.104491	-0.013326
C	2.231850	-0.183029	1.336995
C	-1.986479	-0.055566	-0.815451
C	1.281982	-0.985701	-0.706257
C	-1.853352	-0.711076	1.477268
C	3.346482	-0.985111	1.148327
C	-3.151734	-0.793762	-0.959684
C	2.388829	-1.793218	-0.910997
C	-3.012900	-1.457635	1.349150
C	3.416035	-1.783505	0.019201
C	-3.657220	-1.491610	0.123517
H	-0.014711	0.968906	1.726489
H	2.176810	0.429211	2.227899
H	-1.625039	0.475204	-1.683882
H	0.481048	-1.022889	-1.432534
H	-1.354778	-0.685271	2.438738
H	4.144381	-0.986477	1.878531
H	-3.657092	-0.816728	-1.915590
H	2.441711	-2.427977	-1.785025
H	-3.406401	-1.998876	2.198949

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	C9	1.772415
Cl2	C9	1.778927
Cl3	C9	1.772102
Cl4	C18	1.731271
Cl5	C19	1.731293
C6	C9	1.542333
C6	C8	1.516853
C6	H20	1.093795
C6	C7	1.515905
C7	C12	1.391769
C7	C10	1.391329
C8	C11	1.391750
C8	C13	1.393118
C10	C14	1.386123
C10	H21	1.082394
C11	H22	1.080059
C11	C15	1.386923
C12	C16	1.385320
C12	H23	1.081830
C13	H24	1.083359
C13	C17	1.385033
C14	H25	1.081593
C14	C18	1.384629
C15	C19	1.384136
C15	H26	1.081513
C16	H27	1.081499
C16	C18	1.385826
C17	C19	1.385092
C17	H28	1.081639

Solvation input


CPCM Dielectric	-0.01396219Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2840.01074975	Eh
Nuclear Repulsion	2046.74978061	Eh
Electronic Energy	-4886.76053036	Eh
One Electron Energy	-7981.33609906	Eh
Two Electron Energy	3094.57556870	Eh
Potential Energy	-5674.36349865	Eh
Kinetic Energy	2834.35274890	Eh
Virial Ratio	2.00199622
Dispersion correction	-0.016843025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16148	1.14130	-0.02018
y	-9.54048	9.58462	0.04413
z	4.81991	-4.21357	0.60634
μ [Debye]			1.54613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2840.01074975	Eh
Final Single Point Energy	-2840.02759277
CPCM Dielectric	-0.01396219	Eh
Nuclear Repulsion	2046.74978061	Eh
Dispersion correction	-0.016843025	Eh

Report data

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