Dicofol_CONF3_octanol

Title:	Dicofol_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352120
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Dicofol_CONF3_octanol
Cl	0.263173	-1.768558	-1.928676
Cl	-1.112461	-3.252679	0.133026
Cl	1.703144	-2.855858	0.280520
Cl	-5.070160	2.490164	-0.167195
Cl	4.663465	2.940162	-0.208993
O	-0.061035	-1.253652	1.945954
C	-0.033358	-0.770208	0.634768
C	-1.333099	-0.010711	0.330688
C	1.156074	0.167169	0.408852
C	0.179663	-2.083605	-0.193348
C	-2.324431	-0.376641	-0.571799
C	2.230067	0.161311	1.292029
C	-1.528879	1.157644	1.071673
C	1.182179	1.056208	-0.662445
C	-3.472451	0.389695	-0.726889
C	3.311512	1.009991	1.108281
C	-2.668798	1.928116	0.933360
C	2.257277	1.906234	-0.862300
C	-3.640396	1.534961	0.027201
C	3.318187	1.875057	0.028021
H	-2.250979	-1.256216	-1.190229
H	2.243452	-0.501349	2.145319
H	-0.773417	1.502688	1.768102
H	0.354627	1.113252	-1.356290
H	-0.361448	-0.561339	2.547997
H	-4.225461	0.079782	-1.438201
H	4.135851	0.991164	1.807933
H	-2.787201	2.826759	1.522755
H	2.256263	2.590109	-1.699811

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	C10	1.765670
Cl2	C10	1.772805
Cl3	C10	1.772546
Cl4	C19	1.730441
Cl5	C20	1.732165
O6	C7	1.397746
O6	H25	0.965402
C7	C9	1.531164
C7	C10	1.567216
C7	C8	1.535782
C8	C11	1.389650
C8	C13	1.397298
C9	C12	1.390502
C9	C14	1.392390
C11	C15	1.388983
C11	H21	1.077731
C12	C16	1.386919
C12	H22	1.080463
C13	H23	1.083878
C13	C17	1.382813
C14	H24	1.081442
C14	C18	1.385035
C15	C19	1.381482
C15	H26	1.081219
C16	C20	1.383960
C16	H27	1.081389
C17	C19	1.385532
C17	H28	1.081187
C18	H29	1.081254
C18	C20	1.385342

Solvation input


CPCM Dielectric	-0.01879982Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2915.23409203	Eh
Nuclear Repulsion	2267.14259719	Eh
Electronic Energy	-5182.37668922	Eh
One Electron Energy	-8525.29691589	Eh
Two Electron Energy	3342.92022667	Eh
Potential Energy	-5824.56471449	Eh
Kinetic Energy	2909.33062246	Eh
Virial Ratio	2.00202915
Dispersion correction	-0.018368112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90839	1.56818	-0.34021
y	9.65230	-8.99774	0.65456
z	6.41119	-5.85458	0.55662
μ [Debye]			2.34894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2915.23409203	Eh
Final Single Point Energy	-2915.25246014
CPCM Dielectric	-0.01879982	Eh
Nuclear Repulsion	2267.14259719	Eh
Dispersion correction	-0.018368112	Eh

Report data

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