Dicofol_CONF2_octanol

Title:	Dicofol_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352121
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_CONF2_octanol
Cl	-0.270630	-1.827976	-1.913455
Cl	-1.289102	-3.085718	0.427552
Cl	1.538378	-3.041239	-0.014216
Cl	-4.969025	2.369721	-0.110270
Cl	4.697275	3.080387	-0.365066
O	0.371848	-1.150016	1.966299
C	0.145130	-0.767109	0.643864
C	-1.148034	0.034941	0.469272
C	1.335988	0.133015	0.302291
C	0.056390	-2.095355	-0.198560
C	-1.298584	0.905799	-0.607752
C	1.563933	1.181649	1.196280
C	-2.195134	-0.072789	1.378763
C	2.175261	0.020015	-0.798853
C	-2.466949	1.624597	-0.794102
C	2.591602	2.086479	1.002860
C	-3.370669	0.642837	1.208410
C	3.209929	0.923386	-1.007428
C	-3.502133	1.480625	0.115265
C	3.411851	1.950868	-0.106426
H	-0.495738	1.051397	-1.317803
H	0.926152	1.313600	2.060303
H	-2.132185	-0.704989	2.254059
H	2.063309	-0.759502	-1.535316
H	-0.368599	-1.655294	2.324061
H	-2.559395	2.294443	-1.638328
H	2.745454	2.888739	1.712069
H	-4.170567	0.542567	1.929487
H	3.847640	0.811238	-1.873815

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	1.766154
Cl2	C10	1.784148
Cl3	C10	1.767758
Cl4	C19	1.730066
Cl5	C20	1.730613
O6	C7	1.395297
O6	H25	0.965174
C7	C10	1.575370
C7	C9	1.531352
C7	C8	1.531679
C8	C13	1.391114
C8	C11	1.393212
C9	C14	1.389124
C9	C12	1.396713
C11	C15	1.384368
C11	H21	1.081634
C12	H22	1.081994
C12	C16	1.382835
C13	C17	1.386731
C13	H23	1.081565
C14	C18	1.389288
C14	H24	1.078220
C15	H26	1.081646
C15	C19	1.385382
C16	C20	1.386259
C16	H27	1.081790
C17	C19	1.383524
C17	H28	1.081593
C18	C20	1.381411
C18	H29	1.081609

Solvation input


CPCM Dielectric	-0.01705178Eh
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	-2915.23466371	Eh
Nuclear Repulsion	2265.99157683	Eh
Electronic Energy	-5181.22624054	Eh
One Electron Energy	-8522.90376504	Eh
Two Electron Energy	3341.67752450	Eh
Potential Energy	-5824.55032103	Eh
Kinetic Energy	2909.31565732	Eh
Virial Ratio	2.00203450
Dispersion correction	-0.018323975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25670	-0.81498	-0.55828
y	8.79187	-9.01942	-0.22755
z	6.35774	-6.05364	0.30411
μ [Debye]			1.71630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2915.23466371	Eh
Final Single Point Energy	-2915.25298768
CPCM Dielectric	-0.01705178	Eh
Nuclear Repulsion	2265.99157683	Eh
Dispersion correction	-0.018323975	Eh

Report data

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