Dicofol_CONF4_octanol

Title:	Dicofol_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352119
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_CONF4_octanol
Cl	0.335530	-1.840976	-1.858669
Cl	-1.169531	-3.191249	0.203961
Cl	1.659730	-2.872796	0.444502
Cl	-5.026783	2.550843	-0.200456
Cl	4.648398	2.946908	-0.346262
O	0.004196	-1.067828	2.033651
C	-0.027813	-0.731846	0.679451
C	-1.328348	0.016168	0.368485
C	1.158246	0.192002	0.417176
C	0.181190	-2.076587	-0.114299
C	-2.241492	-0.271011	-0.638398
C	2.243871	0.218629	1.286826
C	-1.591785	1.106963	1.201222
C	1.167959	1.040562	-0.686432
C	-3.381256	0.503962	-0.813894
C	3.319372	1.063100	1.056505
C	-2.719566	1.888730	1.036203
C	2.238808	1.883617	-0.932737
C	-3.612492	1.579418	0.021603
C	3.310083	1.888013	-0.054915
H	-2.109820	-1.094086	-1.322392
H	2.274654	-0.411932	2.163243
H	-0.901716	1.368989	1.992874
H	0.328812	1.072866	-1.368188
H	-0.833043	-1.467302	2.299547
H	-4.076415	0.257016	-1.604666
H	4.152714	1.072303	1.745970
H	-2.894515	2.730074	1.693102
H	2.225321	2.535350	-1.795746

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	1.766964
Cl2	C10	1.779946
Cl3	C10	1.769827
Cl4	C19	1.730085
Cl5	C20	1.731251
O6	H25	0.965013
O6	C7	1.395624
C7	C8	1.532193
C7	C9	1.526112
C7	C10	1.575452
C8	C11	1.389287
C8	C13	1.397385
C9	C12	1.391252
C9	C14	1.392156
C11	C15	1.389404
C11	H21	1.078257
C12	C16	1.386680
C12	H22	1.080121
C13	H23	1.082389
C13	C17	1.382129
C14	H24	1.081667
C14	C18	1.384964
C15	C19	1.381351
C15	H26	1.081457
C16	H27	1.081622
C16	C20	1.384132
C17	C19	1.386508
C17	H28	1.081658
C18	H29	1.081537
C18	C20	1.384999

Solvation input


CPCM Dielectric	-0.01506305Eh
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	-2915.23718965	Eh
Nuclear Repulsion	2266.29023512	Eh
Electronic Energy	-5181.52742476	Eh
One Electron Energy	-8523.56585002	Eh
Two Electron Energy	3342.03842526	Eh
Potential Energy	-5824.56519905	Eh
Kinetic Energy	2909.32800940	Eh
Virial Ratio	2.00203112
Dispersion correction	-0.018445004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31470	1.62836	-0.68633
y	8.88768	-9.07429	-0.18661
z	5.91892	-5.61365	0.30527
μ [Debye]			1.96733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2915.23718965	Eh
Final Single Point Energy	-2915.25563465
CPCM Dielectric	-0.01506305	Eh
Nuclear Repulsion	2266.29023512	Eh
Dispersion correction	-0.018445004	Eh

Report data

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