DDT_CONF1_water

Title:	DDT_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413285
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_water
Cl	0.476305	2.007564	-1.747064
Cl	1.489167	2.980953	0.733801
Cl	-1.333869	3.057636	0.237897
Cl	4.801240	-2.789133	-0.230582
Cl	-5.114163	-2.407261	-0.067871
C	-0.012504	0.721717	0.665091
C	1.189794	-0.167054	0.417785
C	-1.318983	-0.002858	0.405157
C	0.135948	2.099756	-0.009744
C	2.237592	-0.173457	1.333238
C	-1.987538	-0.048777	-0.814703
C	1.273945	-0.997255	-0.696139
C	-1.853974	-0.716732	1.475213
C	3.354576	-0.971612	1.141194
C	-3.153404	-0.785446	-0.962670
C	2.381866	-1.803123	-0.902824
C	-3.014072	-1.462197	1.343370
C	3.416762	-1.779463	0.018368
C	-3.658106	-1.488613	0.117346
H	-0.016246	0.965010	1.731473
H	2.185468	0.444050	2.220473
H	-1.625220	0.484762	-1.680963
H	0.467425	-1.042835	-1.415586
H	-1.354876	-0.694375	2.436249
H	4.158503	-0.963833	1.864469
H	-3.658528	-0.803724	-1.918571
H	2.429995	-2.445089	-1.771630
H	-3.407982	-2.007277	2.190243

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	1.772744
Cl2	C9	1.777799
Cl3	C9	1.771785
Cl4	C18	1.731528
Cl5	C19	1.731566
C6	C9	1.541568
C6	C8	1.516398
C6	H20	1.093790
C6	C7	1.515452
C7	C10	1.391393
C7	C12	1.391812
C8	C11	1.391809
C8	C13	1.393144
C10	C14	1.386213
C10	H21	1.082228
C11	H22	1.079974
C11	C15	1.387018
C12	C16	1.385507
C12	H23	1.081738
C13	H24	1.083138
C13	C17	1.385254
C14	H25	1.081428
C14	C18	1.384640
C15	C19	1.384053
C15	H26	1.081310
C16	H27	1.081324
C16	C18	1.385700
C17	C19	1.385140
C17	H28	1.081421

Solvation input


CPCM Dielectric	-0.01594461Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2839.99647544	Eh
Nuclear Repulsion	2047.63788484	Eh
Electronic Energy	-4887.63436028	Eh
One Electron Energy	-7983.11499399	Eh
Two Electron Energy	3095.48063371	Eh
Potential Energy	-5674.35871572	Eh
Kinetic Energy	2834.36224029	Eh
Virial Ratio	2.00198783
Dispersion correction	-0.016846864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19040	1.17037	-0.02003
y	-9.53266	9.58364	0.05098
z	4.83220	-4.18182	0.65038
μ [Debye]			1.65899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2839.99647544	Eh
Final Single Point Energy	-2840.0133223
CPCM Dielectric	-0.01594461	Eh
Nuclear Repulsion	2047.63788484	Eh
Dispersion correction	-0.016846864	Eh

Report data

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