Tetradifon_CONF2_octanol

Title:	Tetradifon_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342937
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H6Cl4O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

25
Tetradifon_CONF2_octanol
Cl	-1.859237	-2.048614	2.744002
Cl	-2.109715	1.997403	-1.957168
Cl	-4.721242	1.142713	-0.425552
Cl	4.956246	1.422543	-2.557387
S	0.830073	-1.244827	1.271593
O	0.786277	-2.671040	0.982956
O	1.088770	-0.787253	2.629167
C	-0.742086	-0.550075	0.767110
C	2.007351	-0.491384	0.190982
C	-1.900846	-0.928612	1.440115
C	-0.820163	0.354308	-0.277168
C	2.612184	0.699660	0.569595
C	2.305449	-1.106200	-1.017419
C	-2.043634	0.881278	-0.656476
C	-3.123613	-0.404040	1.066191
C	-3.196397	0.502196	0.019753
C	3.528600	1.291280	-0.281895
C	3.221636	-0.513862	-1.868499
C	3.820301	0.680558	-1.493239
H	0.066708	0.662748	-0.812972
H	2.380641	1.175184	1.513163
H	1.833573	-2.034826	-1.308719
H	-4.023346	-0.699041	1.589053
H	4.007258	2.218820	0.000329
H	3.462452	-0.981434	-2.813109

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	1.719377
Cl2	C14	1.715197
Cl3	C16	1.712808
Cl4	C19	1.724333
S5	C9	1.766743
S5	O7	1.455783
S5	C8	1.791331
S5	O6	1.455786
C8	C11	1.383662
C8	C10	1.392462
C9	C13	1.388198
C9	C12	1.388437
C10	C15	1.382083
C11	C14	1.385082
C11	H20	1.081093
C12	H21	1.081691
C12	C17	1.383787
C13	C18	1.383691
C13	H22	1.081605
C14	C16	1.389191
C15	H23	1.081633
C15	C16	1.386216
C17	C19	1.387597
C17	H24	1.081247
C18	C19	1.387753
C18	H25	1.081159

Solvation input


CPCM Dielectric	-0.02322895Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2850.42310585	Eh
Nuclear Repulsion	2079.12053429	Eh
Electronic Energy	-4929.54364013	Eh
One Electron Energy	-8060.61193848	Eh
Two Electron Energy	3131.06829834	Eh
Potential Energy	-5694.85666804	Eh
Kinetic Energy	2844.43356220	Eh
Virial Ratio	2.00210571
Dispersion correction	-0.014420872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26491	-12.32377	-0.05886
y	-3.06857	4.34007	1.27150
z	1.24501	-2.68297	-1.43796
μ [Debye]			4.88125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2850.42310585	Eh
Final Single Point Energy	-2850.43752672
CPCM Dielectric	-0.02322895	Eh
Nuclear Repulsion	2079.12053429	Eh
Dispersion correction	-0.014420872	Eh

Report data

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