Thiometon_CONF228_octanol

Title:	Thiometon_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390442
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Thiometon_CONF228_octanol
S	-0.341855	1.457290	-0.178282
S	3.304250	-1.017894	-0.795666
S	-1.284641	-1.809618	0.263465
P	-1.733850	0.054242	0.455185
O	-2.051089	0.553482	1.941993
O	-3.051538	0.550063	-0.314506
C	1.245704	0.596592	0.151529
C	1.757125	-0.116087	-1.082695
C	4.542681	0.317847	-0.777147
C	4.872365	0.858512	0.600513
C	-2.928020	-0.207158	2.782812
C	-3.307579	0.135990	-1.657942
H	1.120797	-0.088616	0.988059
H	1.923346	1.386541	0.470488
H	1.893773	0.580226	-1.911579
H	1.035080	-0.867583	-1.403611
H	5.439009	-0.104762	-1.234138
H	4.198801	1.109127	-1.445617
H	5.242054	0.071335	1.257520
H	5.650416	1.621535	0.526860
H	4.007910	1.314872	1.081363
H	-3.927695	-0.282230	2.354829
H	-2.986372	0.323860	3.728917
H	-2.534465	-1.208261	2.957855
H	-3.480230	-0.939004	-1.711444
H	-2.484890	0.400524	-2.323507
H	-4.203272	0.659857	-1.979862

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.075446
S1	C7	1.835734
S2	C9	1.821609
S2	C8	1.813625
S3	P4	1.926790
P4	O5	1.600150
P4	O6	1.604545
O5	C11	1.433373
O6	C12	1.428927
C7	H14	1.088555
C7	H13	1.088528
C7	C8	1.514190
C8	H16	1.090451
C8	H15	1.091134
C9	H17	1.091258
C9	H18	1.091435
C9	C10	1.516231
C10	H20	1.092242
C10	H21	1.089387
C10	H19	1.089943
C11	H22	1.090025
C11	H24	1.089832
C11	H23	1.086508
C12	H27	1.086432
C12	H26	1.090767
C12	H25	1.090084

Solvation input


CPCM Dielectric	-0.01724013Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.23598632	Eh
Nuclear Repulsion	1238.39214287	Eh
Electronic Energy	-3162.62812919	Eh
One Electron Energy	-5116.35458561	Eh
Two Electron Energy	1953.72645642	Eh
Potential Energy	-3843.86774791	Eh
Kinetic Energy	1919.63176159	Eh
Virial Ratio	2.00239849
Dispersion correction	-0.010713332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44963	-11.61174	-0.16211
y	3.82100	-2.57628	1.24472
z	-0.09819	-0.05524	-0.15343
μ [Debye]			3.21430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23598632	Eh
Final Single Point Energy	-1924.24669965
CPCM Dielectric	-0.01724013	Eh
Nuclear Repulsion	1238.39214287	Eh
Dispersion correction	-0.010713332	Eh

Report data

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