Thiometon_CONF1_octanol

Title:	Thiometon_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390532
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_CONF1_octanol
S	-0.909132	1.474478	-0.671995
S	3.452650	0.845893	-0.104703
S	-0.625343	-1.930200	-0.623571
P	-1.490220	-0.377454	0.108336
O	-1.345299	-0.320589	1.697648
O	-3.080792	-0.271745	-0.063425
C	0.865283	1.182620	-1.003964
C	1.709721	1.192125	0.255094
C	3.404604	-0.957877	-0.332150
C	3.250703	-1.738027	0.956808
C	-1.942736	0.712008	2.490943
C	-3.696352	-0.424744	-1.344862
H	1.155775	1.995379	-1.670462
H	0.952813	0.248764	-1.558626
H	1.342636	0.476973	0.993826
H	1.679378	2.177047	0.724915
H	2.613408	-1.210854	-1.040161
H	4.348842	-1.207835	-0.819638
H	2.323389	-1.493769	1.475814
H	3.228164	-2.809131	0.743877
H	4.080443	-1.547527	1.637583
H	-1.779130	1.700805	2.058773
H	-1.461605	0.674177	3.465436
H	-3.012148	0.539842	2.612028
H	-4.765146	-0.523699	-1.171253
H	-3.332711	-1.318055	-1.854299
H	-3.515064	0.447521	-1.973993

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	C7	1.828642
S1	P4	2.091945
S2	C9	1.818688
S2	C8	1.813045
S3	P4	1.922166
P4	O6	1.603308
P4	O5	1.596918
O5	C11	1.432656
O6	C12	1.429826
C7	C8	1.516045
C7	H13	1.090496
C7	H14	1.089678
C8	H16	1.091661
C8	H15	1.091750
C9	C10	1.514507
C9	H18	1.091654
C9	H17	1.091452
C10	H21	1.090052
C10	H19	1.090385
C10	H20	1.092296
C11	H23	1.087453
C11	H24	1.089929
C11	H22	1.091447
C12	H26	1.090764
C12	H25	1.087314
C12	H27	1.090650

Solvation input


CPCM Dielectric	-0.01621892Eh
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	-1924.23873285	Eh
Nuclear Repulsion	1275.92439260	Eh
Electronic Energy	-3200.16312545	Eh
One Electron Energy	-5191.20162701	Eh
Two Electron Energy	1991.03850156	Eh
Potential Energy	-3843.84596134	Eh
Kinetic Energy	1919.60722849	Eh
Virial Ratio	2.00241274
Dispersion correction	-0.012286406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28111	-6.39769	-1.11658
y	-0.83648	1.86360	1.02712
z	3.33917	-3.18649	0.15268
μ [Debye]			3.87576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23873285	Eh
Final Single Point Energy	-1924.25101926
CPCM Dielectric	-0.01621892	Eh
Nuclear Repulsion	1275.9243926	Eh
Dispersion correction	-0.012286406	Eh

Report data

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