Thiometon_CONF31_octanol

Title:	Thiometon_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390397
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_CONF31_octanol
S	-0.782100	1.357108	-0.730660
S	3.547013	0.804100	0.067918
S	-0.410396	-1.747158	0.679569
P	-1.621115	-0.353920	0.144626
O	-2.545034	0.283200	1.291253
O	-2.724904	-0.900016	-0.870671
C	0.970007	0.876478	-0.958794
C	1.792965	1.216913	0.265980
C	3.508899	-1.018276	0.124085
C	3.619263	-1.680223	-1.235379
C	-1.951403	0.876025	2.448017
C	-3.773373	-0.082479	-1.401518
H	1.309646	1.438584	-1.828646
H	1.009365	-0.182261	-1.205561
H	1.396561	0.719811	1.152625
H	1.762478	2.291829	0.453625
H	4.338151	-1.327958	0.761812
H	2.591805	-1.317351	0.634725
H	3.611036	-2.766842	-1.125702
H	2.792386	-1.405878	-1.890201
H	4.547233	-1.405817	-1.737278
H	-2.760878	1.095084	3.140423
H	-1.436535	1.804046	2.194018
H	-1.247687	0.192760	2.926174
H	-4.236551	-0.654885	-2.201606
H	-3.389192	0.849704	-1.820096
H	-4.522054	0.139813	-0.641873

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	1.831101
S1	P4	2.097067
S2	C9	1.823640
S2	C8	1.812823
S3	P4	1.921748
P4	O6	1.596057
P4	O5	1.604463
O5	C11	1.428965
O6	C12	1.431591
C7	C8	1.514341
C7	H13	1.089936
C7	H14	1.087829
C8	H16	1.091597
C8	H15	1.091048
C9	H17	1.090989
C9	H18	1.091449
C9	C10	1.516079
C10	H19	1.092171
C10	H21	1.090105
C10	H20	1.089854
C11	H24	1.091193
C11	H23	1.091250
C11	H22	1.087503
C12	H27	1.089494
C12	H25	1.087347
C12	H26	1.091681

Solvation input


CPCM Dielectric	-0.01643913Eh
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	-1924.23488729	Eh
Nuclear Repulsion	1266.17774058	Eh
Electronic Energy	-3190.41262787	Eh
One Electron Energy	-5171.60984452	Eh
Two Electron Energy	1981.19721665	Eh
Potential Energy	-3843.85508770	Eh
Kinetic Energy	1919.62020041	Eh
Virial Ratio	2.00240396
Dispersion correction	-0.011918945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88139	-7.85382	-0.97244
y	0.10885	1.01066	1.11951
z	-1.31494	1.24183	-0.07311
μ [Debye]			3.77376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23488729	Eh
Final Single Point Energy	-1924.24680624
CPCM Dielectric	-0.01643913	Eh
Nuclear Repulsion	1266.17774058	Eh
Dispersion correction	-0.011918945	Eh

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