Thiometon_CONF29_octanol

Title:	Thiometon_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390409
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_CONF29_octanol
S	-0.600760	1.582685	0.369483
S	3.276270	0.489371	-1.499201
S	-0.463081	-1.838903	0.370477
P	-1.567133	-0.273552	0.527956
O	-2.368576	-0.241181	1.907331
O	-2.774388	-0.136519	-0.520941
C	1.159028	1.114665	0.179010
C	1.516567	0.863534	-1.270473
C	3.397821	-1.189385	-0.796144
C	3.990614	-1.235017	0.598909
C	-3.315794	0.785033	2.226652
C	-2.510806	-0.134229	-1.924001
H	1.355284	0.250517	0.810756
H	1.718583	1.960180	0.579490
H	1.323986	1.755690	-1.868788
H	0.916844	0.053676	-1.688148
H	2.401534	-1.634476	-0.817455
H	4.013792	-1.769691	-1.484745
H	3.388966	-0.677056	1.316130
H	4.050989	-2.268453	0.947145
H	4.999185	-0.821464	0.615831
H	-2.878398	1.781374	2.137577
H	-3.605365	0.626849	3.262492
H	-4.201033	0.717763	1.595302
H	-1.965960	-1.029978	-2.226148
H	-1.943639	0.750786	-2.218055
H	-3.475121	-0.119975	-2.426401

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	2.098715
S1	C7	1.830895
S2	C8	1.813524
S2	C9	1.824085
S3	P4	1.921992
P4	O5	1.595630
P4	O6	1.605125
O5	C11	1.432586
O6	C12	1.427606
C7	H14	1.090129
C7	H13	1.088288
C7	C8	1.513903
C8	H16	1.090867
C8	H15	1.091334
C9	C10	1.516463
C9	H18	1.091030
C9	H17	1.091397
C10	H19	1.089820
C10	H21	1.090196
C10	H20	1.092201
C11	H22	1.091762
C11	H23	1.087124
C11	H24	1.089393
C12	H27	1.087434
C12	H25	1.091108
C12	H26	1.091512

Solvation input


CPCM Dielectric	-0.01661975Eh
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	-1924.23505850	Eh
Nuclear Repulsion	1265.50200214	Eh
Electronic Energy	-3189.73706064	Eh
One Electron Energy	-5170.22569469	Eh
Two Electron Energy	1980.48863406	Eh
Potential Energy	-3843.85015711	Eh
Kinetic Energy	1919.61509861	Eh
Virial Ratio	2.00240671
Dispersion correction	-0.011988175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.13437	-8.08726	-0.95290
y	0.10098	0.96496	1.06594
z	-1.85015	1.59493	-0.25522
μ [Debye]			3.69163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2350585	Eh
Final Single Point Energy	-1924.24704668
CPCM Dielectric	-0.01661975	Eh
Nuclear Repulsion	1265.50200214	Eh
Dispersion correction	-0.011988175	Eh

Report data

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