Thiometon_CONF76_water

Title:	Thiometon_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390176
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_CONF76_water
S	-0.347256	1.289664	-0.499285
S	3.218266	0.920496	-0.192282
S	-1.397102	-1.856108	-1.300299
P	-1.404929	-0.444852	0.003576
O	-0.872739	-0.956651	1.421147
O	-2.828639	0.168166	0.418614
C	0.862309	0.663613	-1.713063
C	2.042402	-0.087531	-1.133150
C	2.627907	0.801356	1.522677
C	2.719603	-0.586208	2.124042
C	-0.902936	-0.134023	2.595763
C	-3.709978	0.707949	-0.570882
H	1.194935	1.555856	-2.244123
H	0.326035	0.037513	-2.426952
H	2.612465	-0.490599	-1.973184
H	1.722787	-0.948537	-0.545218
H	3.272915	1.492166	2.069424
H	1.617179	1.199956	1.588583
H	2.072935	-1.299442	1.613185
H	3.740036	-0.967285	2.085685
H	2.409258	-0.558847	3.170283
H	-0.475133	0.852242	2.412005
H	-0.303939	-0.642073	3.346462
H	-1.921132	-0.022846	2.965786
H	-3.298559	1.617645	-1.009461
H	-4.641822	0.945189	-0.064792
H	-3.905222	-0.017048	-1.361334

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	2.092866
S1	C7	1.824348
S2	C8	1.812183
S2	C9	1.817637
S3	P4	1.921404
P4	O5	1.598334
P4	O6	1.604680
O5	C11	1.434347
O6	C12	1.430813
C7	H14	1.090518
C7	C8	1.514310
C7	H13	1.090304
C8	H16	1.090481
C8	H15	1.092288
C9	H17	1.091873
C9	H18	1.088484
C9	C10	1.515052
C10	H20	1.089942
C10	H21	1.091642
C10	H19	1.089889
C11	H23	1.086490
C11	H24	1.089036
C11	H22	1.090642
C12	H27	1.090209
C12	H26	1.086620
C12	H25	1.090488

Solvation input


CPCM Dielectric	-0.01986681Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.22678314	Eh
Nuclear Repulsion	1299.08526930	Eh
Electronic Energy	-3223.31205244	Eh
One Electron Energy	-5237.39821216	Eh
Two Electron Energy	2014.08615973	Eh
Potential Energy	-3843.85107335	Eh
Kinetic Energy	1919.62429021	Eh
Virial Ratio	2.00239760
Dispersion correction	-0.013359997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69665	-6.26076	-0.56411
y	2.73921	-1.45308	1.28612
z	8.61617	-7.70510	0.91107
μ [Debye]			4.25505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22678314	Eh
Final Single Point Energy	-1924.24014314
CPCM Dielectric	-0.01986681	Eh
Nuclear Repulsion	1299.0852693	Eh
Dispersion correction	-0.013359997	Eh

Report data

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