Disulfoton_CONF298_water

Title:	Disulfoton_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384494
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF298_water
S	-0.370501	0.660983	-1.443336
S	-3.199136	-0.920060	1.595819
S	1.414439	1.224897	1.410756
P	1.368618	0.407660	-0.336739
O	1.557418	-1.181064	-0.382911
O	2.487957	0.893209	-1.378402
C	-1.649837	0.554108	-0.140654
C	-1.807455	-0.837516	0.437340
C	2.593885	-1.827503	0.395476
C	3.110516	2.192899	-1.311205
C	-4.604507	-1.022498	0.448846
C	1.996473	-2.520695	1.592213
C	2.210451	3.294515	-1.809714
C	-4.757767	-2.377747	-0.210858
H	-2.558432	0.878305	-0.649229
H	-1.418864	1.286856	0.631185
H	-0.926104	-1.120916	1.013873
H	-1.931731	-1.581843	-0.349959
H	3.066036	-2.540096	-0.278566
H	3.354691	-1.106353	0.699366
H	3.434302	2.383108	-0.287058
H	3.999693	2.104646	-1.933112
H	-5.482990	-0.788842	1.052214
H	-4.521311	-0.228321	-0.294900
H	1.563048	-1.807119	2.291890
H	1.228245	-3.234993	1.296353
H	2.779360	-3.071656	2.114891
H	1.864806	3.103649	-2.825297
H	1.342827	3.437113	-1.165826
H	2.772868	4.228671	-1.818448
H	-5.618527	-2.373211	-0.881802
H	-3.882867	-2.641549	-0.805554
H	-4.912059	-3.162121	0.529125

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	1.828962
S1	P4	2.076840
S2	C8	1.812640
S2	C11	1.816895
S3	P4	1.929693
P4	O6	1.604288
P4	O5	1.600569
O5	C9	1.448459
O6	C10	1.442667
C7	C8	1.515103
C7	H16	1.089038
C7	H15	1.090549
C8	H18	1.090553
C8	H17	1.090635
C9	H20	1.091436
C9	H19	1.088599
C9	C12	1.506518
C10	C13	1.507377
C10	H21	1.090823
C10	H22	1.088666
C11	C14	1.515057
C11	H23	1.091046
C11	H24	1.091236
C12	H27	1.090716
C12	H25	1.089310
C12	H26	1.089922
C13	H29	1.089815
C13	H30	1.090430
C13	H28	1.089637
C14	H32	1.090277
C14	H31	1.091373
C14	H33	1.089322

Solvation input


CPCM Dielectric	-0.01996774Eh
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	-2002.87319598	Eh
Nuclear Repulsion	1522.27587766	Eh
Electronic Energy	-3525.14907364	Eh
One Electron Energy	-5788.08771083	Eh
Two Electron Energy	2262.93863719	Eh
Potential Energy	-4000.73896295	Eh
Kinetic Energy	1997.86576697	Eh
Virial Ratio	2.00250639
Dispersion correction	-0.015094477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41355	6.56022	0.14668
y	-6.37728	6.09270	-0.28458
z	-1.49124	0.35823	-1.13301
μ [Debye]			2.99264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87319598	Eh
Final Single Point Energy	-2002.88829046
CPCM Dielectric	-0.01996774	Eh
Nuclear Repulsion	1522.27587766	Eh
Dispersion correction	-0.015094477	Eh

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