Disulfoton_CONF870_water

Title:	Disulfoton_CONF870_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384405
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_CONF870_water
S	0.026390	-1.517876	-0.563818
S	-3.707271	0.622763	0.547527
S	1.154831	0.748073	1.720745
P	1.337022	0.013709	-0.053894
O	2.754266	-0.645582	-0.412585
O	1.172882	1.044829	-1.265854
C	-1.492264	-1.005669	0.321696
C	-2.117850	0.256142	-0.237921
C	3.394075	-1.585616	0.475292
C	1.565971	2.431095	-1.146028
C	-4.791479	-0.525753	-0.349219
C	4.864865	-1.613634	0.156865
C	3.060971	2.612530	-1.075221
C	-6.220980	-0.353713	0.126390
H	-1.253319	-0.899252	1.378935
H	-2.157158	-1.863068	0.210671
H	-2.255989	0.185091	-1.317955
H	-1.481404	1.120680	-0.044838
H	3.228228	-1.283113	1.511647
H	2.939970	-2.568109	0.332040
H	1.156989	2.906198	-2.036065
H	1.074165	2.867887	-0.275166
H	-4.715955	-0.315970	-1.417519
H	-4.459361	-1.552007	-0.186765
H	5.356206	-2.332721	0.812178
H	5.050358	-1.919370	-0.872533
H	5.326122	-0.640179	0.322654
H	3.562966	2.147425	-1.923086
H	3.284824	3.679638	-1.099295
H	3.481993	2.210806	-0.153580
H	-6.578941	0.662731	-0.038176
H	-6.877232	-1.029379	-0.422419
H	-6.322971	-0.582070	1.187279

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	1.831066
S1	P4	2.079310
S2	C8	1.810414
S2	C11	1.816246
S3	P4	1.929204
P4	O6	1.599687
P4	O5	1.603716
O5	C9	1.442687
O6	C10	1.445894
C7	H16	1.090662
C7	H15	1.089116
C7	C8	1.515485
C8	H18	1.090766
C8	H17	1.091148
C9	H20	1.091799
C9	H19	1.092266
C9	C12	1.505126
C10	C13	1.507633
C10	H21	1.088648
C10	H22	1.091357
C11	C14	1.516336
C11	H24	1.090821
C11	H23	1.091319
C12	H26	1.089744
C12	H27	1.089889
C12	H25	1.089925
C13	H29	1.090600
C13	H30	1.089983
C13	H28	1.089586
C14	H31	1.090127
C14	H32	1.090130
C14	H33	1.089970

Solvation input


CPCM Dielectric	-0.01981988Eh
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	-2002.87411959	Eh
Nuclear Repulsion	1500.87045139	Eh
Electronic Energy	-3503.74457098	Eh
One Electron Energy	-5745.27534686	Eh
Two Electron Energy	2241.53077589	Eh
Potential Energy	-4000.73655819	Eh
Kinetic Energy	1997.86243860	Eh
Virial Ratio	2.00250852
Dispersion correction	-0.014044854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64833	2.80281	0.15449
y	0.40655	-1.08907	-0.68252
z	-3.88875	2.85156	-1.03719
μ [Debye]			3.18026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87411959	Eh
Final Single Point Energy	-2002.88816445
CPCM Dielectric	-0.01981988	Eh
Nuclear Repulsion	1500.87045139	Eh
Dispersion correction	-0.014044854	Eh

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