Disulfoton_CONF359_water

Title:	Disulfoton_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384483
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_CONF359_water
S	0.074216	-1.431671	-0.718148
S	-3.520636	0.659307	0.869446
S	1.442871	0.598224	1.670518
P	1.471168	0.004175	-0.165878
O	2.839960	-0.657738	-0.675300
O	1.236844	1.128496	-1.280508
C	-1.358741	-0.973306	0.323741
C	-2.033977	0.310762	-0.116655
C	3.750761	-1.349612	0.202736
C	1.945755	2.389532	-1.216301
C	-4.841014	0.091228	-0.241865
C	3.229595	-2.689606	0.660065
C	1.014577	3.492200	-0.782955
C	-4.865455	-1.401443	-0.499436
H	-1.024584	-0.918295	1.359987
H	-2.031092	-1.826984	0.235861
H	-2.310770	0.273822	-1.171171
H	-1.362034	1.159869	0.012106
H	4.659543	-1.467500	-0.384334
H	3.982720	-0.709621	1.055720
H	2.805680	2.318231	-0.546431
H	2.327203	2.565896	-2.222085
H	-5.765430	0.408624	0.244071
H	-4.770784	0.647538	-1.177959
H	2.966806	-3.330911	-0.180956
H	4.012807	-3.190261	1.230222
H	2.360165	-2.592720	1.310483
H	0.674405	3.347136	0.242536
H	1.540481	4.446355	-0.832200
H	0.143693	3.557676	-1.436117
H	-3.967308	-1.738165	-1.017777
H	-4.955721	-1.964436	0.429279
H	-5.718856	-1.654844	-1.131292

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	1.830026
S1	P4	2.078011
S2	C11	1.816900
S2	C8	1.817700
S3	P4	1.930297
P4	O6	1.600439
P4	O5	1.603506
O5	C9	1.441942
O6	C10	1.448064
C7	H16	1.090204
C7	H15	1.090180
C7	C8	1.516154
C8	H18	1.090445
C8	H17	1.090863
C9	C12	1.508757
C9	H19	1.088317
C9	H20	1.091318
C10	H22	1.090050
C10	H21	1.092374
C10	C13	1.506903
C11	H24	1.091185
C11	H23	1.091521
C11	C14	1.514928
C12	H27	1.090110
C12	H26	1.090484
C12	H25	1.089792
C13	H28	1.090134
C13	H29	1.090602
C13	H30	1.090572
C14	H31	1.090288
C14	H33	1.091672
C14	H32	1.089780

Solvation input


CPCM Dielectric	-0.01952672Eh
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	-2002.87189135	Eh
Nuclear Repulsion	1523.01920833	Eh
Electronic Energy	-3525.89109967	Eh
One Electron Energy	-5789.63120006	Eh
Two Electron Energy	2263.74010039	Eh
Potential Energy	-4000.72299022	Eh
Kinetic Energy	1997.85109887	Eh
Virial Ratio	2.00251310
Dispersion correction	-0.015216808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.36301	7.53320	0.17019
y	-0.60913	0.26613	-0.34300
z	-3.53832	2.35836	-1.17996
μ [Debye]			3.15317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87189135	Eh
Final Single Point Energy	-2002.88710815
CPCM Dielectric	-0.01952672	Eh
Nuclear Repulsion	1523.01920833	Eh
Dispersion correction	-0.015216808	Eh

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