Disulfoton_CONF211_water

Title:	Disulfoton_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384507
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_CONF211_water
S	0.285611	-1.775063	-0.981147
S	-3.878449	-0.316516	-0.441726
S	0.603678	0.420609	1.607075
P	1.205548	-0.104915	-0.148718
O	2.747461	-0.520230	-0.293422
O	1.080954	1.000933	-1.297129
C	-1.424792	-1.587765	-0.361001
C	-2.190611	-0.492048	-1.074543
C	3.361858	-1.418312	0.657405
C	1.225359	2.411492	-1.022091
C	-3.551714	0.479257	1.162113
C	4.210978	-0.654326	1.641266
C	2.638046	2.797745	-0.659739
C	-4.829060	1.091463	1.704921
H	-1.374532	-1.425500	0.715473
H	-1.887991	-2.559609	-0.532419
H	-2.276315	-0.718166	-2.137919
H	-1.687326	0.471891	-0.985791
H	2.602024	-2.008981	1.174423
H	3.964761	-2.106928	0.066991
H	0.912445	2.900630	-1.942568
H	0.524835	2.695918	-0.234938
H	-3.151048	-0.251400	1.865271
H	-2.791569	1.248222	1.014800
H	4.958305	-0.045322	1.132893
H	3.604746	-0.009009	2.275876
H	4.737489	-1.361029	2.283381
H	2.941680	2.391312	0.305496
H	3.350497	2.472151	-1.417397
H	2.697439	3.884269	-0.591574
H	-5.613310	0.344801	1.833874
H	-4.639807	1.539957	2.680539
H	-5.209068	1.871073	1.045081

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	1.828972
S1	P4	2.080533
S2	C8	1.811095
S2	C11	1.819975
S3	P4	1.929050
P4	O5	1.603409
P4	O6	1.599147
O5	C9	1.445028
O6	C10	1.444360
C7	H15	1.089795
C7	H16	1.090146
C7	C8	1.515327
C8	H17	1.090524
C8	H18	1.091032
C9	H20	1.089161
C9	C12	1.507535
C9	H19	1.092495
C10	C13	1.508700
C10	H21	1.088324
C10	H22	1.091440
C11	C14	1.516921
C11	H24	1.091251
C11	H23	1.090332
C12	H26	1.089349
C12	H25	1.089875
C12	H27	1.090392
C13	H30	1.090279
C13	H28	1.090440
C13	H29	1.089791
C14	H31	1.090496
C14	H33	1.089764
C14	H32	1.090318

Solvation input


CPCM Dielectric	-0.01765211Eh
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	-2002.87331099	Eh
Nuclear Repulsion	1532.38998690	Eh
Electronic Energy	-3535.26329789	Eh
One Electron Energy	-5808.13565248	Eh
Two Electron Energy	2272.87235459	Eh
Potential Energy	-4000.73419119	Eh
Kinetic Energy	1997.86088020	Eh
Virial Ratio	2.00250890
Dispersion correction	-0.015347731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76725	0.12434	0.89160
y	9.40839	-9.07227	0.33612
z	7.56878	-7.36270	0.20608
μ [Debye]			2.47795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87331099	Eh
Final Single Point Energy	-2002.88865872
CPCM Dielectric	-0.01765211	Eh
Nuclear Repulsion	1532.3899869	Eh
Dispersion correction	-0.015347731	Eh

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