Disulfoton_CONF725_water

Title:	Disulfoton_CONF725_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384425
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_CONF725_water
S	-0.028214	-1.387551	-0.823981
S	-3.742407	0.544827	0.662431
S	1.183395	0.579036	1.682381
P	1.327430	0.044211	-0.165216
O	2.710542	-0.623507	-0.626017
O	1.177839	1.212718	-1.246561
C	-1.510775	-1.006344	0.173625
C	-2.189342	0.285963	-0.234177
C	3.289694	-1.712661	0.126276
C	1.696908	2.540646	-1.011865
C	-4.833511	-0.607277	-0.225642
C	4.418964	-1.222920	0.994455
C	3.204873	2.591379	-0.996474
C	-6.243005	-0.499677	0.324649
H	-1.226533	-0.997420	1.225187
H	-2.159762	-1.867187	0.008513
H	-2.382597	0.310037	-1.307755
H	-1.557165	1.142455	0.004437
H	2.525699	-2.213443	0.725177
H	3.643009	-2.428124	-0.614657
H	1.297304	3.136142	-1.830566
H	1.280933	2.927432	-0.079926
H	-4.816298	-0.356767	-1.287561
H	-4.463628	-1.627416	-0.117375
H	5.195422	-0.738442	0.403721
H	4.065360	-0.524773	1.751383
H	4.869966	-2.074397	1.504974
H	3.628121	2.070311	-0.137097
H	3.631334	2.171027	-1.906916
H	3.517090	3.634070	-0.932351
H	-6.903460	-1.179063	-0.214344
H	-6.284393	-0.766898	1.380658
H	-6.641231	0.508908	0.213204

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	1.827163
S1	P4	2.078866
S2	C8	1.811885
S2	C11	1.818385
S3	P4	1.928833
P4	O5	1.603491
P4	O6	1.599091
O5	C9	1.444859
O6	C10	1.444959
C7	H16	1.090641
C7	H15	1.089337
C7	C8	1.515524
C8	H18	1.090946
C8	H17	1.091099
C9	H19	1.092316
C9	H20	1.088899
C9	C12	1.506264
C10	C13	1.508897
C10	H21	1.088380
C10	H22	1.091398
C11	C14	1.516928
C11	H24	1.090513
C11	H23	1.091203
C12	H27	1.090434
C12	H26	1.088754
C12	H25	1.089299
C13	H30	1.090319
C13	H28	1.090495
C13	H29	1.089711
C14	H33	1.090068
C14	H32	1.090080
C14	H31	1.090082

Solvation input


CPCM Dielectric	-0.01977392Eh
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	-2002.87338638	Eh
Nuclear Repulsion	1505.95784538	Eh
Electronic Energy	-3508.83123177	Eh
One Electron Energy	-5755.48429593	Eh
Two Electron Energy	2246.65306416	Eh
Potential Energy	-4000.73907129	Eh
Kinetic Energy	1997.86568491	Eh
Virial Ratio	2.00250653
Dispersion correction	-0.014428974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14341	3.31618	0.17277
y	0.54713	-1.22747	-0.68034
z	-1.19955	0.16651	-1.03304
μ [Debye]			3.17458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87338638	Eh
Final Single Point Energy	-2002.88781536
CPCM Dielectric	-0.01977392	Eh
Nuclear Repulsion	1505.95784538	Eh
Dispersion correction	-0.014428974	Eh

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