Disulfoton_CONF837_water

Title:	Disulfoton_CONF837_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384409
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_CONF837_water
S	-0.383758	-0.400742	-2.080898
S	-2.020889	-1.839141	0.704667
S	-0.316946	1.793906	0.564789
P	0.624278	0.468496	-0.481048
O	1.303568	-0.728320	0.338838
O	1.845441	1.015571	-1.370171
C	-2.142054	-0.287590	-1.623836
C	-2.680555	-1.532455	-0.949118
C	1.269951	-0.862618	1.770790
C	2.971818	1.662406	-0.743994
C	-2.986503	-0.635255	1.663538
C	2.521291	-0.299844	2.397580
C	3.736779	2.406870	-1.807081
C	-2.631021	-0.737850	3.134067
H	-2.660852	-0.131261	-2.571510
H	-2.292786	0.610716	-1.023656
H	-2.460417	-2.416380	-1.548622
H	-3.769112	-1.456902	-0.886992
H	0.380970	-0.372522	2.169161
H	1.176236	-1.930506	1.965187
H	2.619273	2.350386	0.028524
H	3.599973	0.907849	-0.266423
H	-2.774384	0.368923	1.295175
H	-4.047749	-0.838365	1.511048
H	2.490930	-0.476198	3.473754
H	3.420078	-0.779354	2.008322
H	2.602249	0.776534	2.238982
H	4.106005	1.735722	-2.582566
H	3.124885	3.179144	-2.273279
H	4.598631	2.893285	-1.350176
H	-2.831078	-1.733682	3.530821
H	-1.580154	-0.506974	3.310523
H	-3.225697	-0.026423	3.708042

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	1.820251
S1	P4	2.081161
S2	C8	1.806715
S2	C11	1.816916
S3	P4	1.932974
P4	O5	1.601879
P4	O6	1.606571
O5	C9	1.438629
O6	C10	1.441949
C7	H16	1.090821
C7	H15	1.091639
C7	C8	1.514898
C8	H17	1.090500
C8	H18	1.092943
C9	H19	1.090496
C9	H20	1.089476
C9	C12	1.508454
C10	H22	1.091792
C10	H21	1.092881
C10	C13	1.506501
C11	H24	1.091215
C11	C14	1.516360
C11	H23	1.090440
C12	H26	1.090536
C12	H27	1.091007
C12	H25	1.090951
C13	H28	1.090020
C13	H29	1.090028
C13	H30	1.090023
C14	H32	1.090304
C14	H31	1.090467
C14	H33	1.090511

Solvation input


CPCM Dielectric	-0.02037529Eh
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	-2002.87099067	Eh
Nuclear Repulsion	1583.70789832	Eh
Electronic Energy	-3586.57888900	Eh
One Electron Energy	-5911.49987144	Eh
Two Electron Energy	2324.92098244	Eh
Potential Energy	-4000.73468476	Eh
Kinetic Energy	1997.86369409	Eh
Virial Ratio	2.00250633
Dispersion correction	-0.016533137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77227	-2.94353	-0.17126
y	1.40162	-1.53606	-0.13444
z	12.29049	-11.71692	0.57357
μ [Debye]			1.55940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87099067	Eh
Final Single Point Energy	-2002.88752381
CPCM Dielectric	-0.02037529	Eh
Nuclear Repulsion	1583.70789832	Eh
Dispersion correction	-0.016533137	Eh

Report data

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