Disulfoton_CONF996_water

Title:	Disulfoton_CONF996_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384388
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_CONF996_water
S	0.049949	-0.402168	-1.179643
S	-3.692767	0.105007	1.135908
S	1.108135	0.255344	2.011195
P	1.544220	0.219349	0.136032
O	2.727493	-0.749954	-0.338128
O	2.070963	1.642521	-0.351614
C	-1.446509	0.360695	-0.445937
C	-2.141666	-0.590631	0.506524
C	2.792581	-2.124626	0.099889
C	2.330401	1.971700	-1.735320
C	-4.794284	-0.145689	-0.289333
C	3.864863	-2.290071	1.145752
C	1.349788	3.016527	-2.200200
C	-5.188332	-1.592003	-0.512382
H	-2.077025	0.605993	-1.300324
H	-1.178173	1.296188	0.043036
H	-1.511388	-0.779247	1.375755
H	-2.334802	-1.552988	0.031119
H	1.822638	-2.453508	0.480186
H	3.013092	-2.712216	-0.790380
H	3.354098	2.342537	-1.772406
H	2.279787	1.083430	-2.367467
H	-5.675338	0.461492	-0.075641
H	-4.333477	0.280579	-1.181698
H	4.835860	-1.959461	0.776549
H	3.626456	-1.734832	2.052690
H	3.949171	-3.344847	1.408329
H	0.326914	2.638685	-2.185723
H	1.399025	3.913809	-1.583392
H	1.587950	3.302220	-3.224988
H	-5.852013	-1.670624	-1.375216
H	-4.322831	-2.224473	-0.710749
H	-5.711941	-1.997054	0.353094

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	1.832941
S1	P4	2.085697
S2	C11	1.818653
S2	C8	1.812719
S3	P4	1.925539
P4	O6	1.593950
P4	O5	1.601409
O5	C9	1.444236
O6	C10	1.445790
C7	H16	1.089149
C7	H15	1.089816
C7	C8	1.515073
C8	H18	1.090616
C8	H17	1.090133
C9	H20	1.089250
C9	H19	1.092510
C9	C12	1.506980
C10	H21	1.089427
C10	H22	1.091419
C10	C13	1.506446
C11	H23	1.091141
C11	H24	1.091037
C11	C14	1.515536
C12	H25	1.090160
C12	H27	1.090233
C12	H26	1.089800
C13	H30	1.090198
C13	H29	1.089950
C13	H28	1.090525
C14	H32	1.090165
C14	H31	1.091392
C14	H33	1.089624

Solvation input


CPCM Dielectric	-0.02329315Eh
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	-2002.87275612	Eh
Nuclear Repulsion	1506.43946529	Eh
Electronic Energy	-3509.31222141	Eh
One Electron Energy	-5756.15964159	Eh
Two Electron Energy	2246.84742018	Eh
Potential Energy	-4000.72781655	Eh
Kinetic Energy	1997.85506043	Eh
Virial Ratio	2.00251154
Dispersion correction	-0.014501105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.47232	7.29974	-0.17258
y	-4.31202	3.58179	-0.73023
z	-9.91720	7.23059	-2.68661
μ [Debye]			7.09015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87275612	Eh
Final Single Point Energy	-2002.88725723
CPCM Dielectric	-0.02329315	Eh
Nuclear Repulsion	1506.43946529	Eh
Dispersion correction	-0.014501105	Eh

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