Disulfoton_CONF2_water

Title:	Disulfoton_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384511
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_CONF2_water
S	0.320304	-0.527889	-1.699055
S	-3.511662	-1.647641	0.248338
S	-0.117436	1.970895	0.579787
P	1.021165	0.552333	-0.051647
O	1.328892	-0.493751	1.115009
O	2.484723	0.942999	-0.568251
C	-1.458520	-0.654681	-1.297755
C	-1.745717	-1.615043	-0.162071
C	2.144395	-1.673140	0.940478
C	2.804512	2.238002	-1.116150
C	-3.671980	-0.091586	1.178705
C	3.519448	-1.472726	1.527773
C	2.218133	2.456276	-2.488423
C	-3.042769	-0.127963	2.557296
H	-1.925111	-0.996554	-2.221880
H	-1.822737	0.351736	-1.092108
H	-1.177985	-1.368177	0.734000
H	-1.469408	-2.631447	-0.443336
H	1.615477	-2.474993	1.453966
H	2.202862	-1.949935	-0.114286
H	2.473761	3.011559	-0.420876
H	3.891955	2.260377	-1.149684
H	-3.264578	0.728343	0.585244
H	-4.746486	0.082601	1.252635
H	4.075907	-2.406892	1.449185
H	4.082199	-0.704560	0.998759
H	3.468109	-1.204043	2.582805
H	2.525493	1.677893	-3.186314
H	1.129214	2.496195	-2.466772
H	2.575985	3.411996	-2.872098
H	-3.193855	0.828252	3.061376
H	-3.487119	-0.907638	3.175083
H	-1.967972	-0.300684	2.510573

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	P4	2.090942
S1	C7	1.827931
S2	C8	1.813301
S2	C11	1.820053
S3	P4	1.925471
P4	O6	1.600469
P4	O5	1.596895
O5	C9	1.444460
O6	C10	1.442044
C7	C8	1.514779
C7	H15	1.090225
C7	H16	1.089872
C8	H17	1.089131
C8	H18	1.090199
C9	H20	1.092044
C9	H19	1.089216
C9	C12	1.508593
C10	H22	1.088190
C10	H21	1.091418
C10	C13	1.508183
C11	H24	1.091041
C11	C14	1.515831
C11	H23	1.091080
C12	H25	1.090178
C12	H27	1.089917
C12	H26	1.089322
C13	H29	1.089866
C13	H28	1.089680
C13	H30	1.090259
C14	H33	1.089589
C14	H31	1.091454
C14	H32	1.089496

Solvation input


CPCM Dielectric	-0.01860895Eh
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	-2002.87290725	Eh
Nuclear Repulsion	1555.05505740	Eh
Electronic Energy	-3557.92796465	Eh
One Electron Energy	-5853.40757399	Eh
Two Electron Energy	2295.47960935	Eh
Potential Energy	-4000.73429187	Eh
Kinetic Energy	1997.86138462	Eh
Virial Ratio	2.00250844
Dispersion correction	-0.016465759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86759	-2.46428	1.40331
y	-0.96072	0.48291	-0.47781
z	3.87635	-4.51949	-0.64314
μ [Debye]			4.10735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87290725	Eh
Final Single Point Energy	-2002.88937301
CPCM Dielectric	-0.01860895	Eh
Nuclear Repulsion	1555.0550574	Eh
Dispersion correction	-0.016465759	Eh

Report data

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