Disulfoton_CONF1030_water

Title:	Disulfoton_CONF1030_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384544
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_CONF1030_water
S	0.027614	-0.143098	-1.464197
S	-3.233037	-0.752421	1.491450
S	0.797498	2.048744	1.016498
P	1.424344	0.615444	-0.103800
O	1.956976	-0.607268	0.772406
O	2.681426	0.875809	-1.060865
C	-1.534670	0.042056	-0.533892
C	-1.640256	-0.907467	0.642503
C	2.480067	-1.817871	0.179718
C	2.681864	1.883962	-2.094625
C	-4.323616	-1.650737	0.347633
C	2.028077	-2.993704	1.004381
C	3.269835	3.181796	-1.603228
C	-5.724746	-1.708486	0.926218
H	-2.306292	-0.157437	-1.278316
H	-1.627604	1.080989	-0.220608
H	-0.882121	-0.679096	1.392554
H	-1.491989	-1.942534	0.329644
H	2.131986	-1.925938	-0.849875
H	3.567181	-1.737973	0.160196
H	3.278804	1.464689	-2.902868
H	1.669633	2.032869	-2.477831
H	-4.335639	-1.152054	-0.622096
H	-3.926981	-2.656771	0.201578
H	2.366519	-2.917291	2.037573
H	0.941686	-3.088192	0.996622
H	2.447699	-3.906981	0.582395
H	3.338107	3.876294	-2.441316
H	2.648712	3.640819	-0.835446
H	4.273979	3.039883	-1.204296
H	-6.142294	-0.711811	1.069905
H	-6.384255	-2.248274	0.246457
H	-5.741770	-2.225136	1.885979

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	1.827698
S1	P4	2.092109
S2	C11	1.817870
S2	C8	1.811547
S3	P4	1.924150
P4	O6	1.601255
P4	O5	1.595763
O5	C9	1.445843
O6	C10	1.443964
C7	H16	1.089112
C7	H15	1.090580
C7	C8	1.515469
C8	H18	1.091434
C8	H17	1.090641
C9	H20	1.090221
C9	H19	1.092200
C9	C12	1.505638
C10	C13	1.507168
C10	H21	1.088753
C10	H22	1.092535
C11	C14	1.516991
C11	H24	1.091218
C11	H23	1.090506
C12	H26	1.090520
C12	H27	1.090059
C12	H25	1.089893
C13	H30	1.089767
C13	H29	1.089029
C13	H28	1.090587
C14	H33	1.090118
C14	H32	1.090137
C14	H31	1.090116

Solvation input


CPCM Dielectric	-0.02308072Eh
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	-2002.87363234	Eh
Nuclear Repulsion	1508.31637063	Eh
Electronic Energy	-3511.19000297	Eh
One Electron Energy	-5759.96135313	Eh
Two Electron Energy	2248.77135015	Eh
Potential Energy	-4000.72706453	Eh
Kinetic Energy	1997.85343219	Eh
Virial Ratio	2.00251280
Dispersion correction	-0.014406854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.03262	7.11490	0.08229
y	-10.30612	8.59452	-1.71160
z	-4.12565	1.78892	-2.33672
μ [Debye]			7.36535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87363234	Eh
Final Single Point Energy	-2002.8880392
CPCM Dielectric	-0.02308072	Eh
Nuclear Repulsion	1508.31637063	Eh
Dispersion correction	-0.014406854	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License