Disulfoton_CONF724_water

Title:	Disulfoton_CONF724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384426
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_CONF724_water
S	-0.381363	-1.371704	-0.319521
S	-3.145721	0.613315	-0.885512
S	1.395247	0.472464	1.935344
P	1.133621	-0.009322	0.084946
O	2.363785	-0.707547	-0.671216
O	0.817343	1.201422	-0.910676
C	-1.619777	-0.910808	0.933696
C	-2.315977	0.415430	0.708451
C	3.107519	-1.776371	-0.048011
C	1.353645	2.526038	-0.704341
C	-4.344541	-0.750348	-0.852746
C	4.419090	-1.267894	0.493255
C	2.843581	2.599203	-0.928627
C	-5.351303	-0.677867	0.276892
H	-1.136124	-0.912844	1.911408
H	-2.329988	-1.738636	0.929212
H	-1.606487	1.241848	0.774119
H	-3.028717	0.561890	1.522730
H	2.516439	-2.246487	0.740809
H	3.265009	-2.521224	-0.826383
H	0.821733	3.148766	-1.421505
H	1.089578	2.867081	0.298403
H	-4.850884	-0.688048	-1.817531
H	-3.815254	-1.704831	-0.845096
H	4.989986	-2.106757	0.892399
H	5.017068	-0.798281	-0.287258
H	4.267025	-0.550457	1.298798
H	3.401313	2.037102	-0.178923
H	3.118922	2.234083	-1.917761
H	3.156939	3.641171	-0.857633
H	-5.907573	0.258780	0.252960
H	-6.066844	-1.497437	0.191577
H	-4.876182	-0.765083	1.254189

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	1.821166
S1	P4	2.077223
S2	C8	1.807858
S2	C11	1.815990
S3	P4	1.929906
P4	O5	1.603933
P4	O6	1.599124
O5	C9	1.443575
O6	C10	1.443884
C7	H16	1.090742
C7	H15	1.090800
C7	C8	1.514707
C8	H17	1.091171
C8	H18	1.092016
C9	C12	1.507228
C9	H20	1.088794
C9	H19	1.092072
C10	H21	1.088598
C10	H22	1.091576
C10	C13	1.508498
C11	H23	1.091364
C11	H24	1.091440
C11	C14	1.514894
C12	H27	1.089376
C12	H25	1.090380
C12	H26	1.089640
C13	H29	1.089730
C13	H30	1.090381
C13	H28	1.090449
C14	H31	1.089641
C14	H32	1.091317
C14	H33	1.090163

Solvation input


CPCM Dielectric	-0.02170777Eh
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	-2002.87227821	Eh
Nuclear Repulsion	1545.78136030	Eh
Electronic Energy	-3548.65363851	Eh
One Electron Energy	-5835.45724480	Eh
Two Electron Energy	2286.80360628	Eh
Potential Energy	-4000.73946685	Eh
Kinetic Energy	1997.86718864	Eh
Virial Ratio	2.00250522
Dispersion correction	-0.015539311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31069	2.08951	-0.22118
y	0.40683	-1.06510	-0.65826
z	1.60145	-1.30695	0.29451
μ [Debye]			1.91727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87227821	Eh
Final Single Point Energy	-2002.88781752
CPCM Dielectric	-0.02170777	Eh
Nuclear Repulsion	1545.7813603	Eh
Dispersion correction	-0.015539311	Eh

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