Disulfoton_CONF841_water

Title:	Disulfoton_CONF841_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384408
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_CONF841_water
S	-0.425393	-1.198531	-0.658864
S	-2.913708	1.159554	-0.618492
S	1.276839	-0.195290	2.135539
P	1.308828	-0.442812	0.222580
O	2.374385	-1.481157	-0.361475
O	1.686571	0.865607	-0.632165
C	-1.662765	-1.020301	0.663676
C	-2.215733	0.376726	0.853270
C	3.699233	-1.616626	0.203701
C	0.943145	2.087324	-0.474714
C	-4.187316	-0.031914	-1.115820
C	4.574098	-0.410031	-0.029230
C	1.643135	3.172821	-1.249735
C	-5.277235	-0.244576	-0.084075
H	-1.229475	-1.377375	1.598207
H	-2.448938	-1.724806	0.388872
H	-1.432669	1.052719	1.201213
H	-2.962900	0.334943	1.648818
H	3.610784	-1.837588	1.269020
H	4.111903	-2.495153	-0.288158
H	-0.073891	1.936445	-0.847828
H	0.883084	2.345790	0.585002
H	-4.606813	0.384379	-2.033206
H	-3.719770	-0.977864	-1.394543
H	4.624197	-0.146820	-1.085476
H	4.240909	0.460007	0.535990
H	5.585228	-0.647164	0.302952
H	2.653451	3.341843	-0.877292
H	1.694711	2.939561	-2.313096
H	1.085796	4.102867	-1.138680
H	-4.886409	-0.673713	0.838956
H	-5.776135	0.692056	0.163580
H	-6.027958	-0.935847	-0.470575

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	1.819881
S1	P4	2.087002
S2	C11	1.813562
S2	C8	1.807228
S3	P4	1.929171
P4	O5	1.598340
P4	O6	1.607868
O5	C9	1.446720
O6	C10	1.438772
C7	H16	1.090831
C7	H15	1.090225
C7	C8	1.514399
C8	H17	1.091430
C8	H18	1.092200
C9	H20	1.088132
C9	C12	1.508482
C9	H19	1.091582
C10	H22	1.092433
C10	C13	1.506303
C10	H21	1.093774
C11	H23	1.091272
C11	H24	1.091379
C11	C14	1.515799
C12	H25	1.089700
C12	H27	1.090395
C12	H26	1.089704
C13	H28	1.089964
C13	H29	1.089866
C13	H30	1.089929
C14	H33	1.091248
C14	H31	1.090362
C14	H32	1.089731

Solvation input


CPCM Dielectric	-0.02039824Eh
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	-2002.87141520	Eh
Nuclear Repulsion	1544.97886821	Eh
Electronic Energy	-3547.85028341	Eh
One Electron Energy	-5833.58750337	Eh
Two Electron Energy	2285.73721996	Eh
Potential Energy	-4000.73373785	Eh
Kinetic Energy	1997.86232265	Eh
Virial Ratio	2.00250723
Dispersion correction	-0.015627021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.73405	5.14940	-0.58465
y	6.53106	-6.67200	-0.14094
z	-2.14504	2.04590	-0.09914
μ [Debye]			1.54927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8714152	Eh
Final Single Point Energy	-2002.88704222
CPCM Dielectric	-0.02039824	Eh
Nuclear Repulsion	1544.97886821	Eh
Dispersion correction	-0.015627021	Eh

Report data

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