Disulfoton_CONF485_water

Title:	Disulfoton_CONF485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384457
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_CONF485_water
S	0.348266	-1.361801	-1.362560
S	-3.673859	0.373204	-0.582257
S	0.393789	-0.600356	1.984980
P	1.254263	-0.429005	0.270823
O	2.688276	-1.119907	0.094935
O	1.445200	1.120504	-0.095165
C	-1.415061	-1.169294	-0.915776
C	-1.934447	0.245230	-1.077699
C	3.686499	-1.090713	1.138480
C	2.085914	1.549059	-1.318168
C	-3.484489	0.475863	1.224297
C	4.226232	0.291657	1.414214
C	1.106816	2.293221	-2.188715
C	-4.851106	0.570610	1.874990
H	-1.544396	-1.542103	0.099773
H	-1.935841	-1.849615	-1.589785
H	-1.874526	0.556362	-2.120786
H	-1.356369	0.960467	-0.491329
H	3.266013	-1.534822	2.042539
H	4.475528	-1.747040	0.776977
H	2.913808	2.191449	-1.019064
H	2.512937	0.701853	-1.858563
H	-2.950564	-0.402402	1.588215
H	-2.882337	1.353551	1.464072
H	3.485246	0.942681	1.877691
H	5.062576	0.204632	2.108230
H	4.596471	0.768267	0.506458
H	0.313988	1.639375	-2.551422
H	0.654298	3.131117	-1.658532
H	1.635012	2.691735	-3.055291
H	-5.458489	-0.309271	1.662798
H	-4.741266	0.644761	2.957085
H	-5.397965	1.450978	1.536680

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	1.829207
S1	P4	2.087793
S2	C11	1.819351
S2	C8	1.813117
S3	P4	1.925646
P4	O5	1.601460
P4	O6	1.603553
O5	C9	1.444399
O6	C10	1.445652
C7	C8	1.515539
C7	H16	1.090109
C7	H15	1.089520
C8	H18	1.090673
C8	H17	1.090149
C9	C12	1.509400
C9	H19	1.091496
C9	H20	1.088125
C10	H21	1.089742
C10	C13	1.506739
C10	H22	1.091849
C11	H24	1.091062
C11	C14	1.516582
C11	H23	1.090349
C12	H27	1.090071
C12	H26	1.090276
C12	H25	1.089818
C13	H30	1.090302
C13	H29	1.089925
C13	H28	1.089792
C14	H32	1.090180
C14	H33	1.090209
C14	H31	1.090014

Solvation input


CPCM Dielectric	-0.02029380Eh
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	-2002.87294645	Eh
Nuclear Repulsion	1540.99328915	Eh
Electronic Energy	-3543.86623560	Eh
One Electron Energy	-5825.23981640	Eh
Two Electron Energy	2281.37358080	Eh
Potential Energy	-4000.72743594	Eh
Kinetic Energy	1997.85448949	Eh
Virial Ratio	2.00251192
Dispersion correction	-0.016298061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54395	2.12008	1.57614
y	10.67261	-10.03916	0.63345
z	1.04401	-1.83037	-0.78637
μ [Debye]			4.75787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87294645	Eh
Final Single Point Energy	-2002.88924451
CPCM Dielectric	-0.0202938	Eh
Nuclear Repulsion	1540.99328915	Eh
Dispersion correction	-0.016298061	Eh

Report data

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