Disulfoton_CONF779_water

Title:	Disulfoton_CONF779_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384419
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_CONF779_water
S	0.242187	0.063927	1.890744
S	-3.694327	-0.934423	0.117887
S	3.175717	0.331727	0.464134
P	1.282699	0.358387	0.113721
O	0.720494	-0.663136	-0.981678
O	0.663371	1.678415	-0.547130
C	-1.504534	0.205353	1.341961
C	-2.097892	-1.135237	0.952656
C	1.411888	-1.882523	-1.322122
C	0.837654	2.962010	0.091759
C	-3.119904	-0.462098	-1.543096
C	1.326561	-2.935039	-0.245573
C	1.877992	3.778433	-0.632075
C	-2.580919	-1.621541	-2.357207
H	-1.555159	0.932036	0.532705
H	-2.040829	0.635005	2.187612
H	-2.275273	-1.745137	1.838684
H	-1.428067	-1.701361	0.307627
H	0.929581	-2.222516	-2.236759
H	2.451824	-1.649731	-1.556973
H	-0.137483	3.446235	0.060113
H	1.104702	2.835630	1.143671
H	-3.986029	-0.019039	-2.036533
H	-2.376078	0.331970	-1.450796
H	1.841073	-2.631874	0.666416
H	0.294113	-3.181637	0.001259
H	1.808965	-3.842849	-0.609099
H	1.616401	3.921087	-1.680466
H	1.944594	4.762863	-0.168111
H	2.861425	3.312800	-0.575689
H	-3.349378	-2.374216	-2.529758
H	-2.232929	-1.266829	-3.329052
H	-1.737354	-2.110662	-1.869053

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	1.836355
S1	P4	2.080188
S2	C11	1.819867
S2	C8	1.812669
S3	P4	1.925362
P4	O6	1.600864
P4	O5	1.599838
O5	C9	1.442509
O6	C10	1.444358
C7	H15	1.088819
C7	H16	1.089651
C7	C8	1.516843
C8	H18	1.088680
C8	H17	1.090178
C9	H20	1.091244
C9	H19	1.088474
C9	C12	1.507988
C10	H22	1.092614
C10	C13	1.507576
C10	H21	1.089205
C11	H24	1.091943
C11	H23	1.090850
C11	C14	1.515780
C12	H26	1.089810
C12	H27	1.090405
C12	H25	1.090117
C13	H30	1.089557
C13	H28	1.089910
C13	H29	1.090321
C14	H32	1.091513
C14	H31	1.089414
C14	H33	1.090475

Solvation input


CPCM Dielectric	-0.02128613Eh
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	-2002.87381037	Eh
Nuclear Repulsion	1563.77286328	Eh
Electronic Energy	-3566.64667365	Eh
One Electron Energy	-5870.26174511	Eh
Two Electron Energy	2303.61507146	Eh
Potential Energy	-4000.72820197	Eh
Kinetic Energy	1997.85439160	Eh
Virial Ratio	2.00251240
Dispersion correction	-0.017421048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.02445	6.01600	-1.00845
y	-2.35360	2.50788	0.15428
z	-10.94504	10.24633	-0.69871
μ [Debye]			3.14297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87381037	Eh
Final Single Point Energy	-2002.89123142
CPCM Dielectric	-0.02128613	Eh
Nuclear Repulsion	1563.77286328	Eh
Dispersion correction	-0.017421048	Eh

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