Disulfoton_CONF709_water

Title:	Disulfoton_CONF709_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384427
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_CONF709_water
S	-0.245796	-1.391759	-0.157444
S	-3.060367	0.567125	-0.401457
S	1.702609	0.454104	1.968526
P	1.198073	0.067009	0.145436
O	2.354249	-0.462641	-0.831356
O	0.614511	1.307724	-0.683487
C	-1.394334	-1.038651	1.210075
C	-2.140792	0.278598	1.124340
C	3.529131	-1.151947	-0.360390
C	1.115040	2.649148	-0.501455
C	-4.312676	-0.743668	-0.292889
C	3.250408	-2.582961	0.026216
C	2.533811	2.825346	-0.985553
C	-5.349747	-0.541975	-1.382058
H	-0.838311	-1.089311	2.147259
H	-2.084824	-1.882869	1.201662
H	-1.455688	1.120235	1.233521
H	-2.826973	0.327551	1.973495
H	4.229283	-1.104605	-1.192701
H	3.962372	-0.598350	0.474585
H	0.431173	3.273545	-1.073676
H	1.022729	2.926490	0.550382
H	-3.838189	-1.719699	-0.402331
H	-4.779649	-0.708271	0.693076
H	4.194390	-3.067175	0.278006
H	2.600787	-2.652713	0.898797
H	2.797170	-3.141125	-0.792578
H	3.252855	2.291432	-0.363728
H	2.650584	2.497877	-2.018382
H	2.788069	3.884689	-0.941227
H	-6.087971	-1.343462	-1.345695
H	-5.877225	0.404080	-1.261940
H	-4.898622	-0.555215	-2.374745

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	1.820421
S1	P4	2.074728
S2	C8	1.804695
S2	C11	1.816107
S3	P4	1.930818
P4	O6	1.602196
P4	O5	1.603557
O5	C9	1.441284
O6	C10	1.443289
C7	H15	1.090890
C7	H16	1.090666
C7	C8	1.516475
C8	H17	1.090707
C8	H18	1.092843
C9	C12	1.508294
C9	H19	1.088667
C9	H20	1.091490
C10	H22	1.091696
C10	C13	1.509406
C10	H21	1.088569
C11	H24	1.091533
C11	H23	1.090758
C11	C14	1.517394
C12	H26	1.090078
C12	H25	1.090396
C12	H27	1.089677
C13	H29	1.089774
C13	H30	1.090330
C13	H28	1.090300
C14	H33	1.090466
C14	H32	1.089808
C14	H31	1.090265

Solvation input


CPCM Dielectric	-0.02131004Eh
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	-2002.87137212	Eh
Nuclear Repulsion	1549.72639247	Eh
Electronic Energy	-3552.59776460	Eh
One Electron Energy	-5843.51487394	Eh
Two Electron Energy	2290.91710935	Eh
Potential Energy	-4000.73788619	Eh
Kinetic Energy	1997.86651407	Eh
Virial Ratio	2.00250510
Dispersion correction	-0.015254505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14514	4.99657	-0.14857
y	-1.03525	0.53272	-0.50252
z	-2.93032	3.13750	0.20718
μ [Debye]			1.43229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87137212	Eh
Final Single Point Energy	-2002.88662663
CPCM Dielectric	-0.02131004	Eh
Nuclear Repulsion	1549.72639247	Eh
Dispersion correction	-0.015254505	Eh

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