Disulfoton_CONF500_water

Title:	Disulfoton_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384456
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_CONF500_water
S	-0.238332	-0.519645	-2.101480
S	-3.508726	-1.755476	0.642996
S	-0.062079	1.799654	0.389535
P	0.883141	0.479144	-0.657863
O	1.608176	-0.670977	0.193983
O	2.023328	0.981676	-1.663146
C	-1.857884	-0.649292	-1.268166
C	-1.879429	-1.675821	-0.153380
C	1.606759	-0.752517	1.631291
C	3.365699	1.313145	-1.242724
C	-3.448871	-0.278487	1.703822
C	2.820498	-0.083261	2.224251
C	3.454269	2.655619	-0.559728
C	-2.558177	-0.432773	2.920473
H	-2.550896	-0.929629	-2.061582
H	-2.134817	0.345121	-0.919527
H	-1.122471	-1.473622	0.604885
H	-1.677800	-2.672000	-0.548063
H	0.690417	-0.313256	2.028948
H	1.592492	-1.817126	1.860637
H	3.761139	0.520240	-0.606358
H	3.944606	1.313770	-2.164684
H	-3.148263	0.582605	1.104787
H	-4.482742	-0.103831	2.005752
H	2.804014	-0.211810	3.306898
H	3.746097	-0.520881	1.850174
H	2.827854	0.987103	2.017377
H	3.019389	3.445062	-1.171927
H	2.962882	2.659499	0.412061
H	4.506141	2.895657	-0.402535
H	-2.898964	-1.246631	3.559846
H	-1.522104	-0.629760	2.643859
H	-2.567451	0.486338	3.509449

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	1.825971
S1	P4	2.083101
S2	C8	1.815260
S2	C11	1.819459
S3	P4	1.932416
P4	O6	1.600987
P4	O5	1.604399
O5	C9	1.439620
O6	C10	1.445194
C7	H15	1.090121
C7	C8	1.515577
C7	H16	1.089540
C8	H17	1.090337
C8	H18	1.090322
C9	H19	1.091221
C9	H20	1.089126
C9	C12	1.507537
C10	C13	1.508829
C10	H22	1.088643
C10	H21	1.090886
C11	H24	1.091126
C11	C14	1.515711
C11	H23	1.091186
C12	H26	1.090036
C12	H25	1.090377
C12	H27	1.090197
C13	H29	1.088967
C13	H30	1.090304
C13	H28	1.089554
C14	H33	1.091670
C14	H31	1.089632
C14	H32	1.090306

Solvation input


CPCM Dielectric	-0.02121253Eh
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	-2002.87146415	Eh
Nuclear Repulsion	1556.29079767	Eh
Electronic Energy	-3559.16226181	Eh
One Electron Energy	-5855.53749337	Eh
Two Electron Energy	2296.37523155	Eh
Potential Energy	-4000.71199619	Eh
Kinetic Energy	1997.84053205	Eh
Virial Ratio	2.00251819
Dispersion correction	-0.017384717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30972	-5.78029	1.52943
y	2.14411	-2.40618	-0.26206
z	16.44244	-15.37543	1.06700
μ [Debye]			4.78664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87146415	Eh
Final Single Point Energy	-2002.88884886
CPCM Dielectric	-0.02121253	Eh
Nuclear Repulsion	1556.29079767	Eh
Dispersion correction	-0.017384717	Eh

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