Disulfoton_CONF181_water

Title:	Disulfoton_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384513
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_CONF181_water
S	0.398534	-1.470653	-1.131470
S	-3.762322	-1.080185	0.352086
S	0.544058	0.810221	1.435945
P	1.258589	0.201682	-0.250971
O	2.802413	-0.226674	-0.252821
O	1.194799	1.260185	-1.449074
C	-1.378951	-1.022554	-1.047066
C	-2.029857	-1.586105	0.198899
C	3.469541	-0.768745	0.905825
C	1.343306	2.679863	-1.235326
C	-3.552136	0.687312	0.737499
C	3.078403	-2.198082	1.186333
C	2.745358	3.068422	-0.837522
C	-4.814750	1.231308	1.376658
H	-1.829903	-1.437248	-1.947918
H	-1.471354	0.061237	-1.109190
H	-1.487442	-1.280523	1.094253
H	-2.028730	-2.676333	0.166965
H	4.529967	-0.694969	0.671866
H	3.270314	-0.130473	1.768264
H	1.071630	3.127685	-2.189553
H	0.617017	3.008434	-0.489852
H	-2.703134	0.791242	1.414933
H	-3.318208	1.241556	-0.171976
H	3.691286	-2.574508	2.005898
H	2.034696	-2.287094	1.488042
H	3.247922	-2.838956	0.321355
H	3.482459	2.700240	-1.550880
H	2.814931	4.156213	-0.817667
H	3.006467	2.705169	0.156673
H	-4.696556	2.295518	1.582470
H	-5.681039	1.117809	0.724301
H	-5.032112	0.728997	2.318832

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	1.835039
S1	P4	2.076458
S2	C11	1.821199
S2	C8	1.811313
S3	P4	1.930430
P4	O6	1.599984
P4	O5	1.602150
O5	C9	1.442692
O6	C10	1.443339
C7	H16	1.089496
C7	H15	1.089432
C7	C8	1.514496
C8	H18	1.090696
C8	H17	1.090529
C9	C12	1.508204
C9	H19	1.088431
C9	H20	1.091276
C10	H22	1.091415
C10	C13	1.508302
C10	H21	1.088532
C11	H23	1.091111
C11	C14	1.516130
C11	H24	1.090437
C12	H26	1.090081
C12	H25	1.090417
C12	H27	1.089790
C13	H29	1.090194
C13	H30	1.090208
C13	H28	1.089842
C14	H32	1.090371
C14	H31	1.090354
C14	H33	1.089612

Solvation input


CPCM Dielectric	-0.01807576Eh
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	-2002.87164677	Eh
Nuclear Repulsion	1533.50608949	Eh
Electronic Energy	-3536.37773625	Eh
One Electron Energy	-5810.42220621	Eh
Two Electron Energy	2274.04446995	Eh
Potential Energy	-4000.73938939	Eh
Kinetic Energy	1997.86774262	Eh
Virial Ratio	2.00250462
Dispersion correction	-0.015234579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33538	2.30358	0.96819
y	7.39319	-6.62501	0.76818
z	4.85241	-5.08963	-0.23722
μ [Debye]			3.19880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87164677	Eh
Final Single Point Energy	-2002.88688134
CPCM Dielectric	-0.01807576	Eh
Nuclear Repulsion	1533.50608949	Eh
Dispersion correction	-0.015234579	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License