Disulfoton_CONF1004_water

Title:	Disulfoton_CONF1004_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384551
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_CONF1004_water
S	-0.110809	0.802017	1.191564
S	-3.377742	-1.254243	-1.016315
S	3.152131	0.800458	1.046998
P	1.565149	0.423084	0.024432
O	1.437558	-1.043690	-0.604410
O	1.343666	1.217669	-1.347134
C	-1.511404	0.471887	0.049626
C	-1.920211	-0.986963	0.028433
C	2.045810	-2.193180	0.020732
C	1.388325	2.660928	-1.376519
C	-4.709160	-0.708990	0.094681
C	1.395160	-2.584183	1.324340
C	2.709683	3.139731	-1.921159
C	-5.014467	-1.690190	1.208563
H	-1.259178	0.834373	-0.945668
H	-2.315552	1.103059	0.429603
H	-2.115048	-1.357549	1.035527
H	-1.129823	-1.604697	-0.394664
H	1.943290	-2.987826	-0.715794
H	3.110796	-1.999819	0.160805
H	0.562597	2.969199	-2.016277
H	1.201445	3.071830	-0.381489
H	-4.465691	0.277449	0.492554
H	-5.580641	-0.576528	-0.548153
H	1.854417	-3.509326	1.674124
H	1.540687	-1.832583	2.099935
H	0.326670	-2.763662	1.208815
H	3.535578	2.864471	-1.266197
H	2.901250	2.735313	-2.915109
H	2.690652	4.226906	-2.001757
H	-5.316253	-2.658468	0.810548
H	-4.153955	-1.845430	1.859694
H	-5.828883	-1.312325	1.829199

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	1.837029
S1	P4	2.077167
S2	C8	1.813101
S2	C11	1.817770
S3	P4	1.925244
P4	O5	1.600983
P4	O6	1.600504
O5	C9	1.442948
O6	C10	1.444249
C7	C8	1.515195
C7	H15	1.088864
C7	H16	1.090603
C8	H17	1.090657
C8	H18	1.088724
C9	H20	1.091423
C9	H19	1.088321
C9	C12	1.508517
C10	H21	1.089104
C10	H22	1.092634
C10	C13	1.507273
C11	H23	1.091165
C11	H24	1.090991
C11	C14	1.515486
C12	H26	1.089784
C12	H25	1.090484
C12	H27	1.089601
C13	H29	1.090041
C13	H30	1.090325
C13	H28	1.089425
C14	H32	1.090207
C14	H33	1.091441
C14	H31	1.089520

Solvation input


CPCM Dielectric	-0.02233510Eh
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	-2002.87359983	Eh
Nuclear Repulsion	1519.91576883	Eh
Electronic Energy	-3522.78936866	Eh
One Electron Energy	-5782.81916997	Eh
Two Electron Energy	2260.02980131	Eh
Potential Energy	-4000.73038593	Eh
Kinetic Energy	1997.85678609	Eh
Virial Ratio	2.00251110
Dispersion correction	-0.015454999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.20390	11.50901	-1.69489
y	-4.47753	4.47158	-0.00595
z	0.16393	-0.18806	-0.02413
μ [Debye]			4.30853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87359983	Eh
Final Single Point Energy	-2002.88905483
CPCM Dielectric	-0.0223351	Eh
Nuclear Repulsion	1519.91576883	Eh
Dispersion correction	-0.015454999	Eh

Report data

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