Disulfoton_CONF153_water

Title:	Disulfoton_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384517
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_CONF153_water
S	0.223496	-1.743390	-0.732793
S	-3.935437	-0.170651	-0.641756
S	0.391675	0.818311	1.517437
P	1.127429	0.012115	-0.075291
O	2.666254	-0.432963	-0.002981
O	1.136231	0.923430	-1.389559
C	-1.514443	-1.451078	-0.241527
C	-2.203587	-0.421842	-1.111548
C	3.175216	-1.210050	1.100775
C	1.338083	2.353830	-1.336291
C	-3.748723	0.742973	0.924385
C	4.667592	-1.021844	1.168894
C	2.749950	2.734113	-0.967779
C	-3.990339	-0.103184	2.157455
H	-1.517322	-1.171854	0.810538
H	-1.994831	-2.424580	-0.334513
H	-2.212059	-0.747232	-2.152287
H	-1.691067	0.540222	-1.075789
H	2.702635	-0.882192	2.029159
H	2.916461	-2.258321	0.939395
H	1.093072	2.697855	-2.339727
H	0.616991	2.791406	-0.643371
H	-2.749036	1.180334	0.936425
H	-4.454409	1.572912	0.892346
H	5.160002	-1.348278	0.253280
H	4.929503	0.019299	1.356499
H	5.062028	-1.619466	1.990655
H	2.990115	2.482008	0.065331
H	3.478583	2.258750	-1.624160
H	2.859294	3.813898	-1.075247
H	-3.286125	-0.931331	2.224464
H	-3.879298	0.503984	3.057358
H	-4.997278	-0.519158	2.161733

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	1.829541
S1	P4	2.081154
S2	C11	1.822737
S2	C8	1.811934
S3	P4	1.930821
P4	O5	1.603529
P4	O6	1.599335
O5	C9	1.442631
O6	C10	1.445554
C7	H15	1.088492
C7	H16	1.089553
C7	C8	1.513665
C8	H17	1.090453
C8	H18	1.090652
C9	C12	1.505738
C9	H19	1.092117
C9	H20	1.091728
C10	H22	1.091597
C10	C13	1.507907
C10	H21	1.088700
C11	H23	1.091240
C11	H24	1.089871
C11	C14	1.514867
C12	H26	1.089849
C12	H27	1.089965
C12	H25	1.089668
C13	H30	1.090615
C13	H28	1.090208
C13	H29	1.089822
C14	H32	1.091242
C14	H31	1.089144
C14	H33	1.089486

Solvation input


CPCM Dielectric	-0.01760678Eh
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	-2002.87298118	Eh
Nuclear Repulsion	1534.32347271	Eh
Electronic Energy	-3537.19645389	Eh
One Electron Energy	-5811.96217499	Eh
Two Electron Energy	2274.76572111	Eh
Potential Energy	-4000.74157133	Eh
Kinetic Energy	1997.86859016	Eh
Virial Ratio	2.00250486
Dispersion correction	-0.015467144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85734	-2.88238	0.97497
y	5.70464	-5.46970	0.23494
z	6.56976	-6.35869	0.21107
μ [Debye]			2.60495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87298118	Eh
Final Single Point Energy	-2002.88844832
CPCM Dielectric	-0.01760678	Eh
Nuclear Repulsion	1534.32347271	Eh
Dispersion correction	-0.015467144	Eh

Report data

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