Disulfoton_CONF626_water

Title:	Disulfoton_CONF626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384435
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_CONF626_water
S	-0.179200	-1.453688	-0.185477
S	-2.733862	0.753861	-0.866510
S	1.645432	0.452937	1.983477
P	1.326528	-0.065204	0.151256
O	2.562592	-0.733189	-0.621197
O	0.913753	1.107593	-0.852924
C	-1.433172	-0.905476	1.018879
C	-2.046805	0.460576	0.779504
C	3.591103	-1.481910	0.055923
C	1.435281	2.448793	-0.753112
C	-3.988026	-0.554016	-0.990316
C	3.131080	-2.855343	0.479087
C	0.435021	3.389508	-1.374341
C	-5.083534	-0.476086	0.053508
H	-0.990002	-0.937411	2.015853
H	-2.192448	-1.688439	0.983746
H	-1.308661	1.249826	0.932439
H	-2.814839	0.614617	1.540259
H	4.403997	-1.549393	-0.664407
H	3.949566	-0.909143	0.913349
H	1.604276	2.702769	0.294736
H	2.394586	2.491160	-1.271272
H	-4.407584	-0.433006	-1.990598
H	-3.501690	-1.530509	-0.977622
H	2.747420	-3.429741	-0.363787
H	3.981328	-3.396719	0.894115
H	2.361020	-2.809299	1.249197
H	0.250549	3.150835	-2.421814
H	-0.515055	3.371285	-0.838903
H	0.825849	4.405843	-1.327823
H	-5.589905	0.488495	0.024902
H	-5.828149	-1.253237	-0.128253
H	-4.697925	-0.627088	1.062452

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	1.823035
S1	P4	2.075691
S2	C8	1.807602
S2	C11	1.816259
S3	P4	1.930597
P4	O6	1.598191
P4	O5	1.603353
O5	C9	1.441149
O6	C10	1.442488
C7	H16	1.091222
C7	H15	1.091502
C7	C8	1.516557
C8	H17	1.091403
C8	H18	1.091949
C9	C12	1.508976
C9	H19	1.088221
C9	H20	1.091667
C10	H21	1.091352
C10	H22	1.091124
C10	C13	1.507113
C11	C14	1.515183
C11	H24	1.090973
C11	H23	1.091438
C12	H27	1.090038
C12	H26	1.090072
C12	H25	1.089754
C13	H28	1.090043
C13	H30	1.089884
C13	H29	1.090720
C14	H31	1.089792
C14	H32	1.091537
C14	H33	1.090625

Solvation input


CPCM Dielectric	-0.02110262Eh
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	-2002.87146238	Eh
Nuclear Repulsion	1558.45305292	Eh
Electronic Energy	-3561.32451530	Eh
One Electron Energy	-5860.84250664	Eh
Two Electron Energy	2299.51799134	Eh
Potential Energy	-4000.72931136	Eh
Kinetic Energy	1997.85784898	Eh
Virial Ratio	2.00250949
Dispersion correction	-0.015788981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.79348	9.46764	-0.32584
y	0.21619	-0.72803	-0.51184
z	-0.38266	0.55350	0.17084
μ [Debye]			1.60221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87146238	Eh
Final Single Point Energy	-2002.88725136
CPCM Dielectric	-0.02110262	Eh
Nuclear Repulsion	1558.45305292	Eh
Dispersion correction	-0.015788981	Eh

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