Disulfoton_CONF208_gas

Title:	Disulfoton_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384795
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_CONF208_gas
S	0.018058	-0.543203	-2.009452
S	-3.457097	-1.716912	0.489384
S	-0.007439	1.732953	0.523092
P	1.009568	0.423202	-0.462037
O	1.607926	-0.787815	0.393812
O	2.321170	0.950428	-1.216987
C	-1.670401	-0.632524	-1.316566
C	-1.805756	-1.703504	-0.251848
C	2.265557	-0.564087	1.649361
C	2.280764	2.164156	-1.982647
C	-3.329650	-0.307528	1.630638
C	2.083393	-1.791161	2.508333
C	2.876265	3.313904	-1.204458
C	-2.417289	-0.550911	2.818110
H	-2.319478	-0.845419	-2.166019
H	-1.927786	0.356443	-0.938195
H	-1.054245	-1.583912	0.528488
H	-1.648514	-2.691738	-0.685243
H	3.323149	-0.370995	1.457496
H	1.843883	0.316633	2.140617
H	2.851947	1.962777	-2.889035
H	1.255525	2.393703	-2.285859
H	-3.020906	0.585356	1.084664
H	-4.354079	-0.133459	1.963515
H	2.485023	-2.680945	2.025041
H	2.607826	-1.656222	3.454215
H	1.030685	-1.964842	2.730652
H	2.278966	3.541959	-0.322970
H	3.895653	3.092498	-0.889878
H	2.905322	4.204359	-1.833272
H	-2.717352	-1.439486	3.371586
H	-1.379231	-0.671250	2.508527
H	-2.444977	0.303565	3.495945

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	P4	2.076421
S1	C7	1.827283
S2	C8	1.810119
S2	C11	1.817984
S3	P4	1.928790
P4	O6	1.602566
P4	O5	1.599085
O5	C9	1.434899
O6	C10	1.435620
C7	H15	1.090044
C7	C8	1.516227
C7	H16	1.089710
C8	H18	1.090487
C8	H17	1.089952
C9	H20	1.093073
C9	H19	1.092061
C9	C12	1.508883
C10	H21	1.090111
C10	H22	1.093501
C10	C13	1.510669
C11	C14	1.517145
C11	H23	1.091170
C11	H24	1.091129
C12	H26	1.089923
C12	H27	1.089855
C12	H25	1.089309
C13	H30	1.090487
C13	H29	1.089556
C13	H28	1.088943
C14	H33	1.091034
C14	H32	1.089903
C14	H31	1.089008

Total SCF energy

	Value	Units
Total Energy	-2002.86760472	Eh
Nuclear Repulsion	1553.10141068	Eh
Electronic Energy	-3555.96901540	Eh
One Electron Energy	-5849.09934760	Eh
Two Electron Energy	2293.13033221	Eh
Potential Energy	-4000.77118975	Eh
Kinetic Energy	1997.90358503	Eh
Virial Ratio	2.00248461
Dispersion correction	-0.016279527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21740	-2.38381	0.83358
y	2.14807	-1.87042	0.27766
z	12.41234	-12.29258	0.11975
μ [Debye]			2.25389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86760472	Eh
Final Single Point Energy	-2002.88388425
Nuclear Repulsion	1553.10141068	Eh
Dispersion correction	-0.016279527	Eh

Report data

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