Disulfoton_CONF222_gas

Title:	Disulfoton_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384793
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_CONF222_gas
S	0.316818	-0.759244	-1.399520
S	-3.884476	-1.250718	-0.087631
S	-0.124159	1.152024	1.399429
P	1.025227	0.695443	-0.064883
O	2.459252	0.058999	0.287017
O	1.436051	1.966445	-0.933416
C	-1.495635	-0.529179	-1.259697
C	-2.092935	-1.474475	-0.236334
C	2.550672	-1.032567	1.210174
C	2.288940	1.912432	-2.084354
C	-3.954998	0.205662	0.998829
C	4.006220	-1.393358	1.380491
C	3.692668	2.358868	-1.746827
C	-3.644777	-0.101313	2.451215
H	-1.899766	-0.719743	-2.253175
H	-1.700649	0.510991	-1.011566
H	-1.614086	-1.338983	0.733574
H	-1.932677	-2.510793	-0.536558
H	2.104768	-0.736764	2.162664
H	1.981981	-1.884554	0.825814
H	2.288217	0.910979	-2.523209
H	1.836270	2.581997	-2.816140
H	-3.288571	0.980044	0.615463
H	-4.972203	0.585990	0.892880
H	4.578133	-0.557726	1.781799
H	4.094027	-2.225835	2.078352
H	4.455195	-1.699686	0.436345
H	3.693182	3.354005	-1.303731
H	4.177358	1.672428	-1.055205
H	4.289573	2.397924	-2.658608
H	-2.628319	-0.473974	2.572964
H	-3.728826	0.803221	3.055664
H	-4.331478	-0.845849	2.851410

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	2.097430
S1	C7	1.832339
S2	C8	1.811574
S2	C11	1.818354
S3	P4	1.916707
P4	O5	1.607894
P4	O6	1.593290
O5	C9	1.432513
O6	C10	1.433525
C7	C8	1.515791
C7	H15	1.089328
C7	H16	1.088831
C8	H17	1.090127
C8	H18	1.090767
C9	C12	1.509238
C9	H20	1.094086
C9	H19	1.092505
C10	H21	1.093390
C10	C13	1.511186
C10	H22	1.090293
C11	C14	1.516541
C11	H23	1.091220
C11	H24	1.091137
C12	H26	1.089834
C12	H25	1.089226
C12	H27	1.089416
C13	H28	1.089326
C13	H29	1.088331
C13	H30	1.090489
C14	H31	1.089443
C14	H32	1.091148
C14	H33	1.089058

Total SCF energy

	Value	Units
Total Energy	-2002.86616169	Eh
Nuclear Repulsion	1528.45920743	Eh
Electronic Energy	-3531.32536912	Eh
One Electron Energy	-5799.81134678	Eh
Two Electron Energy	2268.48597766	Eh
Potential Energy	-4000.75402579	Eh
Kinetic Energy	1997.88786409	Eh
Virial Ratio	2.00249178
Dispersion correction	-0.015147513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23017	-5.09801	1.13216
y	-1.44860	1.19788	-0.25073
z	3.82868	-4.33959	-0.51090
μ [Debye]			3.22085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86616169	Eh
Final Single Point Energy	-2002.8813092
Nuclear Repulsion	1528.45920743	Eh
Dispersion correction	-0.015147513	Eh

Report data

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