Disulfoton_CONF358_gas

Title:	Disulfoton_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384774
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_CONF358_gas
S	0.449217	-1.234822	-1.374689
S	-3.788180	-0.110461	-0.594142
S	0.338179	-0.292313	1.923360
P	1.190519	-0.096378	0.214093
O	2.726179	-0.545620	0.080953
O	1.164387	1.443464	-0.244775
C	-1.316723	-1.302592	-0.898489
C	-2.051683	0.009268	-1.093818
C	3.654785	-0.281414	1.148027
C	1.741322	1.886271	-1.480535
C	-3.642936	0.006404	1.214279
C	3.917014	-1.538275	1.941989
C	0.675884	2.473796	-2.375312
C	-3.245408	1.381149	1.717313
H	-1.365037	-1.645759	0.134605
H	-1.743951	-2.081566	-1.530176
H	-2.053985	0.289734	-2.148039
H	-1.569561	0.821983	-0.550402
H	4.563913	0.082975	0.669211
H	3.281258	0.512493	1.799777
H	2.491586	2.635653	-1.222987
H	2.259894	1.072440	-1.993785
H	-4.632639	-0.268598	1.582667
H	-2.950220	-0.753532	1.579385
H	4.665659	-1.338790	2.709201
H	3.008772	-1.881034	2.435570
H	4.291793	-2.337929	1.304015
H	0.129496	3.271365	-1.873375
H	1.137779	2.892758	-3.269711
H	-0.034440	1.711052	-2.691393
H	-3.260934	1.400883	2.808099
H	-2.232553	1.642388	1.413030
H	-3.926832	2.147892	1.350974

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	2.090409
S1	C7	1.830274
S2	C8	1.810920
S2	C11	1.818004
S3	P4	1.920018
P4	O5	1.605552
P4	O6	1.606971
O5	C9	1.439014
O6	C10	1.433888
C7	H15	1.089670
C7	H16	1.090116
C7	C8	1.516343
C8	H17	1.090893
C8	H18	1.090068
C9	H19	1.090210
C9	C12	1.509582
C9	H20	1.092972
C10	H21	1.091238
C10	H22	1.093007
C10	C13	1.510288
C11	H24	1.091174
C11	H23	1.091260
C11	C14	1.516903
C12	H27	1.089457
C12	H25	1.090357
C12	H26	1.089041
C13	H29	1.090333
C13	H30	1.089149
C13	H28	1.089310
C14	H33	1.089237
C14	H32	1.089362
C14	H31	1.091075

Total SCF energy

	Value	Units
Total Energy	-2002.86439162	Eh
Nuclear Repulsion	1555.20051485	Eh
Electronic Energy	-3558.06490647	Eh
One Electron Energy	-5853.31689207	Eh
Two Electron Energy	2295.25198560	Eh
Potential Energy	-4000.74608361	Eh
Kinetic Energy	1997.88169199	Eh
Virial Ratio	2.00249399
Dispersion correction	-0.016746371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90412	0.19080	1.09492
y	7.89196	-7.41950	0.47246
z	1.71881	-2.15190	-0.43309
μ [Debye]			3.22483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86439162	Eh
Final Single Point Energy	-2002.88113799
Nuclear Repulsion	1555.20051485	Eh
Dispersion correction	-0.016746371	Eh

Report data

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