Disulfoton_CONF298_gas

Title:	Disulfoton_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384782
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_CONF298_gas
S	-0.371514	0.637865	-1.455631
S	-3.209851	-0.874243	1.611796
S	1.426878	1.200436	1.390136
P	1.370002	0.382862	-0.351997
O	1.557755	-1.206067	-0.391123
O	2.485032	0.868349	-1.398146
C	-1.630397	0.579052	-0.132200
C	-1.797937	-0.799046	0.478357
C	2.581358	-1.836812	0.394955
C	3.086973	2.166465	-1.331709
C	-4.589371	-1.006621	0.437996
C	1.973082	-2.533431	1.589275
C	2.158208	3.268010	-1.789020
C	-4.693993	-2.358532	-0.243773
H	-2.543677	0.908167	-0.629767
H	-1.377546	1.317903	0.627766
H	-0.925069	-1.050304	1.081208
H	-1.882868	-1.565884	-0.292427
H	3.076701	-2.545553	-0.269249
H	3.329482	-1.108969	0.719495
H	3.433427	2.354902	-0.312835
H	3.960852	2.099982	-1.979249
H	-5.481504	-0.810883	1.034856
H	-4.531419	-0.198361	-0.294018
H	1.512339	-1.813900	2.265381
H	1.221030	-3.260732	1.283474
H	2.748997	-3.065053	2.141297
H	1.769295	3.076076	-2.788340
H	1.316541	3.390309	-1.108212
H	2.704905	4.211060	-1.813856
H	-5.555652	-2.384703	-0.912954
H	-3.811372	-2.579356	-0.843808
H	-4.807079	-3.156511	0.488204

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	1.827489
S1	P4	2.077477
S2	C8	1.812137
S2	C11	1.816151
S3	P4	1.925276
P4	O6	1.604187
P4	O5	1.600462
O5	C9	1.436496
O6	C10	1.432429
C7	C8	1.516576
C7	H16	1.089671
C7	H15	1.090857
C8	H17	1.090164
C8	H18	1.090579
C9	H20	1.093056
C9	H19	1.090342
C9	C12	1.510522
C10	C13	1.511668
C10	H21	1.092540
C10	H22	1.089675
C11	C14	1.517702
C11	H23	1.091080
C11	H24	1.092011
C12	H27	1.090594
C12	H25	1.089554
C12	H26	1.089983
C13	H29	1.089431
C13	H30	1.090338
C13	H28	1.089373
C14	H32	1.089874
C14	H31	1.091304
C14	H33	1.088737

Total SCF energy

	Value	Units
Total Energy	-2002.86511300	Eh
Nuclear Repulsion	1526.39810862	Eh
Electronic Energy	-3529.26322162	Eh
One Electron Energy	-5795.81606685	Eh
Two Electron Energy	2266.55284523	Eh
Potential Energy	-4000.76575241	Eh
Kinetic Energy	1997.90063941	Eh
Virial Ratio	2.00248485
Dispersion correction	-0.015169474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40965	6.54652	0.13686
y	-6.22709	5.99180	-0.23530
z	-1.33871	0.57341	-0.76530
μ [Debye]			2.06461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.865113	Eh
Final Single Point Energy	-2002.88028247
Nuclear Repulsion	1526.39810862	Eh
Dispersion correction	-0.015169474	Eh

Report data

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