Disulfoton_CONF141_gas

Title:	Disulfoton_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384808
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_CONF141_gas
S	-0.245893	-0.169114	-1.936893
S	-1.942434	-1.745230	0.726373
S	0.072539	1.585198	0.982359
P	0.872730	0.332339	-0.246417
O	1.382733	-1.058907	0.334411
O	2.227452	0.830385	-0.954263
C	-1.965092	0.078786	-1.404021
C	-2.618838	-1.174085	-0.848527
C	1.602119	-1.268276	1.731973
C	2.289018	2.108982	-1.590407
C	-2.720541	-0.582791	1.882690
C	2.891492	-0.635744	2.204928
C	3.738106	2.438879	-1.853444
C	-4.199148	-0.834279	2.111871
H	-2.491073	0.401499	-2.305105
H	-1.993321	0.910505	-0.697941
H	-2.497701	-2.002799	-1.547073
H	-3.694119	-1.006796	-0.747023
H	0.749771	-0.886184	2.297984
H	1.624981	-2.350626	1.851800
H	1.719849	2.076755	-2.523677
H	1.830165	2.864383	-0.946764
H	-2.162928	-0.704576	2.812696
H	-2.523075	0.437867	1.552848
H	3.066675	-0.898695	3.248704
H	3.742483	-0.983836	1.620651
H	2.846471	0.451254	2.140429
H	4.304383	2.496025	-0.924699
H	4.206733	1.696707	-2.498458
H	3.807170	3.407055	-2.349445
H	-4.599804	-0.117497	2.830832
H	-4.778277	-0.726427	1.194288
H	-4.374156	-1.837312	2.498069

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	1.816880
S1	P4	2.088177
S2	C11	1.814878
S2	C8	1.806665
S3	P4	1.928692
P4	O6	1.607597
P4	O5	1.591549
O5	C9	1.430086
O6	C10	1.429433
C7	H16	1.091376
C7	H15	1.092132
C7	C8	1.518434
C8	H17	1.090600
C8	H18	1.092940
C9	H19	1.092181
C9	H20	1.089203
C9	C12	1.512040
C10	C13	1.509264
C10	H22	1.093368
C10	H21	1.093611
C11	H24	1.090656
C11	C14	1.517250
C11	H23	1.091181
C12	H25	1.090551
C12	H27	1.089840
C12	H26	1.089373
C13	H28	1.089267
C13	H30	1.090024
C13	H29	1.089254
C14	H32	1.090404
C14	H33	1.088968
C14	H31	1.091424

Total SCF energy

	Value	Units
Total Energy	-2002.86443116	Eh
Nuclear Repulsion	1582.91084425	Eh
Electronic Energy	-3585.77527541	Eh
One Electron Energy	-5909.33786822	Eh
Two Electron Energy	2323.56259281	Eh
Potential Energy	-4000.78254456	Eh
Kinetic Energy	1997.91811340	Eh
Virial Ratio	2.00247574
Dispersion correction	-0.015674588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04733	1.73491	-0.31242
y	2.68056	-2.46040	0.22016
z	6.67429	-6.82365	-0.14935
μ [Debye]			1.04301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86443116	Eh
Final Single Point Energy	-2002.88010574
Nuclear Repulsion	1582.91084425	Eh
Dispersion correction	-0.015674588	Eh

Report data

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