Disulfoton_CONF123_gas

Title:	Disulfoton_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384815
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_CONF123_gas
S	0.608137	-1.115746	-1.310768
S	-3.702173	-0.630232	-0.367276
S	0.410171	0.546631	1.651629
P	1.445593	0.245127	0.054965
O	2.932948	-0.303232	0.242752
O	1.830167	1.531696	-0.811971
C	-1.062179	-1.397150	-0.630380
C	-2.042381	-0.307308	-1.014630
C	3.300946	-1.122967	1.357801
C	0.866307	2.528543	-1.161159
C	-3.512652	-0.094004	1.359646
C	2.710357	-2.514986	1.305203
C	0.455581	2.415338	-2.611985
C	-3.448848	1.411611	1.532286
H	-0.982471	-1.506738	0.450241
H	-1.374341	-2.356904	-1.042789
H	-2.140380	-0.248950	-2.099529
H	-1.694254	0.666825	-0.668886
H	4.388540	-1.164305	1.317468
H	3.016400	-0.621818	2.285803
H	-0.001333	2.470831	-0.496885
H	1.347348	3.488174	-0.970095
H	-4.384651	-0.503619	1.872063
H	-2.636297	-0.572767	1.799190
H	2.927835	-3.010149	0.359890
H	3.139155	-3.113893	2.109294
H	1.630046	-2.501071	1.446839
H	1.319977	2.475727	-3.272157
H	-0.061710	1.478726	-2.814124
H	-0.216831	3.235991	-2.863480
H	-4.329040	1.894513	1.110251
H	-3.391080	1.668785	2.591180
H	-2.564007	1.832290	1.055603

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	2.102031
S1	C7	1.825396
S2	C11	1.818163
S2	C8	1.810596
S3	P4	1.926743
P4	O5	1.596304
P4	O6	1.598354
O5	C9	1.432034
O6	C10	1.429917
C7	H16	1.090254
C7	C8	1.515322
C7	H15	1.089084
C8	H17	1.090878
C8	H18	1.090718
C9	H20	1.092385
C9	H19	1.089126
C9	C12	1.513036
C10	H21	1.094253
C10	H22	1.090320
C10	C13	1.512087
C11	C14	1.516823
C11	H24	1.091060
C11	H23	1.091209
C12	H25	1.089082
C12	H27	1.089645
C12	H26	1.090468
C13	H28	1.089337
C13	H30	1.090348
C13	H29	1.088895
C14	H33	1.089560
C14	H32	1.091207
C14	H31	1.089057

Total SCF energy

	Value	Units
Total Energy	-2002.86385898	Eh
Nuclear Repulsion	1562.23642002	Eh
Electronic Energy	-3565.10027899	Eh
One Electron Energy	-5867.24052088	Eh
Two Electron Energy	2302.14024189	Eh
Potential Energy	-4000.76245464	Eh
Kinetic Energy	1997.89859566	Eh
Virial Ratio	2.00248524
Dispersion correction	-0.016989115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53669	6.82236	0.28567
y	3.00851	-2.99288	0.01564
z	2.25086	-2.24548	0.00538
μ [Debye]			0.72733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86385898	Eh
Final Single Point Energy	-2002.88084809
Nuclear Repulsion	1562.23642002	Eh
Dispersion correction	-0.016989115	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License