Disulfoton_CONF290_water

Title:	Disulfoton_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384497
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_CONF290_water
S	-0.738570	0.783805	-1.209076
S	-3.421809	-1.091629	0.036575
S	1.317848	1.655428	1.381717
P	1.032518	0.517437	-0.150099
O	1.032957	-1.059391	0.129482
O	2.129080	0.623660	-1.314893
C	-1.898738	1.258113	0.113419
C	-2.419292	0.110562	0.953671
C	2.153111	-1.672877	0.813174
C	2.886043	1.822412	-1.572546
C	-2.245632	-2.436072	-0.300446
C	1.776298	-2.049806	2.222300
C	2.063233	2.911878	-2.214371
C	-1.843002	-3.223487	0.929352
H	-2.715833	1.754845	-0.410254
H	-1.411098	2.005795	0.741348
H	-3.066616	0.534570	1.724070
H	-1.613049	-0.400225	1.481542
H	2.413300	-2.552017	0.225208
H	3.019815	-1.008771	0.809136
H	3.336738	2.170515	-0.641432
H	3.689434	1.502873	-2.233944
H	-2.765597	-3.081173	-1.010923
H	-1.378081	-2.032443	-0.819862
H	2.622262	-2.549175	2.695273
H	1.529625	-1.170643	2.816310
H	0.931004	-2.736822	2.242655
H	2.722150	3.742634	-2.468044
H	1.586641	2.570057	-3.132679
H	1.294068	3.294313	-1.543676
H	-1.353178	-2.595315	1.673591
H	-2.707651	-3.689576	1.400918
H	-1.140243	-4.012726	0.655874

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	2.080658
S1	C7	1.822073
S2	C8	1.814213
S2	C11	1.817829
S3	P4	1.929481
P4	O6	1.603271
P4	O5	1.601422
O5	C9	1.448635
O6	C10	1.440966
C7	H16	1.091383
C7	H15	1.090239
C7	C8	1.514554
C8	H18	1.090678
C8	H17	1.091937
C9	C12	1.506552
C9	H19	1.089169
C9	H20	1.091892
C10	H22	1.088572
C10	H21	1.091455
C10	C13	1.508606
C11	C14	1.514773
C11	H24	1.088740
C11	H23	1.091465
C12	H25	1.090288
C12	H26	1.089322
C12	H27	1.089462
C13	H28	1.090265
C13	H29	1.089620
C13	H30	1.089818
C14	H31	1.090146
C14	H32	1.089601
C14	H33	1.091585

Solvation input


CPCM Dielectric	-0.01778382Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87077173	Eh
Nuclear Repulsion	1575.58370390	Eh
Electronic Energy	-3578.45447564	Eh
One Electron Energy	-5894.70081414	Eh
Two Electron Energy	2316.24633851	Eh
Potential Energy	-4000.74105616	Eh
Kinetic Energy	1997.87028443	Eh
Virial Ratio	2.00250291
Dispersion correction	-0.017056861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.75973	-2.59036	1.16937
y	-8.53084	8.16235	-0.36849
z	4.13704	-4.22981	-0.09277
μ [Debye]			3.12528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87077173	Eh
Final Single Point Energy	-2002.8878286
CPCM Dielectric	-0.01778382	Eh
Nuclear Repulsion	1575.5837039	Eh
Dispersion correction	-0.017056861	Eh

Report data

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