Disulfoton_CONF895_water

Title:	Disulfoton_CONF895_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384403
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_CONF895_water
S	-0.307404	0.038241	2.097644
S	-3.731817	-0.902585	-0.587035
S	2.966105	0.011027	1.723976
P	1.290340	0.033625	0.779684
O	0.983805	-1.198421	-0.191636
O	1.052676	1.262396	-0.226494
C	-1.767721	0.223196	0.997733
C	-2.296800	-1.111225	0.508369
C	1.989279	-1.781346	-1.052640
C	1.220287	2.626881	0.199486
C	-2.956857	-1.020103	-2.226803
C	2.287207	-0.936054	-2.266636
C	1.163249	3.509027	-1.020363
C	-1.976771	0.087638	-2.558904
H	-1.519175	0.898242	0.181073
H	-2.510378	0.728307	1.615558
H	-2.615840	-1.719797	1.354880
H	-1.536745	-1.678540	-0.026973
H	2.893387	-1.969515	-0.470467
H	1.571621	-2.743006	-1.343932
H	0.426787	2.881413	0.905808
H	2.178554	2.733034	0.712694
H	-2.481278	-1.998198	-2.315865
H	-3.793829	-1.010618	-2.927237
H	2.806094	-0.012188	-2.012785
H	2.937690	-1.504095	-2.932361
H	1.379000	-0.690462	-2.817602
H	1.275921	4.548769	-0.713884
H	1.967927	3.275959	-1.717707
H	0.209878	3.414430	-1.540411
H	-1.632306	-0.023050	-3.588777
H	-2.437520	1.070337	-2.462090
H	-1.094554	0.058903	-1.919863

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	1.837536
S1	P4	2.071189
S2	C8	1.817337
S2	C11	1.817474
S3	P4	1.923639
P4	O6	1.605851
P4	O5	1.598550
O5	C9	1.446412
O6	C10	1.439226
C7	H15	1.088299
C7	H16	1.090130
C7	C8	1.516602
C8	H18	1.089092
C8	H17	1.090288
C9	H20	1.088154
C9	H19	1.091670
C9	C12	1.508995
C10	H21	1.092392
C10	H22	1.092212
C10	C13	1.506475
C11	H23	1.091227
C11	H24	1.091430
C11	C14	1.515899
C12	H25	1.089593
C12	H27	1.090284
C12	H26	1.090407
C13	H28	1.089811
C13	H29	1.090007
C13	H30	1.090099
C14	H33	1.089727
C14	H32	1.089660
C14	H31	1.091580

Solvation input


CPCM Dielectric	-0.02085397Eh
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	-2002.87469676	Eh
Nuclear Repulsion	1553.92526570	Eh
Electronic Energy	-3556.79996246	Eh
One Electron Energy	-5850.62417983	Eh
Two Electron Energy	2293.82421737	Eh
Potential Energy	-4000.72334568	Eh
Kinetic Energy	1997.84864891	Eh
Virial Ratio	2.00251573
Dispersion correction	-0.017066964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44074	2.91679	-0.52395
y	5.85552	-5.32775	0.52777
z	-22.06058	20.02045	-2.04013
μ [Debye]			5.51940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87469676	Eh
Final Single Point Energy	-2002.89176373
CPCM Dielectric	-0.02085397	Eh
Nuclear Repulsion	1553.9252657	Eh
Dispersion correction	-0.017066964	Eh

Report data

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