Disulfoton_CONF631_water

Title:	Disulfoton_CONF631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384433
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_CONF631_water
S	0.171894	-1.492596	-0.767772
S	-2.765139	0.131313	-1.166786
S	0.906250	-0.726399	2.461375
P	1.086720	-0.224445	0.611865
O	2.569958	-0.164776	0.005927
O	0.566965	1.263659	0.365305
C	-1.380776	-1.908214	0.091962
C	-2.319470	-0.748446	0.355289
C	3.469811	-1.287564	0.110317
C	0.523334	1.898509	-0.933887
C	-3.327376	1.705434	-0.460140
C	4.881270	-0.780771	-0.025624
C	1.704879	2.813083	-1.139168
C	-4.624864	1.613033	0.318224
H	-1.129762	-2.396686	1.033751
H	-1.847637	-2.657240	-0.549267
H	-1.872514	-0.041913	1.056627
H	-3.211069	-1.156140	0.834648
H	3.327941	-1.783108	1.073286
H	3.231881	-2.003890	-0.677899
H	0.459688	1.146603	-1.722164
H	-0.408741	2.461157	-0.947534
H	-2.525401	2.110957	0.160441
H	-3.439057	2.378443	-1.311660
H	5.568171	-1.624651	0.035646
H	5.041973	-0.288777	-0.984934
H	5.133989	-0.083991	0.773324
H	1.573129	3.346632	-2.081081
H	1.777474	3.556915	-0.345666
H	2.645865	2.267897	-1.196094
H	-4.533370	0.950713	1.179141
H	-4.909453	2.598118	0.692119
H	-5.436544	1.243511	-0.307857

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	1.822818
S1	P4	2.085309
S2	C8	1.813645
S2	C11	1.814750
S3	P4	1.924893
P4	O5	1.603345
P4	O6	1.595428
O5	C9	1.442666
O6	C10	1.446664
C7	C8	1.515107
C7	H16	1.090951
C7	H15	1.090220
C8	H17	1.091253
C8	H18	1.091306
C9	H19	1.092246
C9	C12	1.505834
C9	H20	1.091338
C10	H21	1.091235
C10	C13	1.508189
C10	H22	1.088817
C11	H24	1.091100
C11	C14	1.515871
C11	H23	1.092123
C12	H26	1.090027
C12	H25	1.089826
C12	H27	1.089811
C13	H30	1.089001
C13	H28	1.090519
C13	H29	1.090047
C14	H31	1.090054
C14	H33	1.089655
C14	H32	1.091412

Solvation input


CPCM Dielectric	-0.02027614Eh
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	-2002.87169764	Eh
Nuclear Repulsion	1560.78956759	Eh
Electronic Energy	-3563.66126522	Eh
One Electron Energy	-5865.12573311	Eh
Two Electron Energy	2301.46446789	Eh
Potential Energy	-4000.73084460	Eh
Kinetic Energy	1997.85914696	Eh
Virial Ratio	2.00250896
Dispersion correction	-0.015899200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39829	2.25359	-0.14470
y	10.08177	-9.82930	0.25247
z	-4.76116	3.61459	-1.14657
μ [Debye]			3.00674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87169764	Eh
Final Single Point Energy	-2002.88759684
CPCM Dielectric	-0.02027614	Eh
Nuclear Repulsion	1560.78956759	Eh
Dispersion correction	-0.015899200	Eh

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