Disulfoton_CONF139_water

Title:	Disulfoton_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384523
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_CONF139_water
S	0.342189	-1.090146	-1.619580
S	-3.197196	-1.898178	0.951974
S	-0.544758	1.984736	-0.390175
P	0.845523	0.671388	-0.618009
O	1.460416	0.271690	0.808501
O	2.083209	1.066151	-1.556511
C	-1.377938	-1.317828	-1.033176
C	-1.472635	-1.770657	0.409637
C	2.560204	-0.658487	0.950823
C	2.620905	2.407154	-1.587835
C	-3.595340	-0.147945	1.245912
C	2.105359	-1.917505	1.644209
C	3.304208	2.802428	-0.301985
C	-2.923950	0.440368	2.470263
H	-1.793093	-2.071801	-1.701974
H	-1.910736	-0.384369	-1.211790
H	-0.936570	-1.103301	1.084040
H	-1.032107	-2.761033	0.527353
H	3.007925	-0.889651	-0.017917
H	3.315803	-0.139114	1.540182
H	3.328166	2.396172	-2.414776
H	1.819681	3.104553	-1.839039
H	-3.356486	0.432965	0.353576
H	-4.680713	-0.120258	1.354525
H	1.651963	-1.703162	2.612294
H	1.392776	-2.477732	1.039053
H	2.972390	-2.556156	1.816845
H	4.069418	2.080858	-0.014682
H	3.793765	3.765641	-0.450087
H	2.600434	2.917687	0.522398
H	-3.201859	-0.101329	3.374294
H	-1.837249	0.428356	2.385534
H	-3.224858	1.482296	2.595438

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	2.087940
S1	C7	1.831542
S2	C11	1.818855
S2	C8	1.812319
S3	P4	1.926051
P4	O6	1.602651
P4	O5	1.603990
O5	C9	1.447418
O6	C10	1.445125
C7	C8	1.515167
C7	H16	1.089551
C7	H15	1.090009
C8	H18	1.090306
C8	H17	1.089747
C9	H20	1.089964
C9	H19	1.091947
C9	C12	1.507579
C10	H21	1.088196
C10	H22	1.091526
C10	C13	1.508826
C11	H23	1.091225
C11	H24	1.091145
C11	C14	1.515227
C12	H27	1.090606
C12	H25	1.090275
C12	H26	1.089882
C13	H29	1.090587
C13	H28	1.090299
C13	H30	1.090041
C14	H32	1.090065
C14	H31	1.089927
C14	H33	1.091709

Solvation input


CPCM Dielectric	-0.01999524Eh
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	-2002.87314019	Eh
Nuclear Repulsion	1562.84411328	Eh
Electronic Energy	-3565.71725347	Eh
One Electron Energy	-5868.93687518	Eh
Two Electron Energy	2303.21962171	Eh
Potential Energy	-4000.71357547	Eh
Kinetic Energy	1997.84043529	Eh
Virial Ratio	2.00251907
Dispersion correction	-0.017432200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33790	-3.47271	1.86518
y	0.96824	-1.18271	-0.21446
z	11.88976	-11.69342	0.19633
μ [Debye]			4.79818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87314019	Eh
Final Single Point Energy	-2002.89057239
CPCM Dielectric	-0.01999524	Eh
Nuclear Repulsion	1562.84411328	Eh
Dispersion correction	-0.017432200	Eh

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