Disulfoton_CONF617_water

Title:	Disulfoton_CONF617_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384437
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_CONF617_water
S	0.028817	0.002896	-1.410631
S	-3.406641	-0.725630	1.320412
S	0.939948	1.916137	1.258900
P	1.425025	0.483080	0.069682
O	1.750172	-0.856496	0.877989
O	2.738026	0.678648	-0.827036
C	-1.541167	0.197348	-0.495527
C	-1.784269	-0.892745	0.529671
C	2.100861	-2.110989	0.249544
C	3.207206	1.974966	-1.254006
C	-4.494614	-1.342751	0.000195
C	3.585801	-2.361874	0.324140
C	2.370406	2.571847	-2.357408
C	-5.933842	-1.320977	0.479283
H	-2.300425	0.181101	-1.278851
H	-1.553436	1.187059	-0.038579
H	-1.052957	-0.835205	1.336592
H	-1.697636	-1.883699	0.080876
H	1.549254	-2.874741	0.796016
H	1.748396	-2.135839	-0.783640
H	3.248515	2.641413	-0.390601
H	4.226895	1.799984	-1.591850
H	-4.385838	-0.723500	-0.890885
H	-4.190931	-2.358065	-0.259779
H	3.943460	-2.347423	1.353521
H	3.795575	-3.350143	-0.086098
H	4.154416	-1.635120	-0.254421
H	2.842226	3.497967	-2.687442
H	2.300799	1.906390	-3.217689
H	1.362385	2.816699	-2.022519
H	-6.073901	-1.945364	1.362114
H	-6.261357	-0.309853	0.722496
H	-6.590210	-1.701422	-0.303935

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	1.827588
S1	P4	2.090765
S2	C8	1.812537
S2	C11	1.818652
S3	P4	1.924368
P4	O6	1.601974
P4	O5	1.597981
O5	C9	1.446264
O6	C10	1.443216
C7	H16	1.090174
C7	H15	1.091024
C7	C8	1.516058
C8	H17	1.090527
C8	H18	1.091289
C9	C12	1.507831
C9	H20	1.091933
C9	H19	1.089137
C10	H22	1.088358
C10	H21	1.091479
C10	C13	1.507978
C11	C14	1.517029
C11	H24	1.091179
C11	H23	1.090563
C12	H25	1.089841
C12	H26	1.090402
C12	H27	1.089141
C13	H30	1.090050
C13	H28	1.090520
C13	H29	1.089845
C14	H31	1.090351
C14	H33	1.090407
C14	H32	1.090317

Solvation input


CPCM Dielectric	-0.02194467Eh
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	-2002.87258761	Eh
Nuclear Repulsion	1510.03560600	Eh
Electronic Energy	-3512.90819361	Eh
One Electron Energy	-5763.44860486	Eh
Two Electron Energy	2250.54041125	Eh
Potential Energy	-4000.71718688	Eh
Kinetic Energy	1997.84459927	Eh
Virial Ratio	2.00251671
Dispersion correction	-0.014552961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94494	6.15600	0.21105
y	-8.21097	6.81537	-1.39560
z	-7.86298	5.65761	-2.20538
μ [Debye]			6.65540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87258761	Eh
Final Single Point Energy	-2002.88714057
CPCM Dielectric	-0.02194467	Eh
Nuclear Repulsion	1510.035606	Eh
Dispersion correction	-0.014552961	Eh

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