Disulfoton_CONF294_water

Title:	Disulfoton_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384495
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_CONF294_water
S	-0.069088	0.410032	-1.873693
S	-3.424893	-1.727232	0.098082
S	0.062620	1.606252	1.332808
P	1.008746	0.780928	-0.128025
O	1.645736	-0.660864	0.171052
O	2.207272	1.708087	-0.632589
C	-1.714216	-0.003658	-1.189732
C	-1.775220	-1.386632	-0.575172
C	2.419450	-0.896150	1.371495
C	3.149222	1.306433	-1.655670
C	-3.312046	-0.850172	1.689346
C	1.605737	-1.648243	2.394311
C	3.024165	2.211033	-2.855159
C	-2.528818	-1.607198	2.742713
H	-2.388078	0.072357	-2.043077
H	-1.984833	0.778043	-0.480407
H	-1.034755	-1.513009	0.215554
H	-1.574616	-2.148826	-1.328213
H	3.284134	-1.476672	1.052093
H	2.789941	0.044819	1.783429
H	4.138977	1.385910	-1.207058
H	3.003989	0.261401	-1.937386
H	-2.884477	0.139453	1.519689
H	-4.341859	-0.694139	2.012905
H	2.241472	-1.891892	3.246153
H	0.770397	-1.050527	2.757155
H	1.219934	-2.583529	1.988345
H	2.053679	2.110345	-3.341454
H	3.170305	3.256396	-2.583733
H	3.790575	1.943994	-3.582717
H	-3.007555	-2.555014	2.986743
H	-1.509495	-1.817859	2.416845
H	-2.461476	-1.017232	3.658723

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	1.829040
S1	P4	2.084861
S2	C11	1.820464
S2	C8	1.814029
S3	P4	1.926226
P4	O6	1.597083
P4	O5	1.604359
O5	C9	1.447431
O6	C10	1.447512
C7	H16	1.089694
C7	H15	1.089984
C7	C8	1.514603
C8	H18	1.090070
C8	H17	1.090645
C9	H20	1.091960
C9	H19	1.089358
C9	C12	1.507954
C10	H21	1.089580
C10	C13	1.507552
C10	H22	1.092039
C11	H23	1.091309
C11	H24	1.090666
C11	C14	1.515294
C12	H26	1.089364
C12	H25	1.090485
C12	H27	1.090143
C13	H29	1.089868
C13	H30	1.089970
C13	H28	1.090167
C14	H32	1.090682
C14	H33	1.091636
C14	H31	1.089539

Solvation input


CPCM Dielectric	-0.02131975Eh
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	-2002.87202969	Eh
Nuclear Repulsion	1551.25244862	Eh
Electronic Energy	-3554.12447831	Eh
One Electron Energy	-5845.71038677	Eh
Two Electron Energy	2291.58590846	Eh
Potential Energy	-4000.72563263	Eh
Kinetic Energy	1997.85360295	Eh
Virial Ratio	2.00251191
Dispersion correction	-0.016750587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28951	-2.58454	1.70496
y	-7.57463	6.69193	-0.88270
z	6.52197	-6.88535	-0.36339
μ [Debye]			4.96667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87202969	Eh
Final Single Point Energy	-2002.88878027
CPCM Dielectric	-0.02131975	Eh
Nuclear Repulsion	1551.25244862	Eh
Dispersion correction	-0.016750587	Eh

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