Disulfoton_CONF588_water

Title:	Disulfoton_CONF588_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384440
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_CONF588_water
S	-0.041761	-0.421395	-1.999968
S	-3.401915	-1.714184	0.602058
S	0.167996	1.786057	0.582647
P	1.078111	0.461809	-0.487464
O	1.671415	-0.797983	0.298614
O	2.364280	0.948697	-1.309374
C	-1.687811	-0.527686	-1.210839
C	-1.772116	-1.639041	-0.184824
C	2.402234	-0.647552	1.537237
C	2.342483	2.192069	-2.046714
C	-3.304573	-0.250035	1.678716
C	2.335033	-1.953985	2.283639
C	3.103266	3.262889	-1.307218
C	-4.413185	-0.295604	2.712210
H	-2.378964	-0.706010	-2.034647
H	-1.918267	0.448530	-0.785150
H	-1.017391	-1.524455	0.594908
H	-1.605904	-2.607354	-0.658195
H	3.433066	-0.377437	1.302288
H	1.963464	0.159592	2.126971
H	2.801056	1.974615	-3.010316
H	1.313807	2.507360	-2.236246
H	-2.327331	-0.246338	2.164514
H	-3.381156	0.657975	1.080078
H	2.912604	-1.867901	3.203953
H	1.309140	-2.205799	2.553123
H	2.756064	-2.773623	1.701360
H	2.612930	3.527648	-0.371063
H	4.124826	2.949450	-1.091898
H	3.153664	4.158370	-1.927512
H	-5.399360	-0.321479	2.247433
H	-4.319631	-1.167337	3.359630
H	-4.369566	0.594910	3.339901

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	2.078901
S1	C7	1.828525
S2	C8	1.811374
S2	C11	1.820000
S3	P4	1.930565
P4	O6	1.602132
P4	O5	1.599064
O5	C9	1.445999
O6	C10	1.445724
C7	C8	1.514901
C7	H15	1.090024
C7	H16	1.089642
C8	H17	1.091202
C8	H18	1.090567
C9	H20	1.091690
C9	H19	1.091228
C9	C12	1.506121
C10	H21	1.089084
C10	H22	1.092477
C10	C13	1.507415
C11	H23	1.091336
C11	C14	1.516314
C11	H24	1.090282
C12	H25	1.089943
C12	H26	1.090178
C12	H27	1.090010
C13	H30	1.090500
C13	H29	1.090042
C13	H28	1.089455
C14	H31	1.090517
C14	H33	1.090373
C14	H32	1.089873

Solvation input


CPCM Dielectric	-0.01759358Eh
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	-2002.87379175	Eh
Nuclear Repulsion	1523.87176556	Eh
Electronic Energy	-3526.74555730	Eh
One Electron Energy	-5791.09058129	Eh
Two Electron Energy	2264.34502398	Eh
Potential Energy	-4000.73037155	Eh
Kinetic Energy	1997.85657980	Eh
Virial Ratio	2.00251130
Dispersion correction	-0.014689424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06475	0.89392	0.95867
y	1.94360	-1.53654	0.40706
z	11.54522	-11.44909	0.09613
μ [Debye]			2.65857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87379175	Eh
Final Single Point Energy	-2002.88848117
CPCM Dielectric	-0.01759358	Eh
Nuclear Repulsion	1523.87176556	Eh
Dispersion correction	-0.014689424	Eh

Report data

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