Disulfoton_CONF289_water

Title:	Disulfoton_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384498
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_CONF289_water
S	0.307172	-1.780758	-0.769000
S	-3.877901	-0.316887	-0.465604
S	0.507244	0.663420	1.608564
P	1.189510	-0.036474	-0.055314
O	2.740442	-0.440448	-0.081595
O	1.117521	0.947439	-1.313111
C	-1.422337	-1.564395	-0.215462
C	-2.161489	-0.509241	-1.012905
C	3.324886	-1.252981	0.956354
C	1.253234	2.378774	-1.180928
C	-3.623635	0.460729	1.164961
C	4.808464	-0.993189	0.987033
C	2.651981	2.804346	-0.808568
C	-4.791661	1.366795	1.507909
H	-1.406902	-1.340101	0.851441
H	-1.879467	-2.545759	-0.346800
H	-2.199786	-0.784381	-2.067452
H	-1.667014	0.460843	-0.945802
H	2.870682	-1.004826	1.917966
H	3.112432	-2.301690	0.741324
H	0.975590	2.769510	-2.157796
H	0.525029	2.742274	-0.453958
H	-3.500572	-0.310054	1.926316
H	-2.695035	1.033660	1.123442
H	5.280671	-1.233103	0.034250
H	5.025508	0.045805	1.234645
H	5.262427	-1.622431	1.752287
H	2.919510	2.498984	0.203007
H	3.391888	2.407394	-1.503298
H	2.708440	3.892301	-0.847463
H	-4.650483	1.793409	2.501816
H	-4.877472	2.188594	0.797491
H	-5.738611	0.825403	1.515920

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	1.828775
S1	P4	2.080960
S2	C11	1.824303
S2	C8	1.811797
S3	P4	1.929722
P4	O5	1.602896
P4	O6	1.598537
O5	C9	1.441916
O6	C10	1.443818
C7	H16	1.090547
C7	H15	1.090334
C7	C8	1.515127
C8	H17	1.090522
C8	H18	1.090904
C9	C12	1.506465
C9	H19	1.092053
C9	H20	1.091405
C10	H22	1.091284
C10	C13	1.508727
C10	H21	1.088132
C11	C14	1.517516
C11	H24	1.091912
C11	H23	1.090373
C12	H26	1.089921
C12	H27	1.089790
C12	H25	1.090107
C13	H30	1.090113
C13	H28	1.090001
C13	H29	1.089809
C14	H31	1.090771
C14	H33	1.090818
C14	H32	1.089684

Solvation input


CPCM Dielectric	-0.01754922Eh
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	-2002.87345383	Eh
Nuclear Repulsion	1525.06091505	Eh
Electronic Energy	-3527.93436888	Eh
One Electron Energy	-5793.46133816	Eh
Two Electron Energy	2265.52696928	Eh
Potential Energy	-4000.72973397	Eh
Kinetic Energy	1997.85628014	Eh
Virial Ratio	2.00251128
Dispersion correction	-0.014894316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06097	-1.12649	0.93447
y	8.83006	-8.57981	0.25025
z	5.22548	-5.02608	0.19939
μ [Debye]			2.51063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87345383	Eh
Final Single Point Energy	-2002.88834814
CPCM Dielectric	-0.01754922	Eh
Nuclear Repulsion	1525.06091505	Eh
Dispersion correction	-0.014894316	Eh

Report data

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