Disulfoton_CONF959_water

Title:	Disulfoton_CONF959_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384394
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_CONF959_water
S	-0.156421	0.154448	-1.372016
S	-3.262932	-0.967405	1.611342
S	0.729190	2.006479	1.343915
P	1.289887	0.733551	0.017352
O	1.873278	-0.586951	0.697342
O	2.490716	1.146641	-0.955743
C	-1.670442	0.149588	-0.347458
C	-1.695596	-0.956199	0.689917
C	2.379634	-1.706063	-0.065167
C	2.503562	2.399154	-1.673821
C	-4.181772	-2.293759	0.775534
C	1.962983	-2.982775	0.617872
C	3.936015	2.828631	-1.859175
C	-4.547839	-2.011884	-0.667634
H	-2.477150	0.031452	-1.069272
H	-1.773770	1.131227	0.111822
H	-0.903078	-0.811706	1.424331
H	-1.543769	-1.935448	0.233678
H	1.995587	-1.683929	-1.087386
H	3.465039	-1.614367	-0.110935
H	2.009008	2.251018	-2.634644
H	1.944057	3.151532	-1.113943
H	-3.612241	-3.220322	0.860276
H	-5.083357	-2.420892	1.377724
H	2.323451	-3.026366	1.645527
H	0.878143	-3.095131	0.621161
H	2.387459	-3.829760	0.078507
H	3.955971	3.763662	-2.418682
H	4.428768	3.000037	-0.902373
H	4.507818	2.090828	-2.421814
H	-5.147628	-2.833349	-1.063544
H	-5.129272	-1.095142	-0.759213
H	-3.665132	-1.922590	-1.300955

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	1.828114
S1	P4	2.087465
S2	C8	1.818156
S2	C11	1.817156
S3	P4	1.922107
P4	O6	1.599859
P4	O5	1.595762
O5	C9	1.445762
O6	C10	1.443811
C7	H16	1.088683
C7	H15	1.088921
C7	C8	1.516425
C8	H17	1.090104
C8	H18	1.090933
C9	H20	1.090232
C9	H19	1.092206
C9	C12	1.506696
C10	C13	1.506894
C10	H22	1.092054
C10	H21	1.090738
C11	H23	1.090901
C11	H24	1.091628
C11	C14	1.515319
C12	H26	1.090648
C12	H27	1.090173
C12	H25	1.089914
C13	H29	1.089796
C13	H28	1.089830
C13	H30	1.089897
C14	H33	1.090064
C14	H32	1.089434
C14	H31	1.091465

Solvation input


CPCM Dielectric	-0.02295136Eh
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	-2002.87423519	Eh
Nuclear Repulsion	1512.60835337	Eh
Electronic Energy	-3515.48258856	Eh
One Electron Energy	-5768.47383452	Eh
Two Electron Energy	2252.99124596	Eh
Potential Energy	-4000.73088826	Eh
Kinetic Energy	1997.85665307	Eh
Virial Ratio	2.00251148
Dispersion correction	-0.014817513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74849	2.90417	0.15568
y	-12.17968	10.53334	-1.64635
z	-8.57043	6.26382	-2.30660
μ [Debye]			7.21401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87423519	Eh
Final Single Point Energy	-2002.8890527
CPCM Dielectric	-0.02295136	Eh
Nuclear Repulsion	1512.60835337	Eh
Dispersion correction	-0.014817513	Eh

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