Demeton-S-methyl_CONF40_water

Title:	Demeton-S-methyl_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385272
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF40_water
S	0.068036	0.759916	1.021309
S	-1.926060	-0.013337	-1.648186
P	1.634745	-0.491467	0.499996
O	2.913293	0.395266	0.851771
O	1.717410	-0.579080	-1.085142
O	1.559838	-1.848651	1.091828
C	-1.312175	-0.432817	1.075630
C	-1.652674	-1.108493	-0.238090
C	-3.323906	0.992515	-1.073572
C	-4.577937	0.199616	-0.765408
C	3.303637	0.615057	2.214804
C	1.766645	0.573728	-1.932698
H	-2.154276	0.153839	1.444772
H	-1.094159	-1.186611	1.831637
H	-2.532390	-1.732527	-0.069107
H	-0.857591	-1.788896	-0.545255
H	-3.017199	1.592136	-0.214886
H	-3.507679	1.693976	-1.888978
H	-4.432911	-0.486472	0.069273
H	-5.388330	0.876519	-0.489759
H	-4.901958	-0.380820	-1.628861
H	2.675533	1.375101	2.679127
H	4.332026	0.965321	2.194522
H	3.251697	-0.303902	2.797531
H	1.623062	0.220050	-2.949954
H	2.734687	1.067866	-1.859029
H	0.971258	1.278311	-1.689975

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	P3	2.071788
S1	C7	1.824978
S2	C9	1.815459
S2	C8	1.806233
P3	O4	1.595220
P3	O5	1.589708
P3	O6	1.482506
O4	C11	1.434760
O5	C12	1.431692
C7	H14	1.089625
C7	C8	1.516027
C7	H13	1.090672
C8	H16	1.090622
C8	H15	1.091730
C9	H18	1.091195
C9	C10	1.515337
C9	H17	1.091309
C10	H20	1.091291
C10	H19	1.090157
C10	H21	1.089700
C11	H23	1.086591
C11	H22	1.089852
C11	H24	1.089382
C12	H27	1.089951
C12	H26	1.089360
C12	H25	1.086515

Solvation input


CPCM Dielectric	-0.03051686Eh
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	-1601.28147734	Eh
Nuclear Repulsion	1175.11963803	Eh
Electronic Energy	-2776.40111537	Eh
One Electron Energy	-4543.63440105	Eh
Two Electron Energy	1767.23328567	Eh
Potential Energy	-3198.30537869	Eh
Kinetic Energy	1597.02390134	Eh
Virial Ratio	2.00266594
Dispersion correction	-0.011589707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31582	12.27191	-1.04390
y	4.11634	-2.22885	1.88749
z	-0.72440	1.20032	0.47592
μ [Debye]			5.61435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28147734	Eh
Final Single Point Energy	-1601.29306705
CPCM Dielectric	-0.03051686	Eh
Nuclear Repulsion	1175.11963803	Eh
Dispersion correction	-0.011589707	Eh

Report data

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