Demeton-S-methyl_CONF44_water

Title:	Demeton-S-methyl_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385271
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_CONF44_water
S	0.855655	1.616803	-0.307862
S	-3.465051	0.721028	0.261739
P	1.523362	-0.325534	-0.063193
O	1.500732	-0.536480	1.516544
O	3.090909	-0.220664	-0.347183
O	0.787633	-1.337097	-0.862510
C	-0.921399	1.319776	-0.650690
C	-1.692524	0.908211	0.586347
C	-3.507607	-0.739291	-0.821660
C	-2.940545	-2.001064	-0.203595
C	1.805890	-1.826271	2.075494
C	3.583657	-0.141496	-1.691419
H	-1.000148	0.591014	-1.455112
H	-1.284645	2.273915	-1.031788
H	-1.615936	1.679903	1.353401
H	-1.301058	-0.011505	1.021439
H	-4.566890	-0.870515	-1.049122
H	-3.013694	-0.511758	-1.767096
H	-3.104187	-2.846007	-0.874605
H	-1.866170	-1.927896	-0.036686
H	-3.419782	-2.229100	0.748121
H	2.860286	-2.067590	1.944731
H	1.193327	-2.608100	1.627993
H	1.582213	-1.764895	3.136763
H	3.324701	0.815703	-2.144466
H	3.193564	-0.951229	-2.306917
H	4.665217	-0.226982	-1.634690

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	1.834033
S1	P3	2.068422
S2	C8	1.811701
S2	C9	1.818817
P3	O4	1.593919
P3	O5	1.596512
P3	O6	1.484407
O4	C11	1.438439
O5	C12	1.433889
C7	C8	1.514688
C7	H14	1.089754
C7	H13	1.088297
C8	H16	1.090151
C8	H15	1.090755
C9	H18	1.090674
C9	C10	1.515135
C9	H17	1.091347
C10	H20	1.089722
C10	H21	1.089693
C10	H19	1.091312
C11	H22	1.089534
C11	H24	1.086320
C11	H23	1.089379
C12	H27	1.086415
C12	H25	1.090202
C12	H26	1.089347

Solvation input


CPCM Dielectric	-0.02579985Eh
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	-1601.28228157	Eh
Nuclear Repulsion	1151.50806707	Eh
Electronic Energy	-2752.79034865	Eh
One Electron Energy	-4496.36854386	Eh
Two Electron Energy	1743.57819521	Eh
Potential Energy	-3198.29116410	Eh
Kinetic Energy	1597.00888253	Eh
Virial Ratio	2.00267588
Dispersion correction	-0.011309898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35250	6.30088	0.94838
y	-9.27998	8.98139	-0.29859
z	-1.71063	1.56273	-0.14790
μ [Debye]			2.55504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28228157	Eh
Final Single Point Energy	-1601.29359147
CPCM Dielectric	-0.02579985	Eh
Nuclear Repulsion	1151.50806707	Eh
Dispersion correction	-0.011309898	Eh

Report data

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