Demeton-S-methyl_CONF60_water

Title:	Demeton-S-methyl_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385264
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_CONF60_water
S	0.713978	1.493693	0.076619
S	-2.389332	0.201766	0.908029
P	1.274187	-0.456460	-0.389592
O	1.747546	-1.063783	1.007033
O	2.663156	-0.367760	-1.164165
O	0.297379	-1.241697	-1.178082
C	-0.837026	1.740674	-0.858047
C	-2.057120	1.750923	0.043088
C	-3.080860	-0.803569	-0.439047
C	-3.109172	-2.261187	-0.022138
C	0.821992	-1.321966	2.068990
C	3.791592	0.355858	-0.666207
H	-0.914218	0.997465	-1.648610
H	-0.736126	2.713523	-1.339958
H	-2.928113	2.024779	-0.557501
H	-1.954894	2.519172	0.810785
H	-4.085172	-0.448124	-0.672367
H	-2.469794	-0.681039	-1.332787
H	-3.693472	-2.411623	0.886131
H	-3.561917	-2.865788	-0.808223
H	-2.102789	-2.640328	0.155052
H	0.031413	-1.999307	1.747788
H	0.376122	-0.397385	2.432521
H	1.390733	-1.788894	2.868631
H	4.203060	-0.117609	0.224358
H	3.534743	1.392568	-0.442248
H	4.541433	0.347456	-1.452804

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	2.081894
S1	C7	1.827625
S2	C8	1.805097
S2	C9	1.817560
P3	O4	1.594826
P3	O6	1.480698
P3	O5	1.592817
O4	C11	1.432153
O5	C12	1.430019
C7	H14	1.090346
C7	C8	1.516832
C7	H13	1.087800
C8	H16	1.090878
C8	H15	1.092855
C9	H17	1.090606
C9	C10	1.516333
C9	H18	1.089581
C10	H21	1.089932
C10	H19	1.090408
C10	H20	1.090161
C11	H23	1.088947
C11	H22	1.089485
C11	H24	1.086699
C12	H26	1.091282
C12	H27	1.086769
C12	H25	1.089304

Solvation input


CPCM Dielectric	-0.02842531Eh
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	-1601.27920549	Eh
Nuclear Repulsion	1186.24610700	Eh
Electronic Energy	-2787.52531250	Eh
One Electron Energy	-4566.37492028	Eh
Two Electron Energy	1778.84960778	Eh
Potential Energy	-3198.30314734	Eh
Kinetic Energy	1597.02394185	Eh
Virial Ratio	2.00266450
Dispersion correction	-0.011820072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81175	8.87563	0.06389
y	-2.11895	3.65598	1.53703
z	1.08606	-0.52855	0.55751
μ [Debye]			4.15905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27920549	Eh
Final Single Point Energy	-1601.29102557
CPCM Dielectric	-0.02842531	Eh
Nuclear Repulsion	1186.246107	Eh
Dispersion correction	-0.011820072	Eh

Report data

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