Demeton-S-methyl_CONF175_water

Title:	Demeton-S-methyl_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385297
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_CONF175_water
S	0.354768	1.191315	0.427243
S	-3.004121	0.652608	-0.137310
P	1.499473	-0.362326	-0.339272
O	1.961127	-1.117266	0.986509
O	2.872509	0.232362	-0.878833
O	0.836291	-1.163087	-1.394161
C	-0.563002	1.728796	-1.061784
C	-1.757221	0.872252	-1.431192
C	-2.432712	-0.851161	0.721978
C	-3.616077	-1.609959	1.291088
C	1.060384	-1.942679	1.736464
C	3.760428	1.010645	-0.069487
H	0.125136	1.805786	-1.904310
H	-0.880635	2.741903	-0.815929
H	-1.448025	-0.105061	-1.797001
H	-2.265615	1.369034	-2.260962
H	-1.888185	-1.468465	0.004828
H	-1.738868	-0.577496	1.514213
H	-4.193928	-0.997499	1.985037
H	-4.286658	-1.955071	0.504623
H	-3.264110	-2.482086	1.843830
H	0.320872	-1.337759	2.260151
H	1.661869	-2.476607	2.467501
H	0.556009	-2.663953	1.094606
H	4.502898	1.436092	-0.739582
H	4.261615	0.387796	0.670257
H	3.232742	1.822456	0.432947

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	2.076462
S1	C7	1.829860
S2	C8	1.810286
S2	C9	1.823789
P3	O5	1.590600
P3	O6	1.481155
P3	O4	1.593974
O4	C11	1.433554
O5	C12	1.431491
C7	H13	1.090556
C7	H14	1.089826
C7	C8	1.515351
C8	H15	1.088375
C8	H16	1.092600
C9	H18	1.088094
C9	C10	1.516579
C9	H17	1.091732
C10	H21	1.090876
C10	H19	1.091139
C10	H20	1.089637
C11	H23	1.086866
C11	H22	1.089520
C11	H24	1.089317
C12	H25	1.086874
C12	H26	1.089197
C12	H27	1.090839

Solvation input


CPCM Dielectric	-0.02864243Eh
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	-1601.27891644	Eh
Nuclear Repulsion	1174.54414335	Eh
Electronic Energy	-2775.82305980	Eh
One Electron Energy	-4542.30512876	Eh
Two Electron Energy	1766.48206896	Eh
Potential Energy	-3198.29875296	Eh
Kinetic Energy	1597.01983651	Eh
Virial Ratio	2.00266689
Dispersion correction	-0.011691316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.39940	7.23199	0.83259
y	-4.04416	4.64073	0.59657
z	5.33854	-4.01088	1.32766
μ [Debye]			4.26219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27891644	Eh
Final Single Point Energy	-1601.29060776
CPCM Dielectric	-0.02864243	Eh
Nuclear Repulsion	1174.54414335	Eh
Dispersion correction	-0.011691316	Eh

Report data

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