Demeton-S-methyl_CONF30_water

Title:	Demeton-S-methyl_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385280
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_CONF30_water
S	0.847186	1.311797	0.520058
S	-3.372158	0.797891	-0.774930
P	1.550712	-0.566227	-0.021793
O	1.826113	-1.404751	1.300003
O	3.028175	-0.251033	-0.531154
O	0.659155	-1.314093	-0.937372
C	-0.957405	0.963878	0.570293
C	-1.606892	1.218002	-0.774023
C	-3.305097	-1.027069	-0.767620
C	-3.598473	-1.648539	0.584043
C	2.620469	-0.920069	2.388274
C	3.251567	0.455816	-1.759537
H	-1.360095	1.631172	1.331631
H	-1.108138	-0.055112	0.921861
H	-1.109113	0.663410	-1.568950
H	-1.545950	2.277114	-1.029469
H	-4.032147	-1.369546	-1.505109
H	-2.321357	-1.325095	-1.135165
H	-4.584515	-1.360685	0.947863
H	-3.578513	-2.737219	0.507686
H	-2.865910	-1.352963	1.334692
H	3.680587	-0.951403	2.139459
H	2.430444	-1.577187	3.232567
H	2.340992	0.097636	2.666096
H	2.688122	0.012577	-2.580474
H	4.314033	0.380879	-1.975647
H	2.982062	1.507577	-1.659967

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	1.838510
S1	P3	2.077384
S2	C9	1.826206
S2	C8	1.814568
P3	O5	1.594269
P3	O4	1.589375
P3	O6	1.480697
O4	C11	1.431870
O5	C12	1.434735
C7	C8	1.514463
C7	H14	1.088421
C7	H13	1.089530
C8	H16	1.091185
C8	H15	1.089617
C9	C10	1.516340
C9	H18	1.091629
C9	H17	1.090771
C10	H21	1.089719
C10	H19	1.089726
C10	H20	1.091537
C11	H22	1.089376
C11	H23	1.086621
C11	H24	1.091337
C12	H27	1.090297
C12	H26	1.086809
C12	H25	1.089894

Solvation input


CPCM Dielectric	-0.02779636Eh
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	-1601.28064974	Eh
Nuclear Repulsion	1145.51284723	Eh
Electronic Energy	-2746.79349697	Eh
One Electron Energy	-4484.23479263	Eh
Two Electron Energy	1737.44129566	Eh
Potential Energy	-3198.28400324	Eh
Kinetic Energy	1597.00335350	Eh
Virial Ratio	2.00267833
Dispersion correction	-0.010843663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.50616	6.86510	1.35894
y	-2.75097	3.64978	0.89881
z	1.95119	-1.01924	0.93195
μ [Debye]			4.77095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28064974	Eh
Final Single Point Energy	-1601.2914934
CPCM Dielectric	-0.02779636	Eh
Nuclear Repulsion	1145.51284723	Eh
Dispersion correction	-0.010843663	Eh

Report data

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