Demeton-S-methyl_CONF9_water

Title:	Demeton-S-methyl_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385253
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_CONF9_water
S	0.881190	1.380713	0.256039
S	-3.480300	0.859844	-0.413568
P	1.539889	-0.577376	0.066355
O	1.805546	-1.162565	1.520439
O	3.015688	-0.377846	-0.503694
O	0.633124	-1.469654	-0.694721
C	-0.908129	1.102829	0.571112
C	-1.708069	1.088760	-0.715397
C	-3.551256	-0.882189	0.100594
C	-3.172879	-1.872188	-0.982694
C	2.692014	-0.543365	2.460517
C	3.228753	0.034513	-1.862633
H	-1.213014	1.932082	1.207714
H	-1.030870	0.187925	1.148716
H	-1.340864	0.329528	-1.404872
H	-1.620760	2.050725	-1.222076
H	-2.942099	-1.027050	0.993822
H	-4.588089	-1.031028	0.406715
H	-3.324687	-2.891759	-0.624002
H	-3.781526	-1.735115	-1.876156
H	-2.124781	-1.783720	-1.267153
H	2.495547	-1.002474	3.425619
H	2.508352	0.529085	2.536621
H	3.731124	-0.717033	2.184951
H	4.268940	-0.175836	-2.095679
H	3.046472	1.102946	-1.975855
H	2.590971	-0.518154	-2.551855

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	1.837975
S1	P3	2.074603
S2	C9	1.817712
S2	C8	1.812265
P3	O4	1.589774
P3	O6	1.482437
P3	O5	1.594601
O4	C11	1.432823
O5	C12	1.436019
C7	H14	1.088917
C7	H13	1.088980
C7	C8	1.514994
C8	H16	1.090744
C8	H15	1.089334
C9	H17	1.090831
C9	H18	1.091277
C9	C10	1.515513
C10	H19	1.091435
C10	H21	1.089611
C10	H20	1.089731
C11	H24	1.088966
C11	H22	1.086647
C11	H23	1.090721
C12	H27	1.089603
C12	H25	1.086529
C12	H26	1.089768

Solvation input


CPCM Dielectric	-0.02837171Eh
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	-1601.28253256	Eh
Nuclear Repulsion	1145.04251678	Eh
Electronic Energy	-2746.32504934	Eh
One Electron Energy	-4483.35780376	Eh
Two Electron Energy	1737.03275442	Eh
Potential Energy	-3198.28225462	Eh
Kinetic Energy	1596.99972206	Eh
Virial Ratio	2.00268179
Dispersion correction	-0.010932484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75184	6.12229	1.37045
y	-3.37115	4.31868	0.94753
z	-0.85951	1.66190	0.80239
μ [Debye]			4.70045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28253256	Eh
Final Single Point Energy	-1601.29346505
CPCM Dielectric	-0.02837171	Eh
Nuclear Repulsion	1145.04251678	Eh
Dispersion correction	-0.010932484	Eh

Report data

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