Demeton-S-methyl_CONF83_water

Title:	Demeton-S-methyl_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385258
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_CONF83_water
S	0.503914	0.845559	0.763121
S	-3.164208	-0.714138	-1.197606
P	1.919048	-0.490957	0.046537
O	3.029967	-0.438387	1.187881
O	2.666257	0.181155	-1.185664
O	1.389527	-1.820465	-0.337648
C	-0.857071	0.583928	-0.443213
C	-1.797164	-0.526484	-0.020666
C	-4.250425	0.656989	-0.699803
C	-5.017609	0.394907	0.580525
C	2.772535	-0.949115	2.504464
C	3.309262	1.457648	-1.108461
H	-0.438656	0.405750	-1.432722
H	-1.369791	1.544690	-0.476286
H	-2.191989	-0.349800	0.980558
H	-1.278351	-1.484063	0.001092
H	-3.664129	1.574205	-0.628635
H	-4.937697	0.794540	-1.535882
H	-4.350754	0.238205	1.428794
H	-5.652647	1.250066	0.819446
H	-5.656658	-0.482437	0.485763
H	3.727157	-0.979391	3.021978
H	2.354416	-1.954605	2.466958
H	2.093730	-0.294080	3.050767
H	3.546152	1.750182	-2.127643
H	4.230118	1.395157	-0.530337
H	2.652613	2.209203	-0.668841

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	2.074216
S1	C7	1.837382
S2	C8	1.813618
S2	C9	1.818699
P3	O4	1.593603
P3	O6	1.481750
P3	O5	1.590087
O4	C11	1.435446
O5	C12	1.431380
C7	H13	1.089012
C7	H14	1.089513
C7	C8	1.515037
C8	H16	1.089311
C8	H15	1.090667
C9	C10	1.515420
C9	H17	1.090914
C9	H18	1.091005
C10	H20	1.091629
C10	H21	1.089539
C10	H19	1.090326
C11	H24	1.090089
C11	H23	1.089606
C11	H22	1.086297
C12	H27	1.090545
C12	H25	1.086474
C12	H26	1.089086

Solvation input


CPCM Dielectric	-0.03249730Eh
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	-1601.28219148	Eh
Nuclear Repulsion	1122.50200649	Eh
Electronic Energy	-2723.78419797	Eh
One Electron Energy	-4438.13973510	Eh
Two Electron Energy	1714.35553713	Eh
Potential Energy	-3198.28893046	Eh
Kinetic Energy	1597.00673897	Eh
Virial Ratio	2.00267717
Dispersion correction	-0.010006129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.15583	12.17496	0.01913
y	6.76873	-4.22086	2.54787
z	4.70372	-3.24936	1.45436
μ [Debye]			7.45713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28219148	Eh
Final Single Point Energy	-1601.29219761
CPCM Dielectric	-0.0324973	Eh
Nuclear Repulsion	1122.50200649	Eh
Dispersion correction	-0.010006129	Eh

Report data

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