Demeton-S-methyl_CONF5_gas

Title:	Demeton-S-methyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385397
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_CONF5_gas
S	0.777391	1.258269	0.877706
S	-3.132707	0.800493	-1.191813
P	1.473334	-0.576747	0.150912
O	2.779518	-0.819399	1.045480
O	2.126407	-0.313815	-1.276488
O	0.443551	-1.626425	0.127484
C	-1.012439	1.022857	0.565320
C	-1.374813	1.125726	-0.903180
C	-3.199349	-0.999306	-0.888817
C	-3.937308	-1.359379	0.388180
C	2.639870	-1.181599	2.415175
C	3.098261	0.695575	-1.508074
H	-1.510537	1.804201	1.139279
H	-1.300942	0.061883	0.985382
H	-0.781942	0.439951	-1.508973
H	-1.181604	2.133302	-1.273653
H	-3.690594	-1.449890	-1.751957
H	-2.177133	-1.381805	-0.870368
H	-3.985887	-2.443322	0.505765
H	-3.438851	-0.949264	1.265800
H	-4.957701	-0.977338	0.379915
H	3.642860	-1.321104	2.810520
H	2.079470	-2.110179	2.522539
H	2.139914	-0.394238	2.982510
H	4.035742	0.469999	-0.999355
H	2.739849	1.675164	-1.184471
H	3.274847	0.724081	-2.580444

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	2.092809
S1	C7	1.832074
S2	C8	1.810877
S2	C9	1.826342
P3	O4	1.601639
P3	O6	1.470655
P3	O5	1.591574
O4	C11	1.423641
O5	C12	1.420211
C7	H14	1.087730
C7	H13	1.089967
C7	C8	1.516044
C8	H15	1.090307
C8	H16	1.090775
C9	H18	1.091591
C9	H17	1.090577
C9	C10	1.518209
C10	H20	1.089436
C10	H21	1.089599
C10	H19	1.091384
C11	H24	1.091679
C11	H22	1.087082
C11	H23	1.089879
C12	H26	1.092141
C12	H27	1.087186
C12	H25	1.090206

Total SCF energy

	Value	Units
Total Energy	-1601.27041633	Eh
Nuclear Repulsion	1152.50284856	Eh
Electronic Energy	-2753.77326490	Eh
One Electron Energy	-4497.70310521	Eh
Two Electron Energy	1743.92984032	Eh
Potential Energy	-3198.32853544	Eh
Kinetic Energy	1597.05811910	Eh
Virial Ratio	2.00263754
Dispersion correction	-0.011019407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25630	7.27609	1.01979
y	-2.60944	3.04515	0.43570
z	2.36192	-1.77778	0.58414
μ [Debye]			3.18591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27041633	Eh
Final Single Point Energy	-1601.28143574
Nuclear Repulsion	1152.50284856	Eh
Dispersion correction	-0.011019407	Eh

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