Demeton-S-methyl_CONF154_gas

Title:	Demeton-S-methyl_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385425
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_CONF154_gas
S	0.733016	1.621730	0.055567
S	-3.463208	0.230422	0.555791
P	1.564785	-0.276815	-0.081782
O	2.522913	-0.384530	1.201036
O	2.645772	-0.090000	-1.238466
O	0.588516	-1.373931	-0.240268
C	-1.019499	1.218311	-0.295609
C	-1.745450	0.675295	0.919063
C	-3.219016	-1.253701	-0.477189
C	-3.466205	-1.006543	-1.955060
C	1.944198	-0.628801	2.475419
C	3.467986	-1.192452	-1.619177
H	-1.054585	0.523148	-1.130918
H	-1.467620	2.155321	-0.625708
H	-1.785243	1.429255	1.706765
H	-1.229054	-0.195516	1.321533
H	-2.207553	-1.625807	-0.304805
H	-3.904622	-2.013775	-0.100907
H	-4.474430	-0.633371	-2.131937
H	-2.769271	-0.274781	-2.361880
H	-3.346470	-1.932410	-2.520623
H	1.421674	-1.585646	2.500678
H	1.246664	0.165918	2.750807
H	2.757054	-0.645213	3.197041
H	4.197482	-1.426015	-0.842680
H	3.994760	-0.893840	-2.521695
H	2.871699	-2.080108	-1.832884

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	1.832316
S1	P3	2.077301
S2	C8	1.811235
S2	C9	1.824637
P3	O4	1.604754
P3	O5	1.594161
P3	O6	1.477120
O4	C11	1.420785
O5	C12	1.427017
C7	C8	1.515684
C7	H14	1.089847
C7	H13	1.087301
C8	H16	1.089476
C8	H15	1.091107
C9	H17	1.091438
C9	H18	1.090576
C9	C10	1.518648
C10	H20	1.089355
C10	H21	1.091525
C10	H19	1.089523
C11	H24	1.087080
C11	H23	1.092690
C11	H22	1.090514
C12	H25	1.090717
C12	H26	1.086830
C12	H27	1.090487

Total SCF energy

	Value	Units
Total Energy	-1601.26987421	Eh
Nuclear Repulsion	1148.34996887	Eh
Electronic Energy	-2749.61984308	Eh
One Electron Energy	-4489.48185586	Eh
Two Electron Energy	1739.86201277	Eh
Potential Energy	-3198.33157004	Eh
Kinetic Energy	1597.06169582	Eh
Virial Ratio	2.00263495
Dispersion correction	-0.011177988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55662	7.36841	0.81179
y	-7.49894	7.18218	-0.31676
z	-2.56750	2.68526	0.11776
μ [Debye]			2.23507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26987421	Eh
Final Single Point Energy	-1601.2810522
Nuclear Repulsion	1148.34996887	Eh
Dispersion correction	-0.011177988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License