Demeton-S-methyl_CONF44_gas

Title:	Demeton-S-methyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385399
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_CONF44_gas
S	0.889716	1.691726	-0.096621
S	-3.446807	0.726438	-0.021523
P	1.421603	-0.312590	-0.027300
O	1.458503	-0.627098	1.538381
O	2.988596	-0.294913	-0.365154
O	0.585001	-1.198175	-0.862362
C	-0.859238	1.499854	-0.606571
C	-1.749480	1.033554	0.529594
C	-3.248381	-0.851705	-0.904166
C	-2.877379	-2.024706	-0.016399
C	1.792242	-1.937516	1.989443
C	3.403632	-0.174684	-1.720477
H	-0.891229	0.820155	-1.454855
H	-1.165856	2.485109	-0.956751
H	-1.809620	1.799265	1.303660
H	-1.351835	0.138577	1.007633
H	-4.219779	-1.016181	-1.373066
H	-2.525516	-0.739305	-1.713141
H	-2.899558	-2.951024	-0.592448
H	-1.867090	-1.924319	0.376347
H	-3.570264	-2.123602	0.817830
H	2.851990	-2.146819	1.838817
H	1.199234	-2.700174	1.482998
H	1.574111	-1.968594	3.054036
H	3.007880	0.735097	-2.177104
H	3.087566	-1.035107	-2.310423
H	4.489508	-0.120583	-1.715766

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	1.831858
S1	P3	2.074847
S2	C8	1.810792
S2	C9	1.819057
P3	O4	1.597383
P3	O5	1.603099
P3	O6	1.476988
O4	C11	1.425494
O5	C12	1.422537
C7	C8	1.516851
C7	H14	1.089664
C7	H13	1.087474
C8	H16	1.089783
C8	H15	1.090462
C9	H18	1.090692
C9	C10	1.517137
C9	H17	1.091116
C10	H20	1.088582
C10	H21	1.088948
C10	H19	1.091050
C11	H22	1.090670
C11	H24	1.087155
C11	H23	1.090776
C12	H27	1.087233
C12	H25	1.092167
C12	H26	1.090074

Total SCF energy

	Value	Units
Total Energy	-1601.27170933	Eh
Nuclear Repulsion	1159.24297867	Eh
Electronic Energy	-2760.51468801	Eh
One Electron Energy	-4511.33159142	Eh
Two Electron Energy	1750.81690342	Eh
Potential Energy	-3198.33140391	Eh
Kinetic Energy	1597.05969458	Eh
Virial Ratio	2.00263736
Dispersion correction	-0.011566839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72695	5.61719	0.89025
y	-9.53923	9.14292	-0.39631
z	-1.61081	1.53939	-0.07141
μ [Debye]			2.48356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27170933	Eh
Final Single Point Energy	-1601.28327617
Nuclear Repulsion	1159.24297867	Eh
Dispersion correction	-0.011566839	Eh

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