Demeton-S-methyl_CONF78_gas

Title:	Demeton-S-methyl_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385392
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_CONF78_gas
S	0.570580	1.715198	0.557125
S	-1.835283	0.386660	-1.528524
P	0.923605	-0.311441	0.866601
O	2.441620	-0.167576	1.374830
O	1.050954	-1.073576	-0.536392
O	-0.026451	-1.001341	1.755561
C	-1.230489	1.781524	0.839741
C	-2.052953	1.806136	-0.438499
C	-2.641555	-0.935756	-0.578826
C	-2.461022	-2.248379	-1.321220
C	3.165439	-1.347083	1.716291
C	1.707055	-0.496143	-1.654272
H	-1.396869	2.704438	1.398355
H	-1.510938	0.959278	1.496562
H	-1.787918	2.678072	-1.038239
H	-3.109678	1.912151	-0.177631
H	-2.193620	-1.013640	0.411009
H	-3.700936	-0.697123	-0.464818
H	-2.961611	-3.052312	-0.781898
H	-2.881668	-2.206528	-2.326044
H	-1.405545	-2.505675	-1.397450
H	3.360392	-1.967811	0.839664
H	2.630739	-1.941139	2.458507
H	4.114431	-1.025151	2.137889
H	2.716519	-0.157664	-1.408374
H	1.130730	0.341558	-2.046644
H	1.773265	-1.269743	-2.415889

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	1.824314
S1	P3	2.080305
S2	C8	1.802900
S2	C9	1.816806
P3	O6	1.472691
P3	O4	1.607284
P3	O5	1.601704
O4	C11	1.425393
O5	C12	1.418997
C7	H13	1.091560
C7	H14	1.089107
C7	C8	1.520181
C8	H16	1.093599
C8	H15	1.090965
C9	H18	1.091894
C9	H17	1.089259
C9	C10	1.518789
C10	H19	1.089847
C10	H21	1.089056
C10	H20	1.090122
C11	H24	1.087185
C11	H23	1.090730
C11	H22	1.091689
C12	H25	1.092727
C12	H26	1.089885
C12	H27	1.087613

Total SCF energy

	Value	Units
Total Energy	-1601.26764949	Eh
Nuclear Repulsion	1203.63355190	Eh
Electronic Energy	-2804.90120139	Eh
One Electron Energy	-4600.42050148	Eh
Two Electron Energy	1795.51930009	Eh
Potential Energy	-3198.33218994	Eh
Kinetic Energy	1597.06454045	Eh
Virial Ratio	2.00263177
Dispersion correction	-0.012319665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.41137	5.79975	0.38837
y	-6.45326	6.64522	0.19197
z	-4.76704	4.41340	-0.35365
μ [Debye]			1.42148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26764949	Eh
Final Single Point Energy	-1601.27996915
Nuclear Repulsion	1203.6335519	Eh
Dispersion correction	-0.012319665	Eh

Report data

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