Demeton-S-methyl_CONF224_gas

Title:	Demeton-S-methyl_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385412
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_CONF224_gas
S	0.417880	1.168356	0.870332
S	-3.034068	-0.855448	-1.069008
P	1.865451	-0.167605	0.222217
O	3.158954	0.257773	1.069473
O	2.252547	0.394366	-1.221996
O	1.474176	-1.587028	0.300127
C	-1.084711	0.152511	0.617342
C	-1.459608	0.011373	-0.845830
C	-4.211380	0.480220	-0.713011
C	-5.627200	-0.053837	-0.848989
C	3.270539	-0.170424	2.421523
C	3.193550	-0.314175	-2.025028
H	-1.857808	0.682093	1.175104
H	-0.942261	-0.821075	1.081055
H	-0.711840	-0.586423	-1.367448
H	-1.499113	0.984278	-1.338913
H	-4.052556	0.864264	0.296413
H	-4.043580	1.302018	-1.412106
H	-5.814276	-0.863188	-0.143861
H	-6.350530	0.736937	-0.650228
H	-5.812819	-0.432419	-1.853803
H	2.446156	0.213836	3.026586
H	4.205208	0.231814	2.805277
H	3.288413	-1.258023	2.495308
H	4.207621	-0.186586	-1.644302
H	3.135730	0.108695	-3.024975
H	2.958793	-1.378087	-2.074787

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	2.073718
S1	C7	1.831318
S2	C8	1.811108
S2	C9	1.815711
P3	O4	1.603727
P3	O5	1.597312
P3	O6	1.474425
O4	C11	1.422618
O5	C12	1.425615
C7	H13	1.090520
C7	C8	1.517017
C7	H14	1.087746
C8	H15	1.090230
C8	H16	1.091437
C9	H18	1.091899
C9	H17	1.091628
C9	C10	1.519294
C10	H21	1.089693
C10	H19	1.089611
C10	H20	1.089971
C11	H24	1.090246
C11	H23	1.087506
C11	H22	1.092412
C12	H25	1.090675
C12	H27	1.090640
C12	H26	1.087224

Total SCF energy

	Value	Units
Total Energy	-1601.27035000	Eh
Nuclear Repulsion	1118.89177362	Eh
Electronic Energy	-2720.16212362	Eh
One Electron Energy	-4430.62564345	Eh
Two Electron Energy	1710.46351984	Eh
Potential Energy	-3198.33091952	Eh
Kinetic Energy	1597.06056952	Eh
Virial Ratio	2.00263596
Dispersion correction	-0.009687365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.77887	12.00304	0.22417
y	0.27886	0.47933	0.75818
z	-1.71416	1.91550	0.20134
μ [Debye]			2.07376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27035	Eh
Final Single Point Energy	-1601.28003737
Nuclear Repulsion	1118.89177362	Eh
Dispersion correction	-0.009687365	Eh

Report data

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