Demeton-S-methyl_CONF99_gas

Title:	Demeton-S-methyl_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385385
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_CONF99_gas
S	0.772722	1.473279	0.986442
S	-3.215840	0.659082	-0.776660
P	1.578956	-0.298066	0.267521
O	2.983075	-0.390867	1.035019
O	2.066102	0.081349	-1.205474
O	0.693539	-1.474010	0.378847
C	-1.004730	1.067908	0.811037
C	-1.499593	1.216427	-0.615941
C	-2.931648	-1.124078	-1.000095
C	-4.246185	-1.871538	-0.869812
C	3.002611	-0.833166	2.387216
C	2.560232	-0.946858	-2.061643
H	-1.524353	1.762225	1.470725
H	-1.166965	0.062790	1.194013
H	-0.879265	0.652767	-1.314375
H	-1.459499	2.260077	-0.928418
H	-2.493763	-1.289269	-1.986054
H	-2.211189	-1.476553	-0.260471
H	-4.091919	-2.936786	-1.041886
H	-4.673601	-1.749675	0.124752
H	-4.979359	-1.521405	-1.596668
H	2.610744	-1.846450	2.481030
H	2.422402	-0.166476	3.029104
H	4.040544	-0.817516	2.711017
H	2.661315	-0.509768	-3.051947
H	1.871890	-1.791084	-2.112357
H	3.537396	-1.300310	-1.729666

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	2.074735
S1	C7	1.831510
S2	C9	1.819436
S2	C8	1.811620
P3	O5	1.597179
P3	O4	1.602877
P3	O6	1.476212
O4	C11	1.422831
O5	C12	1.426324
C7	H14	1.087774
C7	H13	1.089620
C7	C8	1.517634
C8	H15	1.091022
C8	H16	1.090163
C9	C10	1.517787
C9	H17	1.091397
C9	H18	1.091029
C10	H20	1.089354
C10	H19	1.090028
C10	H21	1.090164
C11	H24	1.087381
C11	H22	1.090461
C11	H23	1.092309
C12	H27	1.090865
C12	H26	1.090461
C12	H25	1.087183

Total SCF energy

	Value	Units
Total Energy	-1601.27140536	Eh
Nuclear Repulsion	1141.28959149	Eh
Electronic Energy	-2742.56099685	Eh
One Electron Energy	-4475.41843658	Eh
Two Electron Energy	1732.85743973	Eh
Potential Energy	-3198.33332341	Eh
Kinetic Energy	1597.06191804	Eh
Virial Ratio	2.00263577
Dispersion correction	-0.010385940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.57609	8.35481	0.77871
y	-9.25346	8.88504	-0.36842
z	-3.01588	3.05717	0.04129
μ [Debye]			2.19219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27140536	Eh
Final Single Point Energy	-1601.2817913
Nuclear Repulsion	1141.28959149	Eh
Dispersion correction	-0.010385940	Eh

Report data

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