Demeton-S-methyl_CONF86_gas

Title:	Demeton-S-methyl_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385390
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_CONF86_gas
S	0.361403	1.321199	-0.072711
S	-3.058276	0.346229	-0.345531
P	1.469535	-0.300514	0.649311
O	2.951826	0.079526	0.173816
O	1.164367	-1.551711	-0.290427
O	1.242862	-0.576567	2.074569
C	-0.944498	1.380457	1.202432
C	-1.988086	0.284484	1.112227
C	-2.163192	-0.674994	-1.552955
C	-3.117936	-1.088102	-2.659508
C	3.670684	1.091351	0.870820
C	1.420540	-1.539907	-1.687084
H	-1.408275	2.357588	1.067513
H	-0.462902	1.364206	2.179547
H	-2.656962	0.390817	1.970012
H	-1.533212	-0.703112	1.203738
H	-1.323705	-0.113585	-1.959286
H	-1.763320	-1.552917	-1.042248
H	-3.543557	-0.220235	-3.162859
H	-2.591559	-1.677373	-3.410635
H	-3.939208	-1.688553	-2.271522
H	3.828296	0.815314	1.913321
H	3.146716	2.048047	0.830105
H	4.633850	1.194223	0.378061
H	2.489020	-1.605054	-1.891921
H	1.018935	-0.644131	-2.166969
H	0.922812	-2.410090	-2.108658

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	2.092660
S1	C7	1.826165
S2	C8	1.809469
S2	C9	1.817125
P3	O4	1.602408
P3	O6	1.469335
P3	O5	1.594280
O4	C11	1.423503
O5	C12	1.420005
C7	H14	1.089474
C7	C8	1.516037
C7	H13	1.089990
C8	H15	1.092930
C8	H16	1.091160
C9	H18	1.091544
C9	C10	1.518767
C9	H17	1.088588
C10	H19	1.089820
C10	H20	1.090186
C10	H21	1.088835
C11	H23	1.091544
C11	H22	1.089884
C11	H24	1.086776
C12	H26	1.092699
C12	H25	1.089886
C12	H27	1.087509

Total SCF energy

	Value	Units
Total Energy	-1601.26804633	Eh
Nuclear Repulsion	1175.20266868	Eh
Electronic Energy	-2776.47071501	Eh
One Electron Energy	-4543.02184281	Eh
Two Electron Energy	1766.55112781	Eh
Potential Energy	-3198.33756234	Eh
Kinetic Energy	1597.06951602	Eh
Virial Ratio	2.00262890
Dispersion correction	-0.011700183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37538	5.09524	0.71986
y	-2.23759	2.56890	0.33131
z	-8.30933	7.42740	-0.88192
μ [Debye]			3.01367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26804633	Eh
Final Single Point Energy	-1601.27974651
Nuclear Repulsion	1175.20266868	Eh
Dispersion correction	-0.011700183	Eh

Report data

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