Demeton-S-methyl_CONF38_gas

Title:	Demeton-S-methyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385401
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_CONF38_gas
S	0.472519	1.358431	0.192745
S	-3.065548	0.838484	0.227785
P	1.411711	-0.414476	-0.404054
O	0.906421	-1.568367	0.572644
O	2.909188	-0.209082	0.128128
O	1.214787	-0.729068	-1.826123
C	-0.728227	1.532252	-1.174286
C	-1.903626	0.574803	-1.136267
C	-2.474473	-0.294180	1.519365
C	-2.591527	-1.764946	1.168266
C	1.091389	-1.532425	1.978676
C	3.784579	0.679591	-0.555765
H	-0.185881	1.427030	-2.113140
H	-1.074790	2.562590	-1.094745
H	-1.571099	-0.462744	-1.170613
H	-2.486061	0.729627	-2.047677
H	-1.456858	-0.025536	1.797539
H	-3.108531	-0.058575	2.376262
H	-1.935213	-2.041738	0.344327
H	-2.307682	-2.380855	2.024161
H	-3.612741	-2.021902	0.891073
H	0.478658	-2.326798	2.398140
H	0.768089	-0.580806	2.407575
H	2.133714	-1.706780	2.243720
H	3.937564	0.365191	-1.588409
H	4.735612	0.655620	-0.029616
H	3.397795	1.700671	-0.545695

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	2.093191
S1	C7	1.827780
S2	C8	1.811140
S2	C9	1.816721
P3	O5	1.602449
P3	O6	1.469703
P3	O4	1.593964
O4	C11	1.418602
O5	C12	1.422589
C7	H13	1.089338
C7	H14	1.089967
C7	C8	1.516482
C8	H16	1.092643
C8	H15	1.090072
C9	H18	1.091701
C9	C10	1.516616
C9	H17	1.088619
C10	H20	1.092002
C10	H19	1.089145
C10	H21	1.088917
C11	H24	1.089536
C11	H23	1.092729
C11	H22	1.087390
C12	H26	1.087139
C12	H25	1.090232
C12	H27	1.091928

Total SCF energy

	Value	Units
Total Energy	-1601.26811243	Eh
Nuclear Repulsion	1187.70188129	Eh
Electronic Energy	-2788.96999372	Eh
One Electron Energy	-4568.02461719	Eh
Two Electron Energy	1779.05462347	Eh
Potential Energy	-3198.33213484	Eh
Kinetic Energy	1597.06402241	Eh
Virial Ratio	2.00263239
Dispersion correction	-0.012726450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53666	4.27431	0.73765
y	-3.84523	4.09400	0.24877
z	5.25920	-4.37706	0.88214
μ [Debye]			2.99046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26811243	Eh
Final Single Point Energy	-1601.28083888
Nuclear Repulsion	1187.70188129	Eh
Dispersion correction	-0.012726450	Eh

Report data

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