Demeton-S-methyl_CONF30_gas

Title:	Demeton-S-methyl_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385405
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_CONF30_gas
S	0.851760	1.327606	0.636517
S	-3.314843	0.788094	-0.816238
P	1.509424	-0.553351	0.010383
O	1.823049	-1.413410	1.312306
O	2.983034	-0.218664	-0.518496
O	0.583731	-1.230486	-0.910879
C	-0.957810	1.011681	0.610176
C	-1.560434	1.239236	-0.762461
C	-3.195584	-1.033314	-0.774781
C	-3.612926	-1.633980	0.555957
C	2.647574	-0.955901	2.373773
C	3.146902	0.407561	-1.786837
H	-1.388518	1.694152	1.342058
H	-1.140050	-0.000265	0.966328
H	-1.019617	0.677002	-1.521871
H	-1.505728	2.295116	-1.031198
H	-3.832935	-1.409413	-1.575910
H	-2.171517	-1.312221	-1.028665
H	-4.637403	-1.364619	0.810459
H	-3.551801	-2.722926	0.516640
H	-2.972735	-1.293730	1.369067
H	3.693189	-0.902571	2.069603
H	2.549635	-1.676589	3.181999
H	2.327440	0.024165	2.733984
H	2.772509	-0.227080	-2.589882
H	4.212874	0.570037	-1.924396
H	2.634209	1.370983	-1.824248

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	1.837130
S1	P3	2.088675
S2	C9	1.825779
S2	C8	1.812284
P3	O4	1.591561
P3	O6	1.471103
P3	O5	1.601017
O4	C11	1.419813
O5	C12	1.423973
C7	C8	1.516268
C7	H14	1.088159
C7	H13	1.089462
C8	H16	1.090915
C8	H15	1.088712
C9	C10	1.518498
C9	H18	1.091311
C9	H17	1.090630
C10	H21	1.089386
C10	H19	1.089440
C10	H20	1.091369
C11	H22	1.090263
C11	H23	1.087296
C11	H24	1.092139
C12	H25	1.089872
C12	H26	1.087022
C12	H27	1.091987

Total SCF energy

	Value	Units
Total Energy	-1601.27005921	Eh
Nuclear Repulsion	1150.76545341	Eh
Electronic Energy	-2752.03551262	Eh
One Electron Energy	-4494.25676985	Eh
Two Electron Energy	1742.22125723	Eh
Potential Energy	-3198.32451460	Eh
Kinetic Energy	1597.05445539	Eh
Virial Ratio	2.00263961
Dispersion correction	-0.010965062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.40938	6.51227	1.10289
y	-2.99331	3.36059	0.36728
z	1.57961	-1.02291	0.55670
μ [Debye]			3.27603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27005921	Eh
Final Single Point Energy	-1601.28102427
Nuclear Repulsion	1150.76545341	Eh
Dispersion correction	-0.010965062	Eh

Report data

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