Demeton-S-methyl_CONF208_gas

Title:	Demeton-S-methyl_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385417
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_CONF208_gas
S	0.431375	1.325811	-0.106595
S	-3.228668	-1.201242	-0.027571
P	1.795753	-0.122293	0.475008
O	2.391897	0.458551	1.836458
O	3.026484	0.126217	-0.522421
O	1.262315	-1.496799	0.527839
C	-1.126635	0.527813	0.444612
C	-1.656495	-0.474515	-0.561911
C	-4.395303	0.142682	-0.389855
C	-4.657279	0.350050	-1.870262
C	3.256600	-0.364167	2.617587
C	2.962008	-0.400623	-1.842860
H	-1.817547	1.359445	0.584718
H	-0.979333	0.061303	1.416747
H	-0.960674	-1.307096	-0.653642
H	-1.761492	-0.023445	-1.549629
H	-5.315146	-0.144955	0.121865
H	-4.059174	1.065847	0.085891
H	-5.035051	-0.561611	-2.330131
H	-5.395350	1.139484	-2.021688
H	-3.754498	0.643678	-2.405548
H	4.222493	-0.497326	2.128161
H	2.813379	-1.342096	2.807907
H	3.408697	0.148705	3.563956
H	3.873476	-0.094722	-2.350471
H	2.104345	-0.000836	-2.388467
H	2.901100	-1.488935	-1.834702

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	2.072871
S1	C7	1.835218
S2	C9	1.816155
S2	C8	1.812562
P3	O4	1.595717
P3	O5	1.603534
P3	O6	1.475335
O4	C11	1.426443
O5	C12	1.423122
C7	H13	1.090230
C7	H14	1.088290
C7	C8	1.516081
C8	H15	1.088932
C8	H16	1.090906
C9	H18	1.091582
C9	C10	1.517642
C9	H17	1.091194
C10	H21	1.089845
C10	H20	1.091277
C10	H19	1.088723
C11	H22	1.090971
C11	H23	1.090418
C11	H24	1.087100
C12	H27	1.090046
C12	H26	1.092292
C12	H25	1.087207

Total SCF energy

	Value	Units
Total Energy	-1601.27005943	Eh
Nuclear Repulsion	1123.68909060	Eh
Electronic Energy	-2724.95915003	Eh
One Electron Energy	-4440.21654779	Eh
Two Electron Energy	1715.25739776	Eh
Potential Energy	-3198.33275812	Eh
Kinetic Energy	1597.06269869	Eh
Virial Ratio	2.00263444
Dispersion correction	-0.010043542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.32057	10.57564	0.25508
y	0.14686	0.50422	0.65107
z	-5.82142	5.48508	-0.33634
μ [Debye]			1.97229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27005943	Eh
Final Single Point Energy	-1601.28010297
Nuclear Repulsion	1123.6890906	Eh
Dispersion correction	-0.010043542	Eh

Report data

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