Demeton-S-methyl_CONF3_gas

Title:	Demeton-S-methyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385406
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_CONF3_gas
S	0.823326	1.338235	0.790593
S	-3.204550	0.962500	-1.064832
P	1.407336	-0.627412	0.380509
O	2.820825	-0.698987	1.130648
O	1.859840	-0.697465	-1.144020
O	0.387658	-1.631342	0.719423
C	-0.987556	1.159999	0.586484
C	-1.405913	1.004719	-0.862163
C	-3.641702	-0.632708	-0.308424
C	-2.968931	-1.840249	-0.933794
C	2.855680	-0.810014	2.550024
C	2.805556	0.195600	-1.713879
H	-1.410749	2.070146	1.010923
H	-1.312747	0.319663	1.196336
H	-0.959493	0.117077	-1.311008
H	-1.067715	1.861374	-1.446817
H	-3.460265	-0.599208	0.766953
H	-4.724336	-0.687767	-0.436329
H	-1.899622	-1.863944	-0.728300
H	-3.389922	-2.756515	-0.517132
H	-3.118200	-1.858523	-2.012709
H	2.417248	0.069440	3.026229
H	3.901884	-0.883895	2.837130
H	2.325831	-1.700459	2.889520
H	2.523899	1.236995	-1.543182
H	2.814261	0.004804	-2.784249
H	3.805054	0.024002	-1.313456

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	2.091173
S1	C7	1.831044
S2	C8	1.810512
S2	C9	1.818775
P3	O5	1.591809
P3	O6	1.470538
P3	O4	1.601806
O4	C11	1.424138
O5	C12	1.420100
C7	H14	1.088041
C7	H13	1.089774
C7	C8	1.515821
C8	H15	1.090257
C8	H16	1.090897
C9	H17	1.091090
C9	H18	1.091553
C9	C10	1.517189
C10	H20	1.091047
C10	H19	1.089133
C10	H21	1.089345
C11	H23	1.087396
C11	H24	1.090362
C11	H22	1.091986
C12	H27	1.090312
C12	H26	1.087277
C12	H25	1.092232

Total SCF energy

	Value	Units
Total Energy	-1601.27201389	Eh
Nuclear Repulsion	1156.41294913	Eh
Electronic Energy	-2757.68496302	Eh
One Electron Energy	-4505.52603114	Eh
Two Electron Energy	1747.84106812	Eh
Potential Energy	-3198.32466086	Eh
Kinetic Energy	1597.05264697	Eh
Virial Ratio	2.00264197
Dispersion correction	-0.011393124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71178	5.69379	0.98200
y	-3.34548	3.79601	0.45053
z	-0.99280	1.33146	0.33866
μ [Debye]			2.87796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27201389	Eh
Final Single Point Energy	-1601.28340701
Nuclear Repulsion	1156.41294913	Eh
Dispersion correction	-0.011393124	Eh

Report data

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