Demeton-S-methyl_CONF315_gas

Title:	Demeton-S-methyl_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385403
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_CONF315_gas
S	0.251796	1.274069	0.672990
S	-3.051086	0.605283	-0.164267
P	1.490874	-0.123082	-0.216543
O	1.983943	-0.987776	1.040875
O	2.813557	0.707341	-0.553155
O	0.900096	-0.879202	-1.338956
C	-0.640170	1.908833	-0.791939
C	-1.730317	1.004105	-1.334276
C	-2.455322	-0.934464	0.603756
C	-3.637923	-1.803368	0.993855
C	1.172280	-2.034484	1.556065
C	3.887448	0.054505	-1.228653
H	0.083775	2.149567	-1.571993
H	-1.065105	2.850336	-0.443971
H	-1.308819	0.087224	-1.742874
H	-2.214602	1.526719	-2.163081
H	-1.813055	-1.450677	-0.111686
H	-1.848492	-0.693089	1.475837
H	-4.304462	-1.285736	1.684067
H	-4.219678	-2.093189	0.120134
H	-3.292734	-2.710956	1.491086
H	0.890223	-2.744882	0.778278
H	0.267466	-1.639902	2.022470
H	1.759688	-2.548139	2.313500
H	3.543723	-0.461412	-2.125832
H	4.386235	-0.660227	-0.572421
H	4.598152	0.826751	-1.512102

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	2.068481
S1	C7	1.828810
S2	C8	1.808981
S2	C9	1.820883
P3	O5	1.597623
P3	O6	1.476668
P3	O4	1.603718
O4	C11	1.421202
O5	C12	1.426792
C7	H13	1.091116
C7	H14	1.089991
C7	C8	1.516932
C8	H15	1.088707
C8	H16	1.092966
C9	H18	1.089509
C9	C10	1.518459
C9	H17	1.091256
C10	H21	1.090922
C10	H19	1.090234
C10	H20	1.088955
C11	H24	1.087473
C11	H23	1.091749
C11	H22	1.090493
C12	H26	1.090995
C12	H27	1.087110
C12	H25	1.090526

Total SCF energy

	Value	Units
Total Energy	-1601.26758012	Eh
Nuclear Repulsion	1171.68392670	Eh
Electronic Energy	-2772.95150682	Eh
One Electron Energy	-4536.26350614	Eh
Two Electron Energy	1763.31199932	Eh
Potential Energy	-3198.33650984	Eh
Kinetic Energy	1597.06892971	Eh
Virial Ratio	2.00262897
Dispersion correction	-0.011497152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.54568	6.31654	0.77086
y	-8.67899	8.33729	-0.34170
z	0.21820	-0.08800	0.13021
μ [Debye]			2.16864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26758012	Eh
Final Single Point Energy	-1601.27907727
Nuclear Repulsion	1171.6839267	Eh
Dispersion correction	-0.011497152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License