Demeton-S-methyl_CONF219_gas

Title:	Demeton-S-methyl_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385415
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_CONF219_gas
S	-0.097168	0.862038	0.781028
S	-2.096880	-0.247371	-1.751579
P	1.602123	-0.314167	0.583638
O	2.541344	0.288875	1.723040
O	2.350400	0.241599	-0.720491
O	1.340758	-1.766777	0.605799
C	-1.372284	-0.423755	0.980782
C	-1.727348	-1.210283	-0.268856
C	-3.394298	0.872801	-1.163027
C	-4.653325	0.171773	-0.687292
C	3.893742	-0.148462	1.832553
C	1.826612	-0.059185	-2.009298
H	-2.236226	0.125441	1.358673
H	-1.065730	-1.113592	1.766092
H	-2.565871	-1.868661	-0.029621
H	-0.895058	-1.856957	-0.544885
H	-2.990963	1.535733	-0.394735
H	-3.615403	1.506335	-2.023577
H	-5.065162	-0.464068	-1.469709
H	-4.467320	-0.454002	0.186118
H	-5.414070	0.901185	-0.404905
H	4.507439	0.273151	1.035950
H	3.968855	-1.236524	1.807349
H	4.263582	0.206882	2.791135
H	2.445842	0.465207	-2.733283
H	0.794533	0.286743	-2.107773
H	1.866675	-1.129893	-2.213502

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	2.076057
S1	C7	1.821836
S2	C9	1.812311
S2	C8	1.806162
P3	O6	1.476102
P3	O5	1.602981
P3	O4	1.595002
O4	C11	1.425566
O5	C12	1.423323
C7	H14	1.089294
C7	C8	1.518648
C7	H13	1.091244
C8	H16	1.089535
C8	H15	1.092619
C9	H18	1.091237
C9	C10	1.517535
C9	H17	1.091985
C10	H21	1.091108
C10	H20	1.090430
C10	H19	1.089073
C11	H24	1.087166
C11	H23	1.090943
C11	H22	1.090393
C12	H27	1.090743
C12	H26	1.092955
C12	H25	1.087468

Total SCF energy

	Value	Units
Total Energy	-1601.26846437	Eh
Nuclear Repulsion	1166.01464863	Eh
Electronic Energy	-2767.28311300	Eh
One Electron Energy	-4525.00869628	Eh
Two Electron Energy	1757.72558328	Eh
Potential Energy	-3198.33833411	Eh
Kinetic Energy	1597.06986974	Eh
Virial Ratio	2.00262894
Dispersion correction	-0.011440705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.28393	11.06341	-0.22052
y	-1.13325	1.52085	0.38761
z	-2.91332	2.96459	0.05128
μ [Debye]			1.14097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26846437	Eh
Final Single Point Energy	-1601.27990508
Nuclear Repulsion	1166.01464863	Eh
Dispersion correction	-0.011440705	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License