Demeton-S-methyl_CONF196_gas

Title:	Demeton-S-methyl_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385418
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_CONF196_gas
S	0.241644	1.530380	-0.032258
S	-3.154522	0.721342	-0.527785
P	1.403317	-0.120204	0.422750
O	2.452259	0.454645	1.481765
O	2.311938	-0.255233	-0.891385
O	0.676291	-1.340187	0.829873
C	-1.067828	1.378720	1.234878
C	-2.145385	0.356292	0.930132
C	-2.307895	-0.131802	-1.891721
C	-2.108891	-1.621528	-1.687965
C	3.348126	-0.443377	2.133437
C	1.820246	-0.992293	-2.005015
H	-1.496244	2.379812	1.286989
H	-0.604047	1.175315	2.201332
H	-2.847541	0.353748	1.767833
H	-1.728947	-0.647339	0.876398
H	-2.967887	0.048002	-2.742864
H	-1.364734	0.367766	-2.109162
H	-1.377422	-1.832800	-0.908502
H	-3.044829	-2.110865	-1.421123
H	-1.739979	-2.078777	-2.608303
H	4.081267	-0.846521	1.433175
H	2.814321	-1.266850	2.608155
H	3.869005	0.131653	2.894821
H	2.599842	-0.978710	-2.762735
H	0.919938	-0.533980	-2.420741
H	1.597363	-2.024552	-1.734769

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	2.069044
S1	C7	1.828483
S2	C8	1.810288
S2	C9	1.817953
P3	O4	1.597574
P3	O5	1.603364
P3	O6	1.477388
O4	C11	1.426078
O5	C12	1.423092
C7	H14	1.091100
C7	H13	1.090156
C7	C8	1.516363
C8	H15	1.093056
C8	H16	1.087926
C9	H17	1.091954
C9	C10	1.516708
C9	H18	1.089221
C10	H20	1.089328
C10	H21	1.091877
C10	H19	1.089608
C11	H24	1.087051
C11	H22	1.091049
C11	H23	1.090143
C12	H26	1.092444
C12	H25	1.087241
C12	H27	1.090077

Total SCF energy

	Value	Units
Total Energy	-1601.26846833	Eh
Nuclear Repulsion	1180.69767125	Eh
Electronic Energy	-2781.96613958	Eh
One Electron Energy	-4554.25178094	Eh
Two Electron Energy	1772.28564137	Eh
Potential Energy	-3198.33507354	Eh
Kinetic Energy	1597.06660521	Eh
Virial Ratio	2.00263099
Dispersion correction	-0.012424716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65684	3.48038	0.82355
y	-8.77188	8.50007	-0.27180
z	-3.68319	3.65284	-0.03035
μ [Debye]			2.20570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26846833	Eh
Final Single Point Energy	-1601.28089304
Nuclear Repulsion	1180.69767125	Eh
Dispersion correction	-0.012424716	Eh

Report data

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