Malathion_CONF572_gas

Title:	Malathion_CONF572_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382682
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19O6PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Malathion_CONF572_gas
S	-0.182937	-0.282088	1.076935
S	-1.589235	0.577318	-1.917013
P	-1.835296	-0.306748	-0.230398
O	0.077396	2.524430	0.221861
O	2.908306	-1.666039	0.794212
O	-3.007799	0.197504	0.730674
O	-2.299005	-1.829775	-0.269523
O	1.509730	2.199869	-1.468588
O	1.848002	-2.936236	-0.711404
C	1.184282	0.436999	0.108158
C	1.753234	-0.541907	-0.911325
C	0.923685	1.807899	-0.499643
C	2.150512	-1.855545	-0.284309
C	-0.281720	3.819233	-0.270116
C	3.280775	-2.811652	1.567901
C	0.724531	4.881424	0.114103
C	2.180480	-3.218224	2.524538
C	-3.120399	1.571814	1.065740
C	-1.703414	-2.748102	-1.181738
H	1.934282	0.606017	0.889400
H	1.031939	-0.730522	-1.704844
H	2.634120	-0.095571	-1.380767
H	-0.424784	3.777096	-1.350814
H	-1.249130	4.025493	0.187645
H	3.556661	-3.638187	0.911585
H	4.171439	-2.499785	2.112588
H	0.876679	4.911264	1.192930
H	0.352927	5.858759	-0.195477
H	1.684850	4.721466	-0.372033
H	2.526956	-4.041236	3.150276
H	1.290367	-3.554056	1.994941
H	1.899750	-2.394136	3.180115
H	-2.265089	1.905256	1.655599
H	-4.026542	1.673202	1.657593
H	-3.205679	2.189877	0.170126
H	-2.241963	-3.685561	-1.068380
H	-0.649870	-2.912977	-0.955045
H	-1.800372	-2.398018	-2.210252

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	2.107135
S1	C10	1.823432
S2	P3	1.920101
P3	O6	1.597715
P3	O7	1.592535
O4	C14	1.430916
O4	C12	1.322947
O5	C15	1.431697
O5	C13	1.331680
O6	C18	1.419041
O7	C19	1.424847
O8	C12	1.198309
O9	C13	1.200756
C10	C12	1.522071
C10	H20	1.096087
C10	C11	1.523584
C11	H22	1.093413
C11	H21	1.088813
C11	C13	1.508848
C14	H23	1.090940
C14	C16	1.512751
C14	H24	1.089941
C15	H25	1.090882
C15	H26	1.089600
C15	C17	1.513639
C16	H27	1.089912
C16	H28	1.090465
C16	H29	1.088176
C17	H31	1.088833
C17	H30	1.090386
C17	H32	1.089822
C18	H35	1.091512
C18	H33	1.091179
C18	H34	1.087044
C19	H37	1.090197
C19	H38	1.090780
C19	H36	1.087067

Total SCF energy

	Value	Units
Total Energy	-1981.83302878	Eh
Nuclear Repulsion	2180.20654243	Eh
Electronic Energy	-4162.03957121	Eh
One Electron Energy	-7066.43642798	Eh
Two Electron Energy	2904.39685677	Eh
Potential Energy	-3958.10567459	Eh
Kinetic Energy	1976.27264581	Eh
Virial Ratio	2.00281357
Dispersion correction	-0.021513991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.72136	-7.47017	0.25118
y	3.95415	-3.43476	0.51939
z	8.14097	-6.76134	1.37963
μ [Debye]			3.80103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83302878	Eh
Final Single Point Energy	-1981.85454277
Nuclear Repulsion	2180.20654243	Eh
Dispersion correction	-0.021513991	Eh

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