Malathion_CONF930_gas

Title:	Malathion_CONF930_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382637
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_CONF930_gas
S	-1.478802	0.880329	-0.216594
S	-1.562596	-2.020523	1.579315
P	-2.368449	-0.980999	0.195540
O	0.881969	2.449649	1.391634
O	2.929750	-1.455436	-1.374114
O	-2.454340	-1.763281	-1.193930
O	-3.890504	-0.501164	0.383965
O	1.455720	2.374103	-0.773158
O	2.931572	-0.139458	0.434319
C	0.273203	0.523603	0.190217
C	0.908429	-0.401524	-0.828887
C	0.956775	1.882486	0.199941
C	2.362554	-0.632272	-0.502123
C	1.506010	3.727223	1.560706
C	4.314339	-1.763941	-1.183410
C	2.999523	3.603468	1.774014
C	4.728635	-2.720757	-2.275233
C	-3.050533	-1.206802	-2.360185
C	-4.300170	0.088215	1.613976
H	0.288776	0.085027	1.189124
H	0.396365	-1.366575	-0.834170
H	0.819843	0.009775	-1.835954
H	1.283625	4.370778	0.707800
H	1.023903	4.151721	2.440405
H	4.904821	-0.845674	-1.220315
H	4.461867	-2.207056	-0.196014
H	3.224936	2.949120	2.615150
H	3.416204	4.587681	1.990870
H	3.501601	3.213423	0.890814
H	4.155272	-3.646436	-2.235153
H	5.781570	-2.975002	-2.155614
H	4.601801	-2.280466	-3.263759
H	-4.132574	-1.134149	-2.252795
H	-2.817433	-1.882187	-3.179504
H	-2.641112	-0.220489	-2.586892
H	-5.361651	0.302832	1.521260
H	-3.761444	1.018087	1.805981
H	-4.137488	-0.595721	2.447521

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	C10	1.833649
S1	P3	2.103775
S2	P3	1.909147
P3	O7	1.606984
P3	O6	1.596862
O4	C12	1.321893
O4	C14	1.431855
O5	C13	1.326529
O5	C15	1.431304
O6	C18	1.423118
O7	C19	1.424121
O8	C12	1.198981
O9	C13	1.201487
C10	C12	1.521160
C10	C11	1.515897
C10	H20	1.091058
C11	H22	1.091420
C11	H21	1.092502
C11	C13	1.508144
C14	C16	1.513736
C14	H23	1.091360
C14	H24	1.089264
C15	H26	1.092276
C15	H25	1.092358
C15	C17	1.509707
C16	H27	1.089262
C16	H28	1.090562
C16	H29	1.088237
C17	H31	1.089780
C17	H32	1.089553
C17	H30	1.089602
C18	H34	1.087090
C18	H33	1.089782
C18	H35	1.091712
C19	H37	1.091675
C19	H36	1.086922
C19	H38	1.090427

Total SCF energy

	Value	Units
Total Energy	-1981.83724950	Eh
Nuclear Repulsion	2075.25992968	Eh
Electronic Energy	-4057.09717919	Eh
One Electron Energy	-6856.76340736	Eh
Two Electron Energy	2799.66622817	Eh
Potential Energy	-3958.08729788	Eh
Kinetic Energy	1976.25004837	Eh
Virial Ratio	2.00282717
Dispersion correction	-0.017416927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18791	-16.62718	-0.43927
y	4.79024	-4.38854	0.40171
z	-4.41869	3.90485	-0.51383
μ [Debye]			1.99875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8372495	Eh
Final Single Point Energy	-1981.85466643
Nuclear Repulsion	2075.25992968	Eh
Dispersion correction	-0.017416927	Eh

Report data

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