Malathion_CONF886_gas

Title:	Malathion_CONF886_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382641
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_CONF886_gas
S	-0.857093	0.540009	-0.637800
S	-2.596718	-0.651941	2.042117
P	-2.211222	-0.833515	0.177383
O	0.810448	2.722275	-0.402491
O	2.357048	-2.188667	0.047710
O	-1.685362	-2.295232	-0.200241
O	-3.421548	-0.659594	-0.865898
O	2.201372	2.071748	1.225950
O	2.252162	-0.198691	-0.974745
C	0.283335	0.734507	0.777811
C	1.073043	-0.525548	1.085336
C	1.223153	1.909332	0.551767
C	1.949872	-0.929770	-0.071064
C	1.644599	3.835837	-0.742234
C	3.273170	-2.692674	-0.929071
C	1.451427	5.010804	0.191492
C	4.698800	-2.266321	-0.650460
C	-1.312099	-2.666839	-1.521925
C	-4.312019	0.442802	-0.747452
H	-0.335884	0.974301	1.649216
H	1.716676	-0.336893	1.949588
H	0.411492	-1.340112	1.380518
H	2.688597	3.520181	-0.766720
H	1.346166	4.096040	-1.756774
H	3.176341	-3.775696	-0.861573
H	2.964346	-2.386135	-1.929938
H	2.030957	5.859177	-0.174027
H	1.791951	4.785418	1.200149
H	0.406258	5.316685	0.233126
H	4.824210	-1.189654	-0.749461
H	5.367427	-2.746073	-1.365894
H	5.012717	-2.564806	0.349506
H	-0.597161	-1.961189	-1.950064
H	-2.183327	-2.735760	-2.173283
H	-0.843005	-3.644813	-1.448052
H	-4.800226	0.447143	0.227562
H	-5.060122	0.327382	-1.527626
H	-3.789717	1.390831	-0.889375

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	1.828212
S1	P3	2.093981
S2	P3	1.912801
P3	O7	1.607350
P3	O6	1.598670
O4	C12	1.319777
O4	C14	1.432220
O5	C13	1.328428
O5	C15	1.430875
O6	C18	1.422767
O7	C19	1.422057
O8	C12	1.199089
O9	C13	1.201039
C10	C12	1.521370
C10	C11	1.518535
C10	H20	1.095573
C11	H22	1.090090
C11	H21	1.093977
C11	C13	1.506481
C14	H24	1.089063
C14	H23	1.090949
C14	C16	1.513178
C15	H26	1.091363
C15	H25	1.089435
C15	C17	1.513876
C16	H27	1.090503
C16	H28	1.088184
C16	H29	1.089805
C17	H30	1.088458
C17	H32	1.089756
C17	H31	1.090445
C18	H35	1.087170
C18	H34	1.089980
C18	H33	1.091962
C19	H38	1.091650
C19	H37	1.087038
C19	H36	1.090421

Total SCF energy

	Value	Units
Total Energy	-1981.83459987	Eh
Nuclear Repulsion	2126.81509425	Eh
Electronic Energy	-4108.64969412	Eh
One Electron Energy	-6959.92367666	Eh
Two Electron Energy	2851.27398254	Eh
Potential Energy	-3958.10877034	Eh
Kinetic Energy	1976.27417047	Eh
Virial Ratio	2.00281359
Dispersion correction	-0.018750245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.62216	-15.44024	0.18192
y	4.51871	-4.53620	-0.01749
z	-8.20750	6.82991	-1.37759
μ [Debye]			3.53224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83459987	Eh
Final Single Point Energy	-1981.85335011
Nuclear Repulsion	2126.81509425	Eh
Dispersion correction	-0.018750245	Eh

Report data

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