Malathion_CONF617_gas

Title:	Malathion_CONF617_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382675
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_CONF617_gas
S	0.146667	0.271357	-1.113163
S	-1.454724	-1.304390	1.466704
P	-1.615902	-0.387022	-0.213745
O	-0.234036	2.302011	1.156187
O	2.524164	-1.815822	0.775532
O	-2.239840	-1.224920	-1.434539
O	-2.563404	0.899556	-0.247095
O	1.809815	2.990059	0.539718
O	3.383018	-1.554144	-1.277125
C	1.206017	0.669886	0.330012
C	2.653461	0.374361	-0.038313
C	0.989405	2.127213	0.681060
C	2.896617	-1.097103	-0.281718
C	-0.698491	3.637748	1.369327
C	2.618266	-3.239856	0.694889
C	-1.136321	4.291378	0.075860
C	1.430082	-3.839579	-0.025717
C	-1.811393	-2.558136	-1.681528
C	-3.795719	0.902815	0.467258
H	0.874582	0.037187	1.159159
H	2.960395	0.931499	-0.922008
H	3.291865	0.705701	0.785533
H	-1.539997	3.527243	2.052100
H	0.069356	4.229543	1.870856
H	3.555667	-3.531114	0.218527
H	2.645520	-3.573007	1.731672
H	-1.590148	5.259014	0.292552
H	-1.871451	3.678348	-0.443931
H	-0.294556	4.464026	-0.592841
H	1.424731	-3.564378	-1.079893
H	0.495083	-3.513608	0.430377
H	1.477494	-4.927422	0.033939
H	-0.755755	-2.589384	-1.957307
H	-2.406825	-2.930521	-2.511606
H	-1.969174	-3.191497	-0.807480
H	-4.512656	0.211035	0.022868
H	-4.189918	1.913771	0.399500
H	-3.645558	0.640106	1.514845

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	1.834067
S1	P3	2.085441
S2	P3	1.921315
P3	O7	1.598172
P3	O6	1.606770
O4	C14	1.430154
O4	C12	1.324050
O5	C13	1.331561
O5	C15	1.429416
O6	C18	1.421983
O7	C19	1.424399
O8	C12	1.198980
O9	C13	1.198460
C10	C11	1.522528
C10	C12	1.514582
C10	H20	1.094368
C11	C13	1.511151
C11	H21	1.088820
C11	H22	1.093649
C14	H24	1.091486
C14	H23	1.089276
C14	C16	1.513930
C15	H25	1.091088
C15	H26	1.089335
C15	C17	1.513513
C16	H29	1.088824
C16	H27	1.090520
C16	H28	1.089222
C17	H32	1.090509
C17	H30	1.089519
C17	H31	1.090184
C18	H35	1.090872
C18	H33	1.091514
C18	H34	1.087308
C19	H37	1.087206
C19	H38	1.090414
C19	H36	1.090890

Total SCF energy

	Value	Units
Total Energy	-1981.83387897	Eh
Nuclear Repulsion	2175.58826125	Eh
Electronic Energy	-4157.42214022	Eh
One Electron Energy	-7057.03854563	Eh
Two Electron Energy	2899.61640542	Eh
Potential Energy	-3958.10089898	Eh
Kinetic Energy	1976.26702001	Eh
Virial Ratio	2.00281686
Dispersion correction	-0.021607894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94275	2.59431	-1.34844
y	-1.34968	1.18264	-0.16703
z	1.29786	-0.83245	0.46540
μ [Debye]			3.65064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83387897	Eh
Final Single Point Energy	-1981.85548686
Nuclear Repulsion	2175.58826125	Eh
Dispersion correction	-0.021607894	Eh

Report data

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