Malathion_CONF420_gas

Title:	Malathion_CONF420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382688
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_CONF420_gas
S	-0.316762	-0.557012	-0.876958
S	-2.024208	0.699238	1.822077
P	-2.123278	0.036829	0.031535
O	-0.170893	2.301094	-0.659607
O	3.441905	-2.310409	0.223088
O	-2.968487	-1.311474	-0.203886
O	-2.859445	1.029318	-0.977966
O	1.981174	2.497225	-0.080317
O	1.550818	-2.082591	1.395178
C	0.918415	0.358769	0.097496
C	2.270064	-0.313598	-0.074080
C	0.989944	1.838290	-0.237800
C	2.344304	-1.661743	0.601032
C	-0.350595	3.715298	-0.786330
C	3.695729	-3.582984	0.823991
C	-0.624316	4.362060	0.553797
C	5.021552	-4.082317	0.301390
C	-2.727384	-2.429282	0.647124
C	-2.980724	0.760245	-2.368093
H	0.602006	0.289414	1.145424
H	2.542836	-0.406373	-1.127800
H	3.037147	0.326512	0.370846
H	0.515764	4.161444	-1.277399
H	-1.210515	3.818864	-1.446184
H	3.714859	-3.483765	1.911670
H	2.888313	-4.275689	0.575140
H	-0.882674	5.410799	0.404298
H	0.247233	4.325234	1.205420
H	-1.457596	3.873201	1.057368
H	5.238355	-5.059368	0.732584
H	5.836405	-3.410814	0.570174
H	5.010282	-4.190841	-0.782736
H	-3.315677	-3.255249	0.255197
H	-3.038329	-2.210586	1.668744
H	-1.671381	-2.708514	0.651741
H	-2.001278	0.646568	-2.835920
H	-3.485040	1.617634	-2.807441
H	-3.576901	-0.133697	-2.553782

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	2.107488
S1	C10	1.820406
S2	P3	1.911712
P3	O6	1.608640
P3	O7	1.595640
O4	C14	1.431197
O4	C12	1.318958
O5	C13	1.329788
O5	C15	1.430020
O6	C18	1.425427
O7	C19	1.421113
O8	C12	1.200639
O9	C13	1.198917
C10	C11	1.519365
C10	H20	1.096849
C10	C12	1.518724
C11	C13	1.509564
C11	H22	1.093671
C11	H21	1.092400
C14	C16	1.512999
C14	H24	1.088851
C14	H23	1.091225
C15	H26	1.092560
C15	H25	1.092363
C15	C17	1.510050
C16	H28	1.088837
C16	H27	1.090391
C16	H29	1.089460
C17	H31	1.089563
C17	H32	1.089603
C17	H30	1.089752
C18	H35	1.092307
C18	H34	1.090056
C18	H33	1.087160
C19	H37	1.087418
C19	H36	1.091375
C19	H38	1.090431

Total SCF energy

	Value	Units
Total Energy	-1981.83304298	Eh
Nuclear Repulsion	2121.47068708	Eh
Electronic Energy	-4103.30373006	Eh
One Electron Energy	-6949.39797998	Eh
Two Electron Energy	2846.09424992	Eh
Potential Energy	-3958.10250170	Eh
Kinetic Energy	1976.26945872	Eh
Virial Ratio	2.00281520
Dispersion correction	-0.018873562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.10383	-10.83353	0.27030
y	-3.92594	3.21229	-0.71365
z	-3.16782	1.89817	-1.26965
μ [Debye]			3.76527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83304298	Eh
Final Single Point Energy	-1981.85191654
Nuclear Repulsion	2121.47068708	Eh
Dispersion correction	-0.018873562	Eh

Report data

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