Malathion_CONF815_gas

Title:	Malathion_CONF815_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382649
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_CONF815_gas
S	-0.805364	0.536445	-0.538377
S	-2.697792	-0.881558	1.923906
P	-2.131258	-0.953770	0.097826
O	0.513760	2.905857	0.000405
O	2.699841	-1.797904	0.361212
O	-1.487216	-2.367624	-0.281473
O	-3.245933	-0.804009	-1.051952
O	1.903529	2.276978	1.640332
O	2.359199	0.176754	-0.637727
C	0.171321	0.778531	0.986567
C	1.072757	-0.400383	1.302681
C	0.981635	2.064111	0.904138
C	2.101298	-0.620437	0.223117
C	1.243101	4.116469	-0.233628
C	3.730739	-2.141074	-0.568466
C	2.402465	3.888267	-1.179206
C	3.171943	-2.673091	-1.871265
C	-0.976098	-2.659334	-1.576929
C	-4.204227	0.244606	-0.979023
H	-0.547363	0.895989	1.805613
H	1.597395	-0.208818	2.243140
H	0.485554	-1.304588	1.468291
H	0.512891	4.796711	-0.670525
H	1.581888	4.541976	0.712110
H	4.380801	-1.282561	-0.745726
H	4.314268	-2.908027	-0.060205
H	2.889351	4.840876	-1.391375
H	2.062886	3.464767	-2.123701
H	3.145498	3.218086	-0.750904
H	2.510218	-3.522241	-1.699319
H	3.990311	-3.014454	-2.505971
H	2.626240	-1.905684	-2.417745
H	-0.438026	-3.600807	-1.494289
H	-0.285392	-1.885443	-1.918713
H	-1.781907	-2.769232	-2.302753
H	-4.755278	0.205863	-0.038333
H	-4.892344	0.100523	-1.808496
H	-3.727455	1.222405	-1.073196

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	1.827012
S1	P3	2.093679
S2	P3	1.913307
P3	O7	1.608390
P3	O6	1.599263
O4	C12	1.320673
O4	C14	1.432582
O5	C15	1.429971
O5	C13	1.328063
O6	C18	1.422864
O7	C19	1.422406
O8	C12	1.198825
O9	C13	1.201282
C10	C11	1.517351
C10	H20	1.095965
C10	C12	1.521880
C11	H21	1.093803
C11	C13	1.507242
C11	H22	1.090789
C14	H24	1.090987
C14	C16	1.513380
C14	H23	1.089410
C15	H25	1.091351
C15	H26	1.089519
C15	C17	1.514127
C16	H27	1.090659
C16	H28	1.089375
C16	H29	1.088432
C17	H31	1.090462
C17	H32	1.088736
C17	H30	1.090184
C18	H33	1.087530
C18	H35	1.090058
C18	H34	1.092153
C19	H37	1.087332
C19	H36	1.090897
C19	H38	1.091912

Total SCF energy

	Value	Units
Total Energy	-1981.83478577	Eh
Nuclear Repulsion	2142.40158121	Eh
Electronic Energy	-4124.23636699	Eh
One Electron Energy	-6991.03129217	Eh
Two Electron Energy	2866.79492518	Eh
Potential Energy	-3958.09939428	Eh
Kinetic Energy	1976.26460851	Eh
Virial Ratio	2.00281854
Dispersion correction	-0.019601474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08696	-14.77642	0.31054
y	1.81527	-1.86973	-0.05446
z	-13.83778	12.33609	-1.50169
μ [Debye]			3.90021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83478577	Eh
Final Single Point Energy	-1981.85438725
Nuclear Repulsion	2142.40158121	Eh
Dispersion correction	-0.019601474	Eh

Report data

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