Malathion_CONF168_gas

Title:	Malathion_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382695
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_CONF168_gas
S	-0.804406	-0.910631	0.402238
S	-2.339734	2.136330	0.611988
P	-2.344875	0.394472	-0.182213
O	0.480247	1.000173	-1.329194
O	3.161473	-2.103811	1.819606
O	-3.613950	-0.547225	0.126647
O	-2.387643	0.420491	-1.775260
O	2.214015	1.590416	-0.040569
O	2.220472	-1.638855	-0.160022
C	0.489596	0.261548	0.916122
C	1.501054	-0.454157	1.796007
C	1.179808	1.006130	-0.213032
C	2.320564	-1.457288	1.021983
C	0.905742	1.841107	-2.405608
C	4.050699	-3.057421	1.227573
C	0.455884	3.271495	-2.202950
C	5.265769	-2.397303	0.612826
C	-4.068784	-0.705301	1.463344
C	-2.198955	-0.744005	-2.570359
H	-0.011561	1.028132	1.517648
H	2.177307	0.284565	2.232428
H	1.001615	-0.945644	2.633578
H	1.987694	1.773602	-2.527806
H	0.435693	1.410605	-3.288569
H	4.341199	-3.708787	2.050998
H	3.519214	-3.660619	0.489777
H	0.685365	3.853939	-3.095829
H	0.965261	3.737851	-1.361418
H	-0.618357	3.321108	-2.028790
H	5.955206	-3.164965	0.259812
H	5.795423	-1.784795	1.341938
H	4.998790	-1.773744	-0.238301
H	-4.345698	0.255730	1.898452
H	-3.306274	-1.172984	2.089914
H	-4.942800	-1.350756	1.425186
H	-1.206787	-1.168895	-2.415384
H	-2.296011	-0.428467	-3.606480
H	-2.955337	-1.501693	-2.361007

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	2.101885
S1	C10	1.820033
S2	P3	1.914380
P3	O7	1.593833
P3	O6	1.610198
O4	C12	1.317285
O4	C14	1.430693
O5	C13	1.327148
O5	C15	1.431991
O6	C18	1.420782
O7	C19	1.422616
O8	C12	1.200299
O9	C13	1.200050
C10	H20	1.095739
C10	C11	1.519697
C10	C12	1.518481
C11	C13	1.508967
C11	H21	1.092470
C11	H22	1.092027
C14	H23	1.090921
C14	H24	1.088990
C14	C16	1.513094
C15	C17	1.513296
C15	H25	1.089356
C15	H26	1.091177
C16	H27	1.090475
C16	H29	1.089397
C16	H28	1.088636
C17	H31	1.089635
C17	H32	1.088357
C17	H30	1.090526
C18	H33	1.090679
C18	H34	1.092126
C18	H35	1.087185
C19	H36	1.090388
C19	H37	1.087442
C19	H38	1.090886

Total SCF energy

	Value	Units
Total Energy	-1981.83362684	Eh
Nuclear Repulsion	2147.85590106	Eh
Electronic Energy	-4129.68952789	Eh
One Electron Energy	-7002.29065659	Eh
Two Electron Energy	2872.60112870	Eh
Potential Energy	-3958.11462905	Eh
Kinetic Energy	1976.28100221	Eh
Virial Ratio	2.00280963
Dispersion correction	-0.019591108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.10778	-13.92395	0.18384
y	-4.92794	3.53833	-1.38961
z	-4.34961	4.37571	0.02611
μ [Debye]			3.56351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83362684	Eh
Final Single Point Energy	-1981.85321795
Nuclear Repulsion	2147.85590106	Eh
Dispersion correction	-0.019591108	Eh

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