Malathion_CONF913_water

Title:	Malathion_CONF913_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382575
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_CONF913_water
S	-0.660683	0.708569	-0.700858
S	-2.890920	-0.732612	1.441311
P	-1.930237	-0.869782	-0.221392
O	0.823247	2.942569	-0.291673
O	2.119375	-1.876578	0.624472
O	-0.975938	-2.139725	-0.404046
O	-2.803578	-0.946408	-1.562559
O	1.635178	2.664551	1.774227
O	2.543103	0.180747	-0.150714
C	0.076083	1.066253	0.940604
C	0.855627	-0.108216	1.513811
C	0.948197	2.306901	0.849568
C	1.925691	-0.573228	0.565948
C	1.617690	4.122893	-0.532093
C	3.089613	-2.472267	-0.259892
C	3.013870	3.767631	-0.982310
C	2.521766	-2.693689	-1.642328
C	-1.281626	-3.414355	0.176950
C	-3.951527	-0.109050	-1.740122
H	-0.741759	1.307106	1.626652
H	1.338810	0.206136	2.443970
H	0.185493	-0.919180	1.792585
H	1.079989	4.651496	-1.316255
H	1.625699	4.754861	0.355985
H	3.995079	-1.865478	-0.288299
H	3.338245	-3.421458	0.210288
H	3.536249	4.685208	-1.253877
H	2.995298	3.123763	-1.861397
H	3.591544	3.277234	-0.199967
H	2.271855	-1.759141	-2.143185
H	1.631351	-3.321774	-1.610960
H	3.267852	-3.205516	-2.250589
H	-0.392568	-4.027538	0.057463
H	-2.117764	-3.885103	-0.338799
H	-1.514337	-3.320178	1.237057
H	-3.673687	0.945482	-1.754710
H	-4.685820	-0.279218	-0.953442
H	-4.384274	-0.376610	-2.700165

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	1.834437
S1	P3	2.081549
S2	P3	1.925178
P3	O6	1.599001
P3	O7	1.602287
O4	C12	1.312295
O4	C14	1.442951
O5	C15	1.441633
O5	C13	1.318962
O6	C18	1.433765
O7	C19	1.431951
O8	C12	1.206172
O9	C13	1.209661
C10	C11	1.521720
C10	H20	1.094321
C10	C12	1.519236
C11	H22	1.088328
C11	C13	1.503236
C11	H21	1.094294
C14	H23	1.087867
C14	C16	1.509379
C14	H24	1.090014
C15	H25	1.090352
C15	H26	1.088049
C15	C17	1.510830
C16	H29	1.089154
C16	H27	1.090218
C16	H28	1.089819
C17	H32	1.090226
C17	H30	1.089354
C17	H31	1.090098
C18	H33	1.086598
C18	H35	1.089427
C18	H34	1.089370
C19	H38	1.086527
C19	H36	1.090617
C19	H37	1.089499

Solvation input


CPCM Dielectric	-0.03630284Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84761609	Eh
Nuclear Repulsion	2158.59165334	Eh
Electronic Energy	-4140.43926944	Eh
One Electron Energy	-7024.78249937	Eh
Two Electron Energy	2884.34322993	Eh
Potential Energy	-3958.05609773	Eh
Kinetic Energy	1976.20848163	Eh
Virial Ratio	2.00285351
Dispersion correction	-0.020276488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67014	-12.99608	-0.32594
y	-2.67265	1.59926	-1.07339
z	-7.92901	6.86305	-1.06595
μ [Debye]			3.93335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84761609	Eh
Final Single Point Energy	-1981.86789258
CPCM Dielectric	-0.03630284	Eh
Nuclear Repulsion	2158.59165334	Eh
Dispersion correction	-0.020276488	Eh

Report data

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