Malathion_CONF967_octanol

Title:	Malathion_CONF967_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382599
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_CONF967_octanol
S	-0.719482	0.611531	-0.506665
S	-2.776652	-0.750580	1.858577
P	-2.077944	-0.868925	0.073965
O	0.859221	2.803681	-0.079591
O	2.481039	-2.005035	0.509734
O	-1.389216	-2.283740	-0.188958
O	-3.110153	-0.780417	-1.146040
O	1.958506	2.277753	1.791679
O	2.497834	0.037473	-0.404588
C	0.227284	0.818084	1.047179
C	1.027443	-0.415261	1.427906
C	1.125262	2.040554	0.954804
C	2.069759	-0.755606	0.397857
C	1.647022	3.994033	-0.272857
C	3.558849	-2.459402	-0.329179
C	1.146452	4.673422	-1.520617
C	3.090247	-2.864453	-1.706022
C	-0.776015	-2.637010	-1.433724
C	-4.089326	0.258673	-1.220254
H	-0.496039	1.022526	1.843564
H	1.541340	-0.226978	2.376166
H	0.373822	-1.265141	1.620806
H	1.543349	4.643594	0.598012
H	2.698028	3.715984	-0.369898
H	4.337260	-1.697255	-0.381890
H	3.968862	-3.317063	0.201473
H	1.734410	5.574375	-1.694560
H	0.102005	4.970791	-1.427242
H	1.251056	4.034387	-2.397383
H	2.708307	-2.022304	-2.280658
H	2.320594	-3.634198	-1.655971
H	3.936233	-3.280573	-2.254598
H	-0.207198	-3.544949	-1.251737
H	-0.100947	-1.856688	-1.786999
H	-1.529221	-2.834705	-2.195983
H	-4.693661	0.054953	-2.099604
H	-3.622655	1.238307	-1.328662
H	-4.728018	0.259856	-0.337744

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	1.831246
S1	P3	2.091483
S2	P3	1.920166
P3	O7	1.600532
P3	O6	1.595361
O4	C12	1.312674
O4	C14	1.440458
O5	C15	1.439409
O5	C13	1.320129
O6	C18	1.431872
O7	C19	1.429684
O8	C12	1.204541
O9	C13	1.206706
C10	C12	1.519648
C10	C11	1.518666
C10	H20	1.095090
C11	H22	1.089370
C11	H21	1.094869
C11	C13	1.504413
C14	H24	1.091486
C14	H23	1.091371
C14	C16	1.506335
C15	H25	1.090674
C15	H26	1.088708
C15	C17	1.509752
C16	H27	1.089801
C16	H29	1.089966
C16	H28	1.089962
C17	H32	1.090772
C17	H30	1.088715
C17	H31	1.089669
C18	H33	1.086750
C18	H35	1.089698
C18	H34	1.090606
C19	H37	1.090512
C19	H36	1.086268
C19	H38	1.089382

Solvation input


CPCM Dielectric	-0.03089183Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.85731351	Eh
Nuclear Repulsion	2137.66132309	Eh
Electronic Energy	-4119.51863661	Eh
One Electron Energy	-6982.10482149	Eh
Two Electron Energy	2862.58618489	Eh
Potential Energy	-3958.07454085	Eh
Kinetic Energy	1976.21722733	Eh
Virial Ratio	2.00285398
Dispersion correction	-0.019555957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.66334	-12.33686	0.32648
y	2.34146	-2.55358	-0.21213
z	-14.33933	12.28306	-2.05627
μ [Debye]			5.31948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85731351	Eh
Final Single Point Energy	-1981.87686947
CPCM Dielectric	-0.03089183	Eh
Nuclear Repulsion	2137.66132309	Eh
Dispersion correction	-0.019555957	Eh

Report data

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