Malathion_CONF582_octanol

Title:	Malathion_CONF582_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382627
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_CONF582_octanol
S	-0.474401	-0.247998	-0.890006
S	-3.131065	0.992242	0.836792
P	-2.322693	-0.563294	0.052382
O	2.003504	2.510877	0.291617
O	2.661470	-0.538638	0.492543
O	-2.151949	-1.743347	1.109326
O	-3.098833	-1.296608	-1.140648
O	1.606125	1.491369	-1.661612
O	1.568750	-1.992215	1.797865
C	0.283729	0.936517	0.275555
C	0.750647	0.258212	1.561965
C	1.378022	1.657754	-0.492107
C	1.682711	-0.897499	1.307551
C	3.072626	3.303598	-0.260000
C	3.628369	-1.513922	0.065016
C	2.556036	4.524298	-0.982879
C	3.125774	-2.317138	-1.110846
C	-1.650811	-3.039792	0.760536
C	-3.694932	-0.541457	-2.200288
H	-0.474630	1.683499	0.534634
H	1.255050	0.988893	2.200614
H	-0.108661	-0.100137	2.125526
H	3.667864	3.591422	0.604894
H	3.698045	2.687002	-0.907122
H	4.501085	-0.926313	-0.215264
H	3.910704	-2.154993	0.900968
H	1.926950	5.134530	-0.334279
H	1.990233	4.268636	-1.878174
H	3.404580	5.136155	-1.291993
H	2.264293	-2.933042	-0.853041
H	3.919657	-2.983310	-1.450765
H	2.854496	-1.669757	-1.945181
H	-1.346092	-3.516104	1.688718
H	-0.788763	-2.979789	0.095081
H	-2.431255	-3.636188	0.289845
H	-2.959207	0.077038	-2.716933
H	-4.496963	0.092290	-1.821989
H	-4.106267	-1.262421	-2.902162

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	1.826573
S1	P3	2.098497
S2	P3	1.920535
P3	O7	1.601082
P3	O6	1.593364
O4	C14	1.440732
O4	C12	1.316537
O5	C15	1.438350
O5	C13	1.323249
O6	C18	1.433026
O7	C19	1.431232
O8	C12	1.203103
O9	C13	1.204906
C10	H20	1.095542
C10	C12	1.518870
C10	C11	1.527403
C11	H21	1.093705
C11	H22	1.088313
C11	C13	1.506366
C14	H23	1.088665
C14	C16	1.509811
C14	H24	1.090920
C15	H25	1.088795
C15	H26	1.090642
C15	C17	1.510102
C16	H27	1.090328
C16	H29	1.090847
C16	H28	1.089518
C17	H31	1.090679
C17	H32	1.090325
C17	H30	1.089931
C18	H34	1.090668
C18	H33	1.086853
C18	H35	1.089188
C19	H38	1.087020
C19	H37	1.089954
C19	H36	1.091215

Solvation input


CPCM Dielectric	-0.02971439Eh
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	-1981.85627061	Eh
Nuclear Repulsion	2146.82216732	Eh
Electronic Energy	-4128.67843793	Eh
One Electron Energy	-7000.44929145	Eh
Two Electron Energy	2871.77085352	Eh
Potential Energy	-3958.05126761	Eh
Kinetic Energy	1976.19499700	Eh
Virial Ratio	2.00286473
Dispersion correction	-0.020197829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.64130	-16.01499	1.62632
y	1.28317	-1.05418	0.22899
z	-7.07690	6.28543	-0.79147
μ [Debye]			4.63400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85627061	Eh
Final Single Point Energy	-1981.87646844
CPCM Dielectric	-0.02971439	Eh
Nuclear Repulsion	2146.82216732	Eh
Dispersion correction	-0.020197829	Eh

Report data

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