Malathion_CONF675_octanol

Title:	Malathion_CONF675_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382620
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_CONF675_octanol
S	-0.626651	-0.961595	0.033237
S	-2.733054	1.500984	1.135843
P	-2.403091	0.112031	-0.157166
O	0.258347	1.640444	-0.868112
O	3.410107	-2.002917	1.158050
O	-3.477500	-1.081051	-0.197262
O	-2.394505	0.524811	-1.699414
O	2.012310	1.916059	0.489812
O	2.463214	-0.972771	-0.583735
C	0.452789	0.173816	0.968414
C	1.562454	-0.639575	1.615004
C	1.015511	1.325566	0.155533
C	2.513953	-1.214173	0.597817
C	0.647458	2.728207	-1.724393
C	4.413126	-2.600194	0.315225
C	1.661565	2.284174	-2.751817
C	5.310045	-3.435741	1.191489
C	-3.922179	-1.693218	1.014089
C	-3.401790	1.397218	-2.224788
H	-0.156376	0.615159	1.764604
H	2.124906	-0.000978	2.300946
H	1.142442	-1.438932	2.228704
H	-0.279948	3.038917	-2.203620
H	1.014956	3.565068	-1.129032
H	3.930638	-3.213125	-0.448685
H	4.980382	-1.814563	-0.187932
H	1.288668	1.445348	-3.339998
H	2.610261	1.996750	-2.299271
H	1.857334	3.109982	-3.436823
H	4.761030	-4.239277	1.683213
H	5.804912	-2.833571	1.954058
H	6.084569	-3.891662	0.574469
H	-4.480004	-0.987104	1.629582
H	-3.086776	-2.091699	1.593273
H	-4.575576	-2.514218	0.728758
H	-3.163343	1.544318	-3.275241
H	-3.391243	2.361472	-1.716429
H	-4.395148	0.954524	-2.143496

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	2.084386
S1	C10	1.824529
S2	P3	1.926120
P3	O7	1.596556
P3	O6	1.606053
O4	C12	1.311600
O4	C14	1.438003
O5	C13	1.318738
O5	C15	1.439841
O6	C18	1.428236
O7	C19	1.432388
O8	C12	1.205833
O9	C13	1.207027
C10	C12	1.517880
C10	H20	1.095347
C10	C11	1.520210
C11	C13	1.506713
C11	H21	1.093012
C11	H22	1.091792
C14	H24	1.090801
C14	H23	1.089165
C14	C16	1.510357
C15	H26	1.091862
C15	H25	1.091805
C15	C17	1.506798
C16	H29	1.090650
C16	H27	1.090247
C16	H28	1.089695
C17	H31	1.090419
C17	H30	1.090358
C17	H32	1.090167
C18	H35	1.087374
C18	H34	1.091851
C18	H33	1.090228
C19	H36	1.087174
C19	H38	1.090572
C19	H37	1.090104

Solvation input


CPCM Dielectric	-0.03167640Eh
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	-1981.85652530	Eh
Nuclear Repulsion	2118.28723769	Eh
Electronic Energy	-4100.14376299	Eh
One Electron Energy	-6944.37303084	Eh
Two Electron Energy	2844.22926785	Eh
Potential Energy	-3958.06393033	Eh
Kinetic Energy	1976.20740503	Eh
Virial Ratio	2.00285857
Dispersion correction	-0.018295443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14150	-14.42147	-0.27997
y	-4.06385	3.01973	-1.04412
z	-4.74877	4.71037	-0.03840
μ [Debye]			2.74942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8565253	Eh
Final Single Point Energy	-1981.87482074
CPCM Dielectric	-0.0316764	Eh
Nuclear Repulsion	2118.28723769	Eh
Dispersion correction	-0.018295443	Eh

Report data

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