Malathion_CONF500_octanol

Title:	Malathion_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382630
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_CONF500_octanol
S	-1.490302	-1.160308	0.172336
S	-1.468139	1.891490	1.726682
P	-2.306868	0.764000	0.421144
O	0.622386	1.011177	-1.148130
O	2.943839	-0.757089	0.457187
O	-3.833021	0.344433	0.666804
O	-2.392084	1.456270	-1.010173
O	1.046353	-1.013862	-2.006220
O	3.202024	-2.801975	1.327723
C	0.309231	-0.813408	0.270930
C	1.019721	-2.101950	0.648930
C	0.726821	-0.299661	-1.090497
C	2.506227	-1.939238	0.855741
C	0.857434	1.679312	-2.399106
C	4.332075	-0.419022	0.627844
C	2.328983	1.919598	-2.639734
C	4.607795	0.102874	2.017913
C	-4.266215	-0.165671	1.931528
C	-2.960011	0.823419	-2.162080
H	0.451648	-0.051989	1.040222
H	0.605031	-2.501358	1.576297
H	0.876545	-2.874879	-0.111157
H	0.401922	1.117275	-3.215893
H	0.325171	2.624339	-2.304171
H	4.960233	-1.277203	0.386732
H	4.516057	0.352382	-0.118406
H	2.881223	0.992452	-2.789647
H	2.781542	2.467207	-1.812336
H	2.446040	2.523662	-3.540228
H	5.649946	0.418762	2.079275
H	4.446858	-0.656760	2.782643
H	3.984760	0.967350	2.248648
H	-5.350370	-0.230697	1.888042
H	-3.978605	0.500960	2.744972
H	-3.856948	-1.159378	2.118308
H	-4.042579	0.740090	-2.069260
H	-2.531260	-0.165411	-2.331228
H	-2.723599	1.459009	-3.011627

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	1.835315
S1	P3	2.105148
S2	P3	1.918106
P3	O7	1.592221
P3	O6	1.601727
O4	C12	1.316254
O4	C14	1.437565
O5	C15	1.438962
O5	C13	1.322054
O6	C18	1.430870
O7	C19	1.431758
O8	C12	1.204464
O9	C13	1.204664
C10	C12	1.513870
C10	H20	1.091720
C10	C11	1.519217
C11	C13	1.509618
C11	H22	1.093458
C11	H21	1.091560
C14	C16	1.510330
C14	H24	1.088757
C14	H23	1.091109
C15	C17	1.510195
C15	H25	1.090501
C15	H26	1.088946
C16	H28	1.090538
C16	H29	1.090635
C16	H27	1.089515
C17	H30	1.090701
C17	H32	1.090289
C17	H31	1.089842
C18	H34	1.090325
C18	H35	1.090798
C18	H33	1.086974
C19	H36	1.089731
C19	H38	1.087012
C19	H37	1.090974

Solvation input


CPCM Dielectric	-0.03180485Eh
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	-1981.85648073	Eh
Nuclear Repulsion	2138.24902728	Eh
Electronic Energy	-4120.10550801	Eh
One Electron Energy	-6982.84252882	Eh
Two Electron Energy	2862.73702081	Eh
Potential Energy	-3958.05045629	Eh
Kinetic Energy	1976.19397556	Eh
Virial Ratio	2.00286536
Dispersion correction	-0.020034232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.06647	-14.89161	-0.82514
y	3.69664	-3.02245	0.67419
z	-5.58456	4.77900	-0.80557
μ [Debye]			3.39530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85648073	Eh
Final Single Point Energy	-1981.87651496
CPCM Dielectric	-0.03180485	Eh
Nuclear Repulsion	2138.24902728	Eh
Dispersion correction	-0.020034232	Eh

Report data

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