Malathion_CONF885_water

Title:	Malathion_CONF885_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382579
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_CONF885_water
S	-0.744490	0.553955	-0.636630
S	-2.689307	-0.602465	1.915203
P	-2.068159	-0.878723	0.118986
O	0.868962	2.758123	-0.481475
O	2.487619	-1.992620	0.548813
O	-1.383764	-2.310324	-0.051867
O	-3.155869	-0.899560	-1.054949
O	2.040633	2.385012	1.387630
O	2.452006	-0.079618	-0.615879
C	0.263189	0.895285	0.852248
C	1.065481	-0.304453	1.324312
C	1.167743	2.090193	0.608696
C	2.064136	-0.766912	0.299691
C	1.655286	3.918809	-0.825336
C	3.516827	-2.559097	-0.285525
C	1.208228	5.150041	-0.075309
C	2.952518	-3.186018	-1.538173
C	-0.799640	-2.754323	-1.284802
C	-4.125749	0.146044	-1.184893
H	-0.426688	1.185215	1.651684
H	1.615129	-0.032444	2.230638
H	0.409810	-1.120898	1.624409
H	2.712752	3.707775	-0.663231
H	1.497659	4.039661	-1.894953
H	4.266894	-1.802843	-0.518517
H	3.988245	-3.313567	0.341510
H	0.150756	5.354173	-0.241328
H	1.773690	6.006263	-0.443945
H	1.385932	5.072106	0.996260
H	2.218270	-3.955961	-1.302211
H	3.766116	-3.660839	-2.087426
H	2.491508	-2.452246	-2.198451
H	-1.571497	-3.000562	-2.012752
H	-0.227905	-3.648335	-1.052145
H	-0.130962	-2.002528	-1.705178
H	-4.650651	0.313187	-0.244327
H	-4.836263	-0.178728	-1.940103
H	-3.658572	1.076295	-1.509153

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	1.829940
S1	P3	2.091799
S2	P3	1.920557
P3	O6	1.595954
P3	O7	1.600522
O4	C12	1.312964
O4	C14	1.443516
O5	C15	1.440932
O5	C13	1.320515
O6	C18	1.434735
O7	C19	1.432076
O8	C12	1.206480
O9	C13	1.208753
C10	C12	1.518335
C10	C11	1.518515
C10	H20	1.095029
C11	H22	1.089287
C11	C13	1.503672
C11	H21	1.094317
C14	C16	1.509415
C14	H24	1.087903
C14	H23	1.090435
C15	H25	1.090324
C15	H26	1.088408
C15	C17	1.510166
C16	H29	1.088996
C16	H28	1.090301
C16	H27	1.089715
C17	H31	1.090447
C17	H32	1.089458
C17	H30	1.089775
C18	H34	1.086401
C18	H35	1.090432
C18	H33	1.089178
C19	H38	1.090305
C19	H37	1.086577
C19	H36	1.090011

Solvation input


CPCM Dielectric	-0.03699096Eh
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	-1981.84910410	Eh
Nuclear Repulsion	2137.78526240	Eh
Electronic Energy	-4119.63436649	Eh
One Electron Energy	-6982.54087561	Eh
Two Electron Energy	2862.90650912	Eh
Potential Energy	-3958.05285963	Eh
Kinetic Energy	1976.20375553	Eh
Virial Ratio	2.00285666
Dispersion correction	-0.019757357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23896	-12.01127	0.22769
y	2.15994	-2.49291	-0.33297
z	-10.64394	8.65789	-1.98605
μ [Debye]			5.15120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8491041	Eh
Final Single Point Energy	-1981.86886146
CPCM Dielectric	-0.03699096	Eh
Nuclear Repulsion	2137.7852624	Eh
Dispersion correction	-0.019757357	Eh

Report data

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