Malathion_CONF711_octanol

Title:	Malathion_CONF711_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382618
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_CONF711_octanol
S	-1.419919	-1.233701	-0.640627
S	-1.947909	0.672634	2.162877
P	-2.471204	0.270340	0.357235
O	0.672767	1.449797	-0.301895
O	2.934894	-0.772417	0.267847
O	-3.966832	-0.264370	0.147108
O	-2.416639	1.466756	-0.700160
O	1.144996	0.241146	-2.127318
O	3.358650	-2.921223	-0.185976
C	0.311676	-0.859195	-0.163949
C	1.130333	-2.108166	-0.454888
C	0.772804	0.328713	-0.985298
C	2.595080	-1.992169	-0.109915
C	1.027619	2.689490	-0.940496
C	4.290727	-0.516503	0.680979
C	2.517140	2.938121	-0.889470
C	4.521422	-0.927739	2.115680
C	-4.530147	-1.247364	1.021253
C	-2.737745	2.808754	-0.309369
H	0.320225	-0.627632	0.902411
H	0.732864	-2.950074	0.115423
H	1.063902	-2.391281	-1.508152
H	0.651203	2.708569	-1.964182
H	0.493264	3.449487	-0.372616
H	4.988174	-1.008022	0.001602
H	4.409892	0.559504	0.563787
H	2.887024	2.917941	0.135917
H	2.723622	3.929503	-1.295312
H	3.079008	2.215798	-1.480937
H	5.527174	-0.628914	2.413059
H	4.441203	-2.005143	2.256665
H	3.816268	-0.434847	2.785673
H	-4.518083	-0.907741	2.056623
H	-3.997737	-2.196644	0.948423
H	-5.559067	-1.393470	0.703557
H	-2.120523	3.137891	0.526230
H	-3.789771	2.897591	-0.036443
H	-2.537781	3.435993	-1.174160

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	2.088796
S1	C10	1.834638
S2	P3	1.922504
P3	O7	1.597646
P3	O6	1.602177
O4	C12	1.316767
O4	C14	1.438948
O5	C15	1.440296
O5	C13	1.321353
O6	C18	1.430989
O7	C19	1.434150
O8	C12	1.204327
O9	C13	1.204975
C10	C12	1.516040
C10	H20	1.091246
C10	C11	1.521438
C11	C13	1.509286
C11	H22	1.092672
C11	H21	1.091808
C14	C16	1.510991
C14	H24	1.088861
C14	H23	1.090865
C15	H26	1.088910
C15	H25	1.090677
C15	C17	1.510199
C16	H27	1.090248
C16	H28	1.090954
C16	H29	1.089624
C17	H30	1.090536
C17	H31	1.089546
C17	H32	1.090447
C18	H35	1.086717
C18	H34	1.090824
C18	H33	1.089716
C19	H36	1.089734
C19	H37	1.090477
C19	H38	1.086866

Solvation input


CPCM Dielectric	-0.03194363Eh
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	-1981.85632925	Eh
Nuclear Repulsion	2133.20783496	Eh
Electronic Energy	-4115.06416421	Eh
One Electron Energy	-6972.94505172	Eh
Two Electron Energy	2857.88088751	Eh
Potential Energy	-3958.04863393	Eh
Kinetic Energy	1976.19230468	Eh
Virial Ratio	2.00286613
Dispersion correction	-0.019978124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.45954	-16.03040	-0.57086
y	9.71920	-8.03032	1.68888
z	3.86839	-3.02794	0.84045
μ [Debye]			5.00971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85632925	Eh
Final Single Point Energy	-1981.87630737
CPCM Dielectric	-0.03194363	Eh
Nuclear Repulsion	2133.20783496	Eh
Dispersion correction	-0.019978124	Eh

Report data

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