Malathion_CONF916_octanol

Title:	Malathion_CONF916_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382603
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_CONF916_octanol
S	-0.990055	-0.261704	1.663096
S	-4.078651	-0.607884	0.655910
P	-2.304319	-0.191224	0.053361
O	0.724031	2.160774	0.375435
O	3.093796	-2.395704	-0.570070
O	-1.628308	-1.144870	-1.027526
O	-2.118571	1.238587	-0.649476
O	0.987657	0.671786	-1.270030
O	3.409858	-0.403425	0.398621
C	0.711209	-0.111200	0.978736
C	1.254141	-1.452806	0.525866
C	0.817783	0.941088	-0.108300
C	2.700194	-1.338819	0.117545
C	0.862884	3.261331	-0.543852
C	4.461582	-2.467399	-1.009782
C	0.749976	4.538726	0.246250
C	5.386062	-2.961284	0.077741
C	-2.118785	-1.190761	-2.376054
C	-2.681165	2.414190	-0.062870
H	1.271540	0.241925	1.848491
H	1.199819	-2.162997	1.356255
H	0.667028	-1.879238	-0.285486
H	1.833332	3.194014	-1.040003
H	0.086781	3.199998	-1.309169
H	4.440946	-3.169490	-1.842033
H	4.781797	-1.499795	-1.398734
H	-0.220290	4.631516	0.735155
H	0.862189	5.384798	-0.431847
H	1.530651	4.614777	1.003552
H	5.459297	-2.262212	0.910380
H	6.386464	-3.085089	-0.339053
H	5.066080	-3.929781	0.463203
H	-3.208747	-1.158552	-2.409104
H	-1.782518	-2.134415	-2.797573
H	-1.709488	-0.366788	-2.958655
H	-2.453301	3.238911	-0.733108
H	-2.248151	2.613567	0.918842
H	-3.763456	2.321867	0.035581

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	1.839918
S1	P3	2.079304
S2	P3	1.919616
P3	O6	1.592089
P3	O7	1.604008
O4	C12	1.315455
O4	C14	1.440692
O5	C15	1.438515
O5	C13	1.320887
O6	C18	1.435688
O7	C19	1.429217
O8	C12	1.204574
O9	C13	1.207306
C10	C12	1.516679
C10	C11	1.516500
C10	H20	1.093225
C11	C13	1.506914
C11	H21	1.094015
C11	H22	1.088503
C14	H23	1.092001
C14	H24	1.091699
C14	C16	1.506236
C15	H26	1.090907
C15	H25	1.089036
C15	C17	1.510395
C16	H27	1.090438
C16	H29	1.090295
C16	H28	1.090067
C17	H31	1.090802
C17	H30	1.089657
C17	H32	1.090393
C18	H34	1.086847
C18	H33	1.090939
C18	H35	1.088981
C19	H38	1.090674
C19	H36	1.086879
C19	H37	1.091334

Solvation input


CPCM Dielectric	-0.03111709Eh
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	-1981.85959655	Eh
Nuclear Repulsion	2125.66068872	Eh
Electronic Energy	-4107.52028527	Eh
One Electron Energy	-6958.24510412	Eh
Two Electron Energy	2850.72481885	Eh
Potential Energy	-3958.04026987	Eh
Kinetic Energy	1976.18067332	Eh
Virial Ratio	2.00287369
Dispersion correction	-0.020186471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25305	-18.06259	1.19046
y	7.72981	-6.93506	0.79474
z	-7.80908	6.93854	-0.87053
μ [Debye]			4.25829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85959655	Eh
Final Single Point Energy	-1981.87978302
CPCM Dielectric	-0.03111709	Eh
Nuclear Repulsion	2125.66068872	Eh
Dispersion correction	-0.020186471	Eh

Report data

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