Malathion_CONF617_octanol

Title:	Malathion_CONF617_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382626
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_CONF617_octanol
S	0.156611	0.197196	-1.114202
S	-1.562662	-1.240660	1.483877
P	-1.650593	-0.392162	-0.240147
O	-0.288541	2.261321	1.123767
O	2.583156	-1.842515	0.750410
O	-2.246359	-1.264233	-1.444320
O	-2.557181	0.913580	-0.362946
O	1.762748	2.967006	0.565515
O	3.338482	-1.517435	-1.330470
C	1.186893	0.641070	0.337193
C	2.643912	0.369159	-0.013845
C	0.940742	2.095137	0.680623
C	2.894046	-1.091926	-0.294602
C	-0.769393	3.593265	1.380512
C	2.706216	-3.271311	0.646597
C	-1.166044	4.305709	0.108965
C	1.493468	-3.888443	-0.008462
C	-1.825895	-2.614630	-1.656368
C	-3.745864	1.072680	0.419802
H	0.863619	0.016682	1.175206
H	2.960526	0.951556	-0.878383
H	3.265949	0.673407	0.832443
H	-1.632909	3.447694	2.026868
H	-0.023984	4.158548	1.941833
H	3.625269	-3.535452	0.121801
H	2.802294	-3.612242	1.676001
H	-1.613560	5.265974	0.368362
H	-1.905478	3.737342	-0.454747
H	-0.313072	4.504350	-0.539435
H	1.395837	-3.595366	-1.053393
H	0.578337	-3.615213	0.517943
H	1.586095	-4.975020	0.024033
H	-0.771610	-2.662311	-1.931613
H	-2.423022	-3.001107	-2.477922
H	-1.998458	-3.226578	-0.771472
H	-4.460833	0.272285	0.230188
H	-4.186275	2.019163	0.119401
H	-3.515793	1.105145	1.483379

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	1.834408
S1	P3	2.092200
S2	P3	1.923523
P3	O7	1.594347
P3	O6	1.601711
O4	C14	1.439170
O4	C12	1.317243
O5	C13	1.323664
O5	C15	1.437838
O6	C18	1.430149
O7	C19	1.432122
O8	C12	1.203785
O9	C13	1.204825
C10	C11	1.523177
C10	C12	1.514214
C10	H20	1.093907
C11	C13	1.508695
C11	H21	1.089430
C11	H22	1.093481
C14	H24	1.090991
C14	H23	1.088406
C14	C16	1.510543
C15	H25	1.090798
C15	H26	1.088640
C15	C17	1.510203
C16	H27	1.090718
C16	H29	1.089698
C16	H28	1.089759
C17	H32	1.091002
C17	H30	1.089636
C17	H31	1.090514
C18	H35	1.089633
C18	H33	1.090665
C18	H34	1.086681
C19	H38	1.088661
C19	H37	1.086293
C19	H36	1.089847

Solvation input


CPCM Dielectric	-0.02980355Eh
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	-1981.85482709	Eh
Nuclear Repulsion	2171.08917380	Eh
Electronic Energy	-4152.94400090	Eh
One Electron Energy	-7048.70688362	Eh
Two Electron Energy	2895.76288272	Eh
Potential Energy	-3958.06090985	Eh
Kinetic Energy	1976.20608276	Eh
Virial Ratio	2.00285838
Dispersion correction	-0.021604315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43577	1.74441	-1.69136
y	-1.08490	0.78821	-0.29669
z	1.69005	-0.85055	0.83950
μ [Debye]			4.85841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85482709	Eh
Final Single Point Energy	-1981.87643141
CPCM Dielectric	-0.02980355	Eh
Nuclear Repulsion	2171.0891738	Eh
Dispersion correction	-0.021604315	Eh

Report data

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