Malathion_CONF679_octanol

Title:	Malathion_CONF679_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382619
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_CONF679_octanol
S	-0.404773	-0.041782	-0.704576
S	-3.230525	0.534120	1.141527
P	-2.306660	-0.648559	-0.057910
O	1.603201	1.822395	-0.862296
O	2.615660	-0.516129	0.770238
O	-2.179646	-2.118697	0.542290
O	-2.990969	-0.937686	-1.476900
O	1.836608	2.495283	1.258900
O	1.650441	-2.277398	1.757747
C	0.195491	0.843931	0.778686
C	0.608120	-0.115130	1.891696
C	1.313128	1.809845	0.418535
C	1.660718	-1.107222	1.469815
C	2.642497	2.702760	-1.334279
C	3.677243	-1.299842	0.198590
C	2.133813	4.104797	-1.568921
C	3.281337	-1.868213	-1.142253
C	-1.457360	-3.172204	-0.109001
C	-3.435697	0.135519	-2.312837
H	-0.632220	1.458721	1.146982
H	0.991378	0.463216	2.738232
H	-0.261114	-0.658458	2.259460
H	3.483729	2.689715	-0.640173
H	2.971406	2.251395	-2.268845
H	4.504565	-0.600517	0.090732
H	3.987174	-2.080661	0.893515
H	2.937311	4.702178	-2.001679
H	1.819318	4.592429	-0.646937
H	1.300055	4.112879	-2.271399
H	2.470428	-2.592087	-1.061995
H	4.140188	-2.380079	-1.578466
H	2.978188	-1.081140	-1.833261
H	-1.742392	-4.093419	0.391272
H	-0.384991	-3.025191	0.000045
H	-1.709384	-3.252439	-1.165378
H	-2.597454	0.738800	-2.662627
H	-4.145756	0.774231	-1.787445
H	-3.928326	-0.318802	-3.168174

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	1.828899
S1	P3	2.098459
S2	P3	1.921173
P3	O6	1.593009
P3	O7	1.601688
O4	C12	1.313327
O4	C14	1.441508
O5	C15	1.438035
O5	C13	1.323145
O6	C18	1.433790
O7	C19	1.431203
O8	C12	1.204188
O9	C13	1.205123
C10	C12	1.520464
C10	C11	1.526058
C10	H20	1.094858
C11	H21	1.094529
C11	H22	1.089047
C11	C13	1.506716
C14	C16	1.509809
C14	H24	1.088726
C14	H23	1.090699
C15	H25	1.088646
C15	H26	1.090255
C15	C17	1.509188
C16	H27	1.090758
C16	H28	1.089379
C16	H29	1.090272
C17	H31	1.090832
C17	H32	1.090356
C17	H30	1.089958
C18	H35	1.088984
C18	H34	1.087878
C18	H33	1.086349
C19	H36	1.090391
C19	H37	1.090034
C19	H38	1.086597

Solvation input


CPCM Dielectric	-0.03059173Eh
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	-1981.85434395	Eh
Nuclear Repulsion	2157.34090075	Eh
Electronic Energy	-4139.19524471	Eh
One Electron Energy	-7020.88024142	Eh
Two Electron Energy	2881.68499671	Eh
Potential Energy	-3958.05391737	Eh
Kinetic Energy	1976.19957342	Eh
Virial Ratio	2.00286144
Dispersion correction	-0.020619501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.56881	-16.02850	1.54030
y	2.27532	-2.18101	0.09432
z	-13.16414	10.32783	-2.83631
μ [Debye]			8.20733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85434395	Eh
Final Single Point Energy	-1981.87496345
CPCM Dielectric	-0.03059173	Eh
Nuclear Repulsion	2157.34090075	Eh
Dispersion correction	-0.020619501	Eh

Report data

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