Malathion_CONF620_octanol

Title:	Malathion_CONF620_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382625
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_CONF620_octanol
S	-1.419559	-1.051337	0.218505
S	-1.682539	2.158225	1.372079
P	-2.348654	0.833028	0.159541
O	1.013979	1.008092	-0.982851
O	2.922861	-0.528018	1.175541
O	-3.871153	0.364831	0.324729
O	-2.329087	1.327960	-1.352783
O	1.408242	-1.127293	-1.530029
O	3.087763	-2.603413	1.995294
C	0.333527	-0.629007	0.552978
C	0.968088	-1.849536	1.203001
C	0.987598	-0.291706	-0.770904
C	2.441872	-1.715901	1.498616
C	1.602380	1.494226	-2.204183
C	4.324939	-0.260459	1.366215
C	0.623804	1.479879	-3.353575
C	5.164005	-0.811508	0.237624
C	-4.396265	-0.007006	1.602041
C	-2.826997	0.536677	-2.439569
H	0.344291	0.226622	1.230123
H	0.465988	-2.062185	2.149546
H	0.845975	-2.741551	0.584026
H	1.906644	2.513192	-1.971293
H	2.501127	0.921769	-2.437126
H	4.389224	0.825771	1.398815
H	4.650297	-0.644177	2.333937
H	1.119506	1.880356	-4.238973
H	-0.241659	2.108772	-3.148462
H	0.282466	0.473518	-3.595191
H	4.833859	-0.428017	-0.728256
H	5.150237	-1.900409	0.203352
H	6.198721	-0.497973	0.382383
H	-4.220446	0.773487	2.342814
H	-3.957337	-0.942255	1.952011
H	-5.466806	-0.142924	1.471894
H	-2.356487	-0.447197	-2.467254
H	-2.578662	1.071703	-3.352187
H	-3.908639	0.422406	-2.378099

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	1.833997
S1	P3	2.101791
S2	P3	1.915752
P3	O7	1.591372
P3	O6	1.601405
O4	C12	1.317229
O4	C14	1.440206
O5	C13	1.321663
O5	C15	1.440058
O6	C18	1.430221
O7	C19	1.433578
O8	C12	1.204748
O9	C13	1.204799
C10	H20	1.091211
C10	C11	1.521476
C10	C12	1.514676
C11	H22	1.092581
C11	C13	1.509068
C11	H21	1.092370
C14	H23	1.088626
C14	H24	1.090741
C14	C16	1.509609
C15	H25	1.088619
C15	H26	1.090680
C15	C17	1.510432
C16	H29	1.089795
C16	H28	1.089314
C16	H27	1.090886
C17	H30	1.090406
C17	H32	1.090824
C17	H31	1.089527
C18	H34	1.090792
C18	H35	1.086954
C18	H33	1.090333
C19	H38	1.089397
C19	H37	1.086644
C19	H36	1.090942

Solvation input


CPCM Dielectric	-0.03196040Eh
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	-1981.85693958	Eh
Nuclear Repulsion	2135.50450915	Eh
Electronic Energy	-4117.36144873	Eh
One Electron Energy	-6977.47911827	Eh
Two Electron Energy	2860.11766954	Eh
Potential Energy	-3958.04920332	Eh
Kinetic Energy	1976.19226375	Eh
Virial Ratio	2.00286646
Dispersion correction	-0.020338955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36839	-13.06663	-0.69823
y	-0.14901	0.66099	0.51198
z	-10.44061	9.54329	-0.89732
μ [Debye]			3.16945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.85693958	Eh
Final Single Point Energy	-1981.87727853
CPCM Dielectric	-0.0319604	Eh
Nuclear Repulsion	2135.50450915	Eh
Dispersion correction	-0.020338955	Eh

Report data

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