Malathion_CONF537_water

Title:	Malathion_CONF537_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382593
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_CONF537_water
S	-0.659930	-0.058856	-0.863792
S	-3.163739	0.518970	1.387026
P	-2.313314	-0.750459	0.222186
O	1.735186	2.772987	0.285226
O	2.575139	-0.240691	0.410696
O	-1.877153	-2.071843	1.001659
O	-3.173139	-1.354683	-0.985466
O	1.270380	1.777321	-1.664286
O	1.547110	-1.813349	1.626057
C	0.086335	1.113122	0.323600
C	0.656840	0.420310	1.559264
C	1.104737	1.906610	-0.477073
C	1.623237	-0.681077	1.214572
C	2.773560	3.584055	-0.306190
C	3.538331	-1.166752	-0.127122
C	4.067413	2.822456	-0.470607
C	2.999590	-1.868378	-1.350273
C	-1.281309	-3.197151	0.340154
C	-3.914739	-0.495514	-1.858149
H	-0.694993	1.806839	0.649290
H	1.161375	1.157028	2.189845
H	-0.154271	0.008284	2.156672
H	2.425433	3.997708	-1.252946
H	2.897579	4.407526	0.393433
H	4.397215	-0.548730	-0.380944
H	3.848872	-1.873457	0.642334
H	4.833757	3.515130	-0.819483
H	3.992429	2.021000	-1.204432
H	4.406148	2.403038	0.476262
H	2.156100	-2.517770	-1.116129
H	3.787263	-2.488248	-1.778974
H	2.687242	-1.151960	-2.110133
H	-2.037617	-3.771359	-0.191884
H	-0.840991	-3.817249	1.115622
H	-0.499030	-2.891965	-0.355787
H	-4.471502	-1.139881	-2.532739
H	-3.250516	0.144014	-2.439971
H	-4.612024	0.125025	-1.295455

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	1.827661
S1	P3	2.095553
S2	P3	1.921334
P3	O6	1.594951
P3	O7	1.600878
O4	C14	1.444238
O4	C12	1.314981
O5	C15	1.440339
O5	C13	1.321467
O6	C18	1.434900
O7	C19	1.431683
O8	C12	1.205665
O9	C13	1.207127
C10	H20	1.094436
C10	C12	1.519159
C10	C11	1.527197
C11	H21	1.093134
C11	H22	1.088376
C11	C13	1.505254
C14	H24	1.087639
C14	C16	1.510338
C14	H23	1.090251
C15	H25	1.088145
C15	H26	1.089922
C15	C17	1.509510
C16	H27	1.090319
C16	H28	1.089244
C16	H29	1.089593
C17	H31	1.090162
C17	H32	1.090047
C17	H30	1.089958
C18	H33	1.088476
C18	H34	1.086164
C18	H35	1.090611
C19	H36	1.086400
C19	H37	1.090278
C19	H38	1.089908

Solvation input


CPCM Dielectric	-0.03647754Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84842294	Eh
Nuclear Repulsion	2167.99350673	Eh
Electronic Energy	-4149.84192967	Eh
One Electron Energy	-7042.95642801	Eh
Two Electron Energy	2893.11449834	Eh
Potential Energy	-3958.04844565	Eh
Kinetic Energy	1976.20002271	Eh
Virial Ratio	2.00285821
Dispersion correction	-0.021595035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.04507	-19.24055	1.80453
y	-0.20479	0.84705	0.64226
z	-8.22485	7.10226	-1.12259
μ [Debye]			5.64314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84842294	Eh
Final Single Point Energy	-1981.87001797
CPCM Dielectric	-0.03647754	Eh
Nuclear Repulsion	2167.99350673	Eh
Dispersion correction	-0.021595035	Eh

Report data

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