Malathion_CONF805_gas

Title:	Malathion_CONF805_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382651
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_CONF805_gas
S	-1.478296	0.860648	-0.262776
S	-1.699802	-1.929368	1.685599
P	-2.460887	-0.926517	0.250926
O	1.010334	2.327407	1.306947
O	2.771595	-1.767858	-1.354546
O	-2.595569	-1.778524	-1.093186
O	-3.954613	-0.358572	0.417755
O	1.487135	2.210686	-0.880388
O	2.889909	-0.334127	0.364076
C	0.255386	0.428936	0.147520
C	0.833507	-0.555824	-0.849644
C	1.006475	1.750817	0.117351
C	2.276883	-0.853793	-0.529324
C	1.709786	3.569153	1.441830
C	4.145569	-2.139491	-1.204923
C	3.199957	3.360353	1.607532
C	5.070547	-1.177171	-1.918558
C	-3.145967	-1.248453	-2.293993
C	-4.330441	0.307799	1.618480
H	0.253803	0.017048	1.157719
H	0.269951	-1.491199	-0.829518
H	0.761094	-0.164305	-1.866223
H	1.496681	4.216619	0.589582
H	1.282115	4.028500	2.332107
H	4.403433	-2.217718	-0.147759
H	4.211344	-3.134435	-1.643822
H	3.414512	2.699247	2.446086
H	3.680108	4.319910	1.802080
H	3.648493	2.935354	0.711718
H	5.044457	-0.186060	-1.468811
H	4.811621	-1.088062	-2.973293
H	6.095389	-1.544492	-1.857078
H	-4.221566	-1.099171	-2.201916
H	-2.952029	-1.980810	-3.073662
H	-2.670905	-0.304719	-2.568853
H	-3.755610	1.225342	1.757625
H	-4.185352	-0.338140	2.484920
H	-5.384285	0.556834	1.523007

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	1.833132
S1	P3	2.103172
S2	P3	1.908729
P3	O7	1.606739
P3	O6	1.597089
O4	C14	1.431558
O4	C12	1.321972
O5	C15	1.431189
O5	C13	1.327119
O6	C18	1.423324
O7	C19	1.423741
O8	C12	1.199165
O9	C13	1.201673
C10	H20	1.090943
C10	C12	1.520662
C10	C11	1.516019
C11	H21	1.092212
C11	H22	1.091771
C11	C13	1.508219
C14	C16	1.513824
C14	H23	1.091308
C14	H24	1.089264
C15	H25	1.090967
C15	C17	1.513578
C15	H26	1.089437
C16	H27	1.089159
C16	H28	1.090479
C16	H29	1.088252
C17	H30	1.088694
C17	H32	1.090415
C17	H31	1.089701
C18	H34	1.087126
C18	H33	1.089806
C18	H35	1.091726
C19	H37	1.090416
C19	H36	1.091640
C19	H38	1.087070

Total SCF energy

	Value	Units
Total Energy	-1981.83682790	Eh
Nuclear Repulsion	2084.48006633	Eh
Electronic Energy	-4066.31689423	Eh
One Electron Energy	-6875.22049166	Eh
Two Electron Energy	2808.90359743	Eh
Potential Energy	-3958.09194050	Eh
Kinetic Energy	1976.25511259	Eh
Virial Ratio	2.00282439
Dispersion correction	-0.017866154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70401	-18.05606	-0.35205
y	7.44462	-6.99626	0.44836
z	-4.24901	3.73067	-0.51835
μ [Debye]			1.95843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8368279	Eh
Final Single Point Energy	-1981.85469406
Nuclear Repulsion	2084.48006633	Eh
Dispersion correction	-0.017866154	Eh

Report data

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