Malathion_CONF794_gas

Title:	Malathion_CONF794_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382653
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_CONF794_gas
S	0.067073	0.230836	-1.266959
S	-1.283691	-1.138706	1.566747
P	-1.592704	-0.421279	-0.189551
O	-0.129279	2.481954	0.754892
O	2.607942	-1.710220	0.664737
O	-2.241515	-1.421207	-1.267296
O	-2.611549	0.803954	-0.299352
O	1.975664	3.011729	0.213629
O	3.199096	-1.709465	-1.496990
C	1.240625	0.726514	0.047599
C	2.649334	0.365883	-0.406794
C	1.094028	2.207744	0.333668
C	2.848587	-1.128586	-0.508819
C	-0.436056	3.842248	1.073947
C	2.719308	-3.131883	0.758752
C	-1.888754	3.902382	1.478859
C	1.481875	-3.836026	0.246249
C	-1.744410	-2.743923	-1.417914
C	-3.842285	0.770304	0.417680
H	0.969667	0.166342	0.949275
H	2.883316	0.818765	-1.369271
H	3.360797	0.768977	0.318502
H	0.213612	4.184285	1.883044
H	-0.241890	4.477845	0.207323
H	3.612491	-3.475773	0.234231
H	2.854668	-3.324514	1.822371
H	-2.539375	3.607441	0.656894
H	-2.145837	4.922543	1.762936
H	-2.091866	3.254720	2.331311
H	1.374362	-3.716837	-0.830964
H	0.586573	-3.453833	0.736999
H	1.556866	-4.903316	0.457294
H	-0.718539	-2.738905	-1.790903
H	-2.384788	-3.239196	-2.143618
H	-1.777561	-3.287740	-0.472707
H	-4.506889	-0.001701	0.027445
H	-4.309111	1.742472	0.280315
H	-3.674657	0.596965	1.481371

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	1.830569
S1	P3	2.083488
S2	P3	1.922179
P3	O6	1.606968
P3	O7	1.597278
O4	C14	1.430492
O4	C12	1.322536
O5	C13	1.331706
O5	C15	1.429114
O6	C18	1.421048
O7	C19	1.424773
O8	C12	1.199201
O9	C13	1.198649
C10	C11	1.523479
C10	H20	1.095550
C10	C12	1.515707
C11	C13	1.511141
C11	H22	1.093032
C11	H21	1.089133
C14	C16	1.509272
C14	H24	1.092118
C14	H23	1.092564
C15	H26	1.089364
C15	C17	1.513181
C15	H25	1.091402
C16	H28	1.089734
C16	H29	1.089677
C16	H27	1.089002
C17	H32	1.090537
C17	H30	1.089106
C17	H31	1.090171
C18	H35	1.090987
C18	H33	1.091585
C18	H34	1.087210
C19	H37	1.087155
C19	H38	1.090681
C19	H36	1.090859

Total SCF energy

	Value	Units
Total Energy	-1981.83434631	Eh
Nuclear Repulsion	2167.80353163	Eh
Electronic Energy	-4149.63787793	Eh
One Electron Energy	-7041.47137113	Eh
Two Electron Energy	2891.83349319	Eh
Potential Energy	-3958.10209736	Eh
Kinetic Energy	1976.26775105	Eh
Virial Ratio	2.00281672
Dispersion correction	-0.021296204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99283	3.70365	-1.28918
y	-2.40144	2.26810	-0.13333
z	5.67357	-5.05541	0.61816
μ [Debye]			3.64984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83434631	Eh
Final Single Point Energy	-1981.85564251
Nuclear Repulsion	2167.80353163	Eh
Dispersion correction	-0.021296204	Eh

Report data

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