Malathion_CONF834_gas

Title:	Malathion_CONF834_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382644
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_CONF834_gas
S	-0.296214	0.194206	-0.890955
S	-3.100878	0.048144	1.060031
P	-1.985888	-0.833145	-0.238067
O	1.536437	2.226913	-0.866937
O	2.452300	-0.529504	0.566092
O	-1.382647	-2.251580	0.170205
O	-2.668552	-1.178515	-1.649732
O	1.879038	2.567759	1.318179
O	1.523759	-2.133355	1.825997
C	0.186199	1.024194	0.668067
C	0.542076	0.053673	1.788457
C	1.309533	2.018111	0.418035
C	1.536941	-1.011669	1.403572
C	2.555631	3.167205	-1.226638
C	3.421397	-1.432430	0.027864
C	2.063384	4.596684	-1.164576
C	2.870302	-2.209496	-1.148929
C	-2.031509	-3.155464	1.059059
C	-3.454532	-0.194940	-2.312068
H	-0.681079	1.607271	0.996332
H	0.954016	0.627880	2.623883
H	-0.356389	-0.429895	2.167280
H	3.432039	3.025977	-0.592184
H	2.826103	2.895894	-2.246171
H	4.249558	-0.795594	-0.281551
H	3.784068	-2.103895	0.807381
H	2.841396	5.263013	-1.538393
H	1.829742	4.899421	-0.145648
H	1.178739	4.738173	-1.784902
H	2.496752	-1.540168	-1.922980
H	2.059705	-2.871578	-0.849259
H	3.661821	-2.821736	-1.582738
H	-1.250421	-3.767958	1.501841
H	-2.732034	-3.788639	0.513751
H	-2.565497	-2.624478	1.848086
H	-2.854270	0.676560	-2.581923
H	-4.288473	0.128913	-1.688083
H	-3.836937	-0.657406	-3.218537

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	1.830888
S1	P3	2.082477
S2	P3	1.924820
P3	O6	1.594536
P3	O7	1.605649
O4	C12	1.321453
O4	C14	1.432582
O5	C15	1.429725
O5	C13	1.331066
O6	C18	1.424110
O7	C19	1.422629
O8	C12	1.198628
O9	C13	1.198664
C10	C12	1.520614
C10	C11	1.524412
C10	H20	1.095403
C11	H21	1.094233
C11	H22	1.088386
C11	C13	1.507596
C14	H24	1.089134
C14	C16	1.513132
C14	H23	1.091132
C15	H25	1.089563
C15	H26	1.090891
C15	C17	1.514060
C16	H27	1.090429
C16	H28	1.088326
C16	H29	1.089688
C17	H32	1.090656
C17	H30	1.089355
C17	H31	1.088679
C18	H34	1.090416
C18	H33	1.086878
C18	H35	1.090712
C19	H36	1.092084
C19	H37	1.090732
C19	H38	1.087104

Total SCF energy

	Value	Units
Total Energy	-1981.83272686	Eh
Nuclear Repulsion	2166.65431787	Eh
Electronic Energy	-4148.48704472	Eh
One Electron Energy	-7039.52283126	Eh
Two Electron Energy	2891.03578653	Eh
Potential Energy	-3958.10959322	Eh
Kinetic Energy	1976.27686636	Eh
Virial Ratio	2.00281128
Dispersion correction	-0.020067189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.90644	-11.52405	0.38239
y	3.13168	-2.88111	0.25058
z	-7.55978	6.14330	-1.41648
μ [Debye]			3.78329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83272686	Eh
Final Single Point Energy	-1981.85279404
Nuclear Repulsion	2166.65431787	Eh
Dispersion correction	-0.020067189	Eh

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