Malathion_CONF765_gas

Title:	Malathion_CONF765_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382655
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_CONF765_gas
S	-0.525601	-0.251933	1.285639
S	-0.846246	0.366285	-2.085373
P	-1.694730	-0.137924	-0.434075
O	-0.358163	2.536203	0.465326
O	2.622779	-2.497376	0.122643
O	-2.921981	0.761194	0.053560
O	-2.385403	-1.592079	-0.428694
O	1.663517	2.511630	-0.499507
O	2.502431	-1.419324	2.076770
C	1.002755	0.641744	0.828401
C	1.957948	-0.248418	0.052780
C	0.807771	1.995093	0.162150
C	2.377757	-1.435192	0.882372
C	-0.704859	3.777228	-0.156980
C	3.087331	-3.681744	0.776369
C	-0.105740	4.970056	0.555700
C	3.271782	-4.744710	-0.280153
C	-3.985361	1.067351	-0.843454
C	-1.656001	-2.712719	-0.908217
H	1.441480	0.849044	1.811548
H	1.515581	-0.560328	-0.892777
H	2.858232	0.321160	-0.198326
H	-0.413042	3.754981	-1.208143
H	-1.792654	3.805570	-0.108137
H	4.026418	-3.475027	1.294890
H	2.362865	-3.996774	1.530802
H	0.979512	4.984731	0.477030
H	-0.382463	4.982108	1.609624
H	-0.484463	5.887222	0.103063
H	2.334349	-4.971914	-0.787539
H	3.631368	-5.662812	0.183764
H	4.001184	-4.440924	-1.030429
H	-4.591578	1.829392	-0.359854
H	-4.603353	0.189620	-1.035538
H	-3.606535	1.455065	-1.790439
H	-0.724591	-2.848084	-0.352505
H	-1.422724	-2.605388	-1.968303
H	-2.286844	-3.585717	-0.760271

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	P3	2.082613
S1	C10	1.828551
S2	P3	1.923782
P3	O6	1.597606
P3	O7	1.609852
O4	C14	1.430946
O4	C12	1.320651
O5	C15	1.430347
O5	C13	1.328706
O6	C18	1.424480
O7	C19	1.420494
O8	C12	1.198708
O9	C13	1.200992
C10	C12	1.521007
C10	H20	1.096372
C10	C11	1.518674
C11	H22	1.094525
C11	H21	1.089520
C11	C13	1.507612
C14	C16	1.513174
C14	H24	1.089260
C14	H23	1.091144
C15	H25	1.092465
C15	H26	1.092366
C15	C17	1.510019
C16	H27	1.088199
C16	H28	1.089714
C16	H29	1.090644
C17	H31	1.089694
C17	H32	1.089600
C17	H30	1.089882
C18	H35	1.091152
C18	H33	1.087232
C18	H34	1.090515
C19	H38	1.087187
C19	H37	1.090743
C19	H36	1.093007

Total SCF energy

	Value	Units
Total Energy	-1981.83326640	Eh
Nuclear Repulsion	2149.00678132	Eh
Electronic Energy	-4130.84004772	Eh
One Electron Energy	-7004.26950286	Eh
Two Electron Energy	2873.42945514	Eh
Potential Energy	-3958.10901217	Eh
Kinetic Energy	1976.27574577	Eh
Virial Ratio	2.00281212
Dispersion correction	-0.019404685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38808	-5.14627	-0.75819
y	-3.48592	2.91447	-0.57145
z	-2.77159	2.54639	-0.22520
μ [Debye]			2.48021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8332664	Eh
Final Single Point Energy	-1981.85267109
Nuclear Repulsion	2149.00678132	Eh
Dispersion correction	-0.019404685	Eh

Report data

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