Malathion_CONF694_gas

Title:	Malathion_CONF694_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382661
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_CONF694_gas
S	-1.413094	-1.212518	0.227362
S	-1.578470	2.105898	1.063602
P	-2.321967	0.658076	0.046513
O	0.601896	0.554069	-1.427894
O	2.847259	-0.389632	1.316243
O	-3.837195	0.252841	0.395600
O	-2.437587	0.850232	-1.535854
O	1.701918	-1.399820	-1.385640
O	3.222913	-2.516558	1.908412
C	0.343761	-0.753969	0.486392
C	1.005550	-1.861066	1.288233
C	0.981820	-0.587166	-0.876082
C	2.484826	-1.652797	1.530121
C	1.004992	0.829245	-2.770839
C	4.234323	-0.058284	1.428811
C	2.398656	1.414303	-2.840059
C	5.003429	-0.424987	0.178043
C	-4.265020	0.171264	1.748582
C	-2.862855	2.100427	-2.069749
H	0.352331	0.194130	1.029555
H	0.517463	-1.944383	2.262843
H	0.893408	-2.830138	0.800762
H	0.927184	-0.073443	-3.379008
H	0.268753	1.544987	-3.134321
H	4.246919	1.019400	1.589147
H	4.665360	-0.538051	2.308951
H	2.617000	1.713881	-3.865646
H	3.153274	0.689432	-2.539312
H	2.487265	2.297452	-2.207476
H	4.570661	0.046117	-0.703971
H	5.023846	-1.501572	0.018802
H	6.033562	-0.079572	0.271517
H	-3.734865	-0.618504	2.284693
H	-5.326062	-0.064850	1.727888
H	-4.111655	1.117488	2.268464
H	-2.775234	2.021600	-3.150577
H	-2.234350	2.916327	-1.710864
H	-3.902234	2.310034	-1.813040

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	1.834095
S1	P3	2.087553
S2	P3	1.919231
P3	O7	1.598179
P3	O6	1.606858
O4	C14	1.428884
O4	C12	1.323350
O5	C13	1.331423
O5	C15	1.430528
O6	C18	1.421355
O7	C19	1.424389
O8	C12	1.199415
O9	C13	1.197481
C10	H20	1.092699
C10	C11	1.518742
C10	C12	1.513697
C11	C13	1.513322
C11	H21	1.093177
C11	H22	1.090552
C14	H23	1.091224
C14	C16	1.513071
C14	H24	1.089245
C15	H25	1.089619
C15	H26	1.091153
C15	C17	1.513412
C16	H29	1.089938
C16	H27	1.090527
C16	H28	1.088731
C17	H32	1.090515
C17	H31	1.088490
C17	H30	1.089576
C18	H33	1.091885
C18	H34	1.087193
C18	H35	1.090476
C19	H37	1.090647
C19	H36	1.087235
C19	H38	1.090937

Total SCF energy

	Value	Units
Total Energy	-1981.83376445	Eh
Nuclear Repulsion	2136.67671936	Eh
Electronic Energy	-4118.51048381	Eh
One Electron Energy	-6979.32557286	Eh
Two Electron Energy	2860.81508906	Eh
Potential Energy	-3958.11069020	Eh
Kinetic Energy	1976.27692575	Eh
Virial Ratio	2.00281177
Dispersion correction	-0.019843335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.83457	-15.53450	-0.69994
y	6.79998	-5.56592	1.23406
z	-7.55979	7.00867	-0.55113
μ [Debye]			3.86867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83376445	Eh
Final Single Point Energy	-1981.85360778
Nuclear Repulsion	2136.67671936	Eh
Dispersion correction	-0.019843335	Eh

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