Malathion_CONF206_gas

Title:	Malathion_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382693
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_CONF206_gas
S	-0.516861	-0.771689	-0.148696
S	-2.766902	1.040012	1.679223
P	-2.421617	0.093091	0.051147
O	0.373538	1.902977	-1.023373
O	3.407173	-1.665487	1.667802
O	-3.309944	-1.216281	-0.251902
O	-2.714100	0.962448	-1.253060
O	2.349560	1.741110	0.018838
O	2.338343	-1.405250	-0.284348
C	0.510094	0.413075	0.786478
C	1.493454	-0.318798	1.677060
C	1.205596	1.407386	-0.121551
C	2.449573	-1.178102	0.889622
C	0.875561	2.878679	-1.941735
C	4.383360	-2.528414	1.076738
C	1.614012	2.237392	-3.096726
C	3.892220	-3.956251	0.970361
C	-3.532917	-2.169120	0.779293
C	-2.464962	0.482117	-2.567914
H	-0.179938	0.976450	1.428114
H	2.056915	0.398478	2.276647
H	0.946809	-0.948746	2.383163
H	-0.011765	3.404968	-2.291208
H	1.512168	3.595325	-1.420243
H	4.682968	-2.144404	0.100508
H	5.243470	-2.466336	1.742564
H	2.523642	1.739487	-2.766188
H	1.895531	3.004470	-3.818810
H	0.987917	1.508464	-3.611102
H	4.698808	-4.590943	0.601873
H	3.057747	-4.044071	0.276734
H	3.583382	-4.342923	1.941416
H	-4.143333	-2.960358	0.351218
H	-4.059722	-1.717901	1.620822
H	-2.593822	-2.597071	1.136807
H	-2.629681	1.320593	-3.240448
H	-3.149107	-0.324654	-2.832005
H	-1.436246	0.134534	-2.677166

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	2.101399
S1	C10	1.825610
S2	P3	1.914814
P3	O6	1.611030
P3	O7	1.594454
O4	C14	1.430877
O4	C12	1.323334
O5	C13	1.326690
O5	C15	1.430713
O6	C18	1.421613
O7	C19	1.421840
O8	C12	1.199889
O9	C13	1.200905
C10	H20	1.097831
C10	C12	1.515551
C10	C11	1.515180
C11	C13	1.507523
C11	H21	1.091548
C11	H22	1.092811
C14	H23	1.089247
C14	H24	1.091240
C14	C16	1.513461
C15	C17	1.513689
C15	H26	1.089480
C15	H25	1.090987
C16	H29	1.089915
C16	H28	1.090443
C16	H27	1.088389
C17	H32	1.089883
C17	H31	1.088658
C17	H30	1.090505
C18	H33	1.087158
C18	H35	1.092180
C18	H34	1.090547
C19	H38	1.091332
C19	H36	1.087417
C19	H37	1.090265

Total SCF energy

	Value	Units
Total Energy	-1981.83487401	Eh
Nuclear Repulsion	2122.96542480	Eh
Electronic Energy	-4104.80029881	Eh
One Electron Energy	-6952.39138163	Eh
Two Electron Energy	2847.59108282	Eh
Potential Energy	-3958.10579256	Eh
Kinetic Energy	1976.27091855	Eh
Virial Ratio	2.00281538
Dispersion correction	-0.018639039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.62457	-14.22223	0.40234
y	-8.16614	7.24186	-0.92428
z	-8.62566	8.01971	-0.60595
μ [Debye]			2.98955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83487401	Eh
Final Single Point Energy	-1981.85351305
Nuclear Repulsion	2122.9654248	Eh
Dispersion correction	-0.018639039	Eh

Report data

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