Malathion_CONF658_gas

Title:	Malathion_CONF658_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382669
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_CONF658_gas
S	-1.195872	-0.909567	-0.928442
S	-2.036633	0.438462	2.107771
P	-2.484040	0.226337	0.254988
O	0.431579	1.831348	-0.246227
O	3.618134	-2.308924	-0.300380
O	-3.861995	-0.540711	-0.061324
O	-2.686587	1.554739	-0.610353
O	1.638054	0.797106	-1.828781
O	3.013017	-0.415702	0.731857
C	0.438808	-0.503809	-0.209917
C	1.374933	-1.661747	-0.501054
C	0.929807	0.772373	-0.861101
C	2.749663	-1.370628	0.052980
C	0.780357	3.124790	-0.743920
C	4.976255	-2.160741	0.127862
C	2.141457	3.566908	-0.251434
C	5.187703	-2.612514	1.557017
C	-4.216912	-1.702397	0.677650
C	-3.349598	2.680922	-0.043705
H	0.306869	-0.361782	0.865137
H	0.992049	-2.577605	-0.043887
H	1.452380	-1.853014	-1.572968
H	0.732475	3.135207	-1.834037
H	-0.000054	3.783151	-0.364045
H	5.547344	-2.783274	-0.559827
H	5.298675	-1.126762	-0.005186
H	2.935826	2.936698	-0.646539
H	2.192309	3.545307	0.836553
H	2.331202	4.590135	-0.577410
H	4.852015	-3.639090	1.702649
H	4.668633	-1.969387	2.265111
H	6.251789	-2.575581	1.792958
H	-3.509974	-2.515740	0.501381
H	-5.201106	-2.006571	0.329930
H	-4.256055	-1.493299	1.747304
H	-4.407159	2.474304	0.126465
H	-3.257960	3.489100	-0.765087
H	-2.887230	2.978124	0.898206

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	1.831146
S1	P3	2.085704
S2	P3	1.917805
P3	O6	1.608470
P3	O7	1.598278
O4	C12	1.322017
O4	C14	1.429103
O5	C15	1.431727
O5	C13	1.326463
O6	C18	1.421817
O7	C19	1.424416
O8	C12	1.199429
O9	C13	1.200880
C10	C12	1.514517
C10	H20	1.092392
C10	C11	1.517205
C11	C13	1.510492
C11	H22	1.091595
C11	H21	1.092885
C14	H24	1.089397
C14	H23	1.091218
C14	C16	1.513474
C15	C17	1.513702
C15	H25	1.089315
C15	H26	1.091224
C16	H29	1.090531
C16	H27	1.088253
C16	H28	1.089389
C17	H32	1.090555
C17	H31	1.088321
C17	H30	1.089841
C18	H34	1.087230
C18	H33	1.091952
C18	H35	1.090603
C19	H38	1.090555
C19	H36	1.090910
C19	H37	1.087171

Total SCF energy

	Value	Units
Total Energy	-1981.83615618	Eh
Nuclear Repulsion	2100.44226524	Eh
Electronic Energy	-4082.27842142	Eh
One Electron Energy	-6907.38658614	Eh
Two Electron Energy	2825.10816473	Eh
Potential Energy	-3958.11038897	Eh
Kinetic Energy	1976.27423279	Eh
Virial Ratio	2.00281435
Dispersion correction	-0.018275556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.50423	-15.72593	-0.22170
y	2.97658	-3.19499	-0.21841
z	3.54269	-3.48160	0.06109
μ [Debye]			0.80613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83615618	Eh
Final Single Point Energy	-1981.85443174
Nuclear Repulsion	2100.44226524	Eh
Dispersion correction	-0.018275556	Eh

Report data

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