Malathion_CONF886_water

Title:	Malathion_CONF886_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382578
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_CONF886_water
S	-0.836218	0.610221	-0.564888
S	-2.650755	-0.636077	2.039962
P	-2.163117	-0.816599	0.191126
O	0.842602	2.757539	-0.369997
O	2.233541	-2.183066	-0.004774
O	-1.565665	-2.264432	-0.117108
O	-3.319093	-0.695054	-0.910905
O	2.232903	2.148965	1.272892
O	2.313937	-0.132185	-0.898782
C	0.319095	0.792772	0.843577
C	1.104134	-0.473884	1.136142
C	1.249365	1.969192	0.598139
C	1.941084	-0.896364	-0.039354
C	1.640561	3.908351	-0.719090
C	3.097307	-2.724814	-1.024156
C	1.391883	5.078646	0.201029
C	4.554145	-2.435819	-0.749310
C	-1.097551	-2.657138	-1.414841
C	-4.283170	0.362119	-0.851683
H	-0.277919	1.045133	1.726449
H	1.776021	-0.294080	1.980961
H	0.444898	-1.278142	1.459384
H	2.694505	3.629892	-0.744780
H	1.332032	4.145499	-1.735067
H	2.906575	-3.795650	-0.995349
H	2.791820	-2.357679	-2.004582
H	1.941620	5.940836	-0.177194
H	1.731476	4.889185	1.218148
H	0.335517	5.345356	0.228146
H	4.787400	-1.373664	-0.809171
H	5.160417	-2.949821	-1.495731
H	4.853590	-2.804398	0.231628
H	-0.392564	-1.932576	-1.823825
H	-1.929762	-2.783701	-2.105699
H	-0.591069	-3.609530	-1.285577
H	-4.817109	0.349450	0.098253
H	-4.986077	0.188801	-1.661638
H	-3.811723	1.335762	-0.988858

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	1.830805
S1	P3	2.089984
S2	P3	1.920566
P3	O7	1.601726
P3	O6	1.596301
O4	C12	1.313101
O4	C14	1.443251
O5	C13	1.319973
O5	C15	1.441777
O6	C18	1.434385
O7	C19	1.431980
O8	C12	1.206216
O9	C13	1.208969
C10	C12	1.519739
C10	C11	1.518650
C10	H20	1.095251
C11	H22	1.088994
C11	H21	1.094295
C11	C13	1.503584
C14	H24	1.087952
C14	H23	1.090412
C14	C16	1.509321
C15	H26	1.090571
C15	H25	1.088071
C15	C17	1.510442
C16	H27	1.090245
C16	H28	1.088921
C16	H29	1.089853
C17	H30	1.089112
C17	H32	1.089843
C17	H31	1.090371
C18	H35	1.086409
C18	H34	1.088980
C18	H33	1.090534
C19	H38	1.090440
C19	H37	1.086345
C19	H36	1.089784

Solvation input


CPCM Dielectric	-0.03694532Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84880405	Eh
Nuclear Repulsion	2129.56364717	Eh
Electronic Energy	-4111.41245122	Eh
One Electron Energy	-6966.18242606	Eh
Two Electron Energy	2854.76997483	Eh
Potential Energy	-3958.04904592	Eh
Kinetic Energy	1976.20024187	Eh
Virial Ratio	2.00285829
Dispersion correction	-0.019278583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.25441	-15.19727	0.05715
y	3.83747	-4.05650	-0.21902
z	-8.74573	6.78835	-1.95737
μ [Debye]			5.00841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84880405	Eh
Final Single Point Energy	-1981.86808263
CPCM Dielectric	-0.03694532	Eh
Nuclear Repulsion	2129.56364717	Eh
Dispersion correction	-0.019278583	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License