Malathion_CONF967_water

Title:	Malathion_CONF967_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382572
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_CONF967_water
S	-0.725752	0.622838	-0.507520
S	-2.725329	-0.832689	1.847283
P	-2.055344	-0.893288	0.047629
O	0.851226	2.812196	-0.080756
O	2.498757	-1.990946	0.545866
O	-1.356333	-2.292802	-0.264270
O	-3.108774	-0.781011	-1.152277
O	1.963381	2.279514	1.781068
O	2.480577	0.033354	-0.410389
C	0.221130	0.825722	1.046889
C	1.018651	-0.407644	1.432281
C	1.120468	2.045980	0.949367
C	2.065012	-0.751715	0.409719
C	1.645569	3.999872	-0.281222
C	3.562459	-2.453727	-0.309382
C	1.137471	4.683897	-1.522750
C	3.052656	-2.924270	-1.649978
C	-0.736845	-2.597021	-1.521402
C	-4.092238	0.259563	-1.179276
H	-0.501621	1.033707	1.842648
H	1.525548	-0.221916	2.384280
H	0.362908	-1.256447	1.621657
H	1.553330	4.648286	0.591067
H	2.692733	3.713082	-0.388867
H	4.318896	-1.676147	-0.418456
H	4.010532	-3.278982	0.240745
H	1.730244	5.580889	-1.698678
H	0.096337	4.988249	-1.418763
H	1.230874	4.046416	-2.401620
H	2.619329	-2.116344	-2.237724
H	2.310133	-3.713995	-1.539595
H	3.888951	-3.333304	-2.217645
H	-0.165862	-3.509104	-1.371726
H	-0.061978	-1.801464	-1.838107
H	-1.487571	-2.765404	-2.292306
H	-4.772729	0.025598	-1.992887
H	-3.631380	1.229811	-1.364897
H	-4.649504	0.296561	-0.243671

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	1.831375
S1	P3	2.091565
S2	P3	1.921277
P3	O7	1.600655
P3	O6	1.595160
O4	C12	1.311767
O4	C14	1.442824
O5	C15	1.441207
O5	C13	1.319986
O6	C18	1.434118
O7	C19	1.432035
O8	C12	1.206966
O9	C13	1.208968
C10	C12	1.518996
C10	C11	1.518472
C10	H20	1.094924
C11	H22	1.089187
C11	H21	1.094414
C11	C13	1.502960
C14	H24	1.091049
C14	H23	1.090796
C14	C16	1.505804
C15	H25	1.090287
C15	H26	1.088327
C15	C17	1.509473
C16	H27	1.089461
C16	H29	1.089733
C16	H28	1.089680
C17	H32	1.090387
C17	H30	1.089019
C17	H31	1.089583
C18	H33	1.086425
C18	H35	1.089144
C18	H34	1.090256
C19	H37	1.090058
C19	H36	1.086172
C19	H38	1.089620

Solvation input


CPCM Dielectric	-0.03737244Eh
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	-1981.84987366	Eh
Nuclear Repulsion	2138.87075209	Eh
Electronic Energy	-4120.72062575	Eh
One Electron Energy	-6984.66908560	Eh
Two Electron Energy	2863.94845985	Eh
Potential Energy	-3958.05748615	Eh
Kinetic Energy	1976.20761248	Eh
Virial Ratio	2.00285510
Dispersion correction	-0.019587565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46577	-12.19858	0.26719
y	2.54338	-2.70492	-0.16154
z	-14.15126	12.05003	-2.10123
μ [Debye]			5.39955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84987366	Eh
Final Single Point Energy	-1981.86946123
CPCM Dielectric	-0.03737244	Eh
Nuclear Repulsion	2138.87075209	Eh
Dispersion correction	-0.019587565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License