Malathion_CONF816_gas

Title:	Malathion_CONF816_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382648
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_CONF816_gas
S	-0.988447	0.670079	-0.453775
S	-2.568718	-1.084634	2.011427
P	-2.228477	-0.911524	0.136470
O	0.595486	2.846433	0.092918
O	2.388855	-2.003642	-0.213390
O	-1.611653	-2.242084	-0.498426
O	-3.482262	-0.650271	-0.833503
O	2.051222	2.014252	1.577265
O	2.148515	0.093584	-0.964105
C	0.181554	0.678845	0.951671
C	1.027718	-0.578402	1.046616
C	1.067179	1.913924	0.899367
C	1.904362	-0.767500	-0.162693
C	1.379361	4.030010	-0.096624
C	3.336221	-2.316108	-1.238223
C	2.481977	3.808295	-1.108614
C	4.734198	-1.864501	-0.873987
C	-1.239708	-2.353004	-1.867344
C	-4.455419	0.330220	-0.494586
H	-0.423629	0.750704	1.862035
H	1.676548	-0.497560	1.923784
H	0.406825	-1.457047	1.221694
H	0.668416	4.774606	-0.452238
H	1.781455	4.371833	0.858217
H	3.294712	-3.401070	-1.328579
H	3.022275	-1.883391	-2.189593
H	3.209988	3.079581	-0.757642
H	3.004551	4.748923	-1.285449
H	2.079800	3.460435	-2.059162
H	5.437199	-2.205268	-1.634643
H	5.048563	-2.284502	0.081176
H	4.805481	-0.779589	-0.818460
H	-2.117397	-2.385640	-2.512843
H	-0.690282	-3.286189	-1.964614
H	-0.595180	-1.527448	-2.175878
H	-4.017111	1.329640	-0.465068
H	-4.909494	0.111310	0.472207
H	-5.216814	0.297333	-1.269952

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	1.828731
S1	P3	2.094644
S2	P3	1.913425
P3	O7	1.606573
P3	O6	1.598110
O4	C12	1.320010
O4	C14	1.432215
O5	C13	1.328665
O5	C15	1.430182
O6	C18	1.422878
O7	C19	1.422414
O8	C12	1.199146
O9	C13	1.201390
C10	C12	1.520687
C10	C11	1.518446
C10	H20	1.095524
C11	H22	1.090036
C11	H21	1.094047
C11	C13	1.505553
C14	H24	1.090983
C14	C16	1.512958
C14	H23	1.089187
C15	C17	1.513591
C15	H26	1.091289
C15	H25	1.089509
C16	H27	1.088212
C16	H28	1.090475
C16	H29	1.089171
C17	H32	1.088668
C17	H31	1.089753
C17	H30	1.090381
C18	H34	1.087274
C18	H33	1.089987
C18	H35	1.091857
C19	H36	1.091708
C19	H38	1.087197
C19	H37	1.090318

Total SCF energy

	Value	Units
Total Energy	-1981.83487078	Eh
Nuclear Repulsion	2138.05919798	Eh
Electronic Energy	-4119.89406875	Eh
One Electron Energy	-6982.41576441	Eh
Two Electron Energy	2862.52169566	Eh
Potential Energy	-3958.11070215	Eh
Kinetic Energy	1976.27583138	Eh
Virial Ratio	2.00281289
Dispersion correction	-0.019338307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97887	-17.77040	0.20847
y	3.98561	-3.85044	0.13517
z	-11.53113	10.09461	-1.43652
μ [Debye]			3.70556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83487078	Eh
Final Single Point Energy	-1981.85420908
Nuclear Repulsion	2138.05919798	Eh
Dispersion correction	-0.019338307	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License