Malathion_CONF346_gas

Title:	Malathion_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382690
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_CONF346_gas
S	-1.355247	-1.160631	0.228207
S	-2.034246	2.013302	1.330711
P	-2.580252	0.558877	0.224575
O	0.144306	1.082018	-1.271556
O	3.494484	-1.999613	1.294066
O	-3.970577	-0.170190	0.583395
O	-2.844225	0.956368	-1.297784
O	1.758080	-0.463296	-1.457722
O	2.849181	0.140733	1.446563
C	0.317013	-0.460922	0.465404
C	1.207541	-1.554449	1.026744
C	0.844936	0.039842	-0.863419
C	2.600898	-1.019996	1.267623
C	0.499343	1.720845	-2.499780
C	4.870992	-1.647548	1.467172
C	1.619209	2.718428	-2.300417
C	5.504176	-1.197158	0.167757
C	-4.272354	-0.509545	1.930234
C	-3.235920	0.013347	-2.287049
H	0.229781	0.374710	1.165514
H	0.802277	-1.903560	1.980570
H	1.249957	-2.418182	0.362864
H	0.764994	0.974572	-3.250611
H	-0.413885	2.220653	-2.819390
H	4.972992	-0.882275	2.238343
H	5.343761	-2.559370	1.830628
H	1.808497	3.245513	-3.236093
H	2.544284	2.229267	-1.999363
H	1.354348	3.457955	-1.545846
H	5.400503	-1.956935	-0.606252
H	6.568932	-1.021375	0.324792
H	5.061634	-0.271713	-0.195891
H	-5.270654	-0.940202	1.929917
H	-4.256474	0.373496	2.569810
H	-3.566524	-1.244887	2.322021
H	-3.225623	0.539568	-3.238522
H	-4.240897	-0.365809	-2.100912
H	-2.538337	-0.824691	-2.338969

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	1.828198
S1	P3	2.111246
S2	P3	1.907095
P3	O7	1.595386
P3	O6	1.610371
O4	C14	1.429225
O4	C12	1.320450
O5	C15	1.431324
O5	C13	1.326214
O6	C18	1.421340
O7	C19	1.421745
O8	C12	1.200073
O9	C13	1.200398
C10	H20	1.093638
C10	C12	1.515004
C10	C11	1.517875
C11	H21	1.093573
C11	C13	1.511657
C11	H22	1.090216
C14	H23	1.091440
C14	H24	1.089011
C14	C16	1.512950
C15	H25	1.091216
C15	H26	1.089509
C15	C17	1.514019
C16	H27	1.090476
C16	H29	1.089233
C16	H28	1.088887
C17	H31	1.090534
C17	H30	1.089541
C17	H32	1.088362
C18	H34	1.090445
C18	H33	1.087230
C18	H35	1.091980
C19	H38	1.091616
C19	H37	1.090131
C19	H36	1.087343

Total SCF energy

	Value	Units
Total Energy	-1981.83474107	Eh
Nuclear Repulsion	2117.48546583	Eh
Electronic Energy	-4099.32020690	Eh
One Electron Energy	-6941.37579605	Eh
Two Electron Energy	2842.05558915	Eh
Potential Energy	-3958.09983757	Eh
Kinetic Energy	1976.26509650	Eh
Virial Ratio	2.00281827
Dispersion correction	-0.018995463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95198	-16.27267	-0.32070
y	-2.14301	1.10467	-1.03834
z	-7.45636	6.94679	-0.50957
μ [Debye]			3.05085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83474107	Eh
Final Single Point Energy	-1981.85373653
Nuclear Repulsion	2117.48546583	Eh
Dispersion correction	-0.018995463	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License