Malathion_CONF555_gas

Title:	Malathion_CONF555_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382684
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_CONF555_gas
S	0.112200	-0.000115	-1.019252
S	-2.179271	-0.336739	1.526816
P	-1.862766	-0.174683	-0.357516
O	-0.256752	2.517468	0.649416
O	3.680721	-1.951963	0.482521
O	-2.344969	-1.414412	-1.260984
O	-2.584823	1.033895	-1.121491
O	1.958663	2.749881	0.396705
O	1.507378	-2.192499	0.968302
C	0.985740	0.550704	0.490138
C	2.396678	-0.005853	0.475525
C	0.978601	2.066173	0.506941
C	2.440837	-1.503378	0.664158
C	-0.494481	3.921784	0.532167
C	3.926072	-3.349852	0.657769
C	-0.591419	4.350072	-0.916419
C	3.601473	-4.145052	-0.588644
C	-2.007356	-2.733590	-0.841138
C	-3.957974	1.309934	-0.861309
H	0.422389	0.164902	1.346096
H	2.930849	0.271300	-0.435449
H	2.968691	0.452119	1.288287
H	-1.440708	4.081056	1.047317
H	0.278517	4.482980	1.059737
H	4.988860	-3.416153	0.888665
H	3.368951	-3.727779	1.516555
H	0.363988	4.251469	-1.429572
H	-0.890161	5.397489	-0.968760
H	-1.333641	3.756799	-1.449317
H	4.146330	-3.766224	-1.452990
H	2.536007	-4.125557	-0.811595
H	3.892060	-5.185755	-0.441824
H	-2.301220	-3.402610	-1.646206
H	-2.541187	-2.999900	0.071407
H	-0.934853	-2.834033	-0.660915
H	-4.600839	0.513431	-1.238613
H	-4.194150	2.233520	-1.384024
H	-4.138522	1.440748	0.206414

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	P3	2.090182
S1	C10	1.828861
S2	P3	1.917588
P3	O7	1.601776
P3	O6	1.608012
O4	C14	1.429114
O4	C12	1.322900
O5	C13	1.330989
O5	C15	1.430036
O6	C18	1.424950
O7	C19	1.424583
O8	C12	1.200054
O9	C13	1.199474
C10	C12	1.515579
C10	H20	1.094930
C10	C11	1.516811
C11	C13	1.510004
C11	H21	1.091799
C11	H22	1.094312
C14	H24	1.091236
C14	H23	1.089079
C14	C16	1.513681
C15	H25	1.089600
C15	H26	1.091204
C15	C17	1.513689
C16	H28	1.090444
C16	H29	1.089425
C16	H27	1.088968
C17	H32	1.090440
C17	H31	1.088717
C17	H30	1.089713
C18	H34	1.090245
C18	H35	1.092168
C18	H33	1.087234
C19	H38	1.090753
C19	H37	1.087208
C19	H36	1.090894

Total SCF energy

	Value	Units
Total Energy	-1981.83388480	Eh
Nuclear Repulsion	2128.43556379	Eh
Electronic Energy	-4110.26944858	Eh
One Electron Energy	-6963.46218878	Eh
Two Electron Energy	2853.19274019	Eh
Potential Energy	-3958.10119661	Eh
Kinetic Energy	1976.26731181	Eh
Virial Ratio	2.00281671
Dispersion correction	-0.019151511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14099	-5.21115	-0.07016
y	-2.02320	1.78202	-0.24118
z	-4.11231	3.65589	-0.45642
μ [Debye]			1.32420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.8338848	Eh
Final Single Point Energy	-1981.85303631
Nuclear Repulsion	2128.43556379	Eh
Dispersion correction	-0.019151511	Eh

Report data

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