Malathion_CONF576_gas

Title:	Malathion_CONF576_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382681
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_CONF576_gas
S	-0.998281	-0.752447	-1.047071
S	-2.213340	0.482155	1.919623
P	-2.441852	0.316619	0.022961
O	0.480289	1.815895	-0.107377
O	3.551132	-2.497658	0.273020
O	-3.766635	-0.457055	-0.461489
O	-2.579155	1.664397	-0.826391
O	2.223904	0.790621	-1.075292
O	2.713268	-0.900355	1.602343
C	0.502945	-0.516996	-0.027297
C	1.397626	-1.725919	-0.226116
C	1.190372	0.759873	-0.467040
C	2.619744	-1.633700	0.656871
C	0.916091	3.109407	-0.530856
C	4.780999	-2.524590	1.005523
C	0.528586	3.398303	-1.965549
C	5.722387	-1.419600	0.576821
C	-4.128454	-1.690197	0.145224
C	-3.329517	2.761305	-0.314136
H	0.186301	-0.430945	1.015936
H	0.850035	-2.634217	0.040129
H	1.702093	-1.835418	-1.267696
H	0.418550	3.798303	0.150498
H	1.993113	3.208767	-0.385879
H	4.583774	-2.474823	2.077715
H	5.209028	-3.502067	0.785755
H	0.764018	4.436256	-2.203146
H	-0.538822	3.247484	-2.121908
H	1.072895	2.765932	-2.664739
H	5.325197	-0.435848	0.819728
H	5.917996	-1.459817	-0.494235
H	6.674802	-1.533877	1.095682
H	-4.273874	-1.573640	1.219831
H	-3.368469	-2.454948	-0.029222
H	-5.060666	-2.005980	-0.316655
H	-4.395238	2.530947	-0.280416
H	-3.167956	3.592422	-0.996272
H	-2.990642	3.039347	0.684407

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	1.830043
S1	P3	2.090877
S2	P3	1.917537
P3	O6	1.608824
P3	O7	1.598986
O4	C12	1.322406
O4	C14	1.429137
O5	C13	1.327120
O5	C15	1.431733
O6	C18	1.421145
O7	C19	1.424309
O8	C12	1.199627
O9	C13	1.200191
C10	H20	1.093619
C10	C12	1.515363
C10	C11	1.517062
C11	C13	1.510544
C11	H22	1.090678
C11	H21	1.093502
C14	H24	1.091269
C14	C16	1.513924
C14	H23	1.089205
C15	H26	1.089481
C15	H25	1.091316
C15	C17	1.513605
C16	H27	1.090517
C16	H28	1.089291
C16	H29	1.088592
C17	H31	1.089514
C17	H30	1.088362
C17	H32	1.090583
C18	H33	1.090648
C18	H34	1.092178
C18	H35	1.087231
C19	H38	1.090519
C19	H36	1.090854
C19	H37	1.087275

Total SCF energy

	Value	Units
Total Energy	-1981.83598463	Eh
Nuclear Repulsion	2109.15430088	Eh
Electronic Energy	-4090.99028551	Eh
One Electron Energy	-6924.74641505	Eh
Two Electron Energy	2833.75612954	Eh
Potential Energy	-3958.10031587	Eh
Kinetic Energy	1976.26433123	Eh
Virial Ratio	2.00281929
Dispersion correction	-0.018932151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70215	-13.12431	-0.42216
y	4.57627	-4.65174	-0.07547
z	-2.87587	2.43176	-0.44412
μ [Debye]			1.56926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83598463	Eh
Final Single Point Energy	-1981.85491678
Nuclear Repulsion	2109.15430088	Eh
Dispersion correction	-0.018932151	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License