Malathion_CONF698_gas

Title:	Malathion_CONF698_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382660
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_CONF698_gas
S	-0.448777	-0.159133	1.268117
S	-0.975437	0.620734	-2.046420
P	-1.714661	0.006107	-0.379999
O	-0.006170	2.621499	0.462618
O	2.306947	-2.742089	-0.105460
O	-2.923349	0.848980	0.240347
O	-2.391662	-1.452800	-0.432697
O	1.869834	2.341469	-0.722444
O	2.492771	-1.641126	1.834843
C	1.126748	0.561206	0.684947
C	1.919009	-0.426627	-0.152141
C	1.033409	1.931273	0.031449
C	2.264553	-1.652345	0.655721
C	-0.234041	3.902578	-0.131611
C	2.686283	-3.975641	0.514191
C	-1.471252	4.485567	0.506222
C	4.185980	-4.101719	0.676547
C	-4.004342	1.254171	-0.595193
C	-1.678123	-2.530225	-1.021695
H	1.657285	0.714839	1.632238
H	1.381160	-0.684029	-1.063800
H	2.856935	0.039991	-0.468156
H	0.633962	4.546780	0.025358
H	-0.364798	3.776053	-1.208884
H	2.180489	-4.084499	1.474977
H	2.308021	-4.745550	-0.157530
H	-1.338192	4.632638	1.577555
H	-2.334776	3.838862	0.355913
H	-1.690881	5.454721	0.058907
H	4.426145	-5.092745	1.062842
H	4.578629	-3.368823	1.378863
H	4.699426	-3.983887	-0.277520
H	-4.607305	0.399840	-0.904246
H	-3.642429	1.777251	-1.481628
H	-4.618255	1.928486	-0.003873
H	-1.486602	-2.344261	-2.079352
H	-2.298939	-3.416330	-0.914815
H	-0.725067	-2.701729	-0.514461

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	2.084719
S1	C10	1.827910
S2	P3	1.923844
P3	O6	1.598809
P3	O7	1.609198
O4	C12	1.320244
O4	C14	1.430453
O5	C13	1.329938
O5	C15	1.431612
O6	C18	1.425080
O7	C19	1.420176
O8	C12	1.198425
O9	C13	1.201057
C10	H20	1.096555
C10	C12	1.520807
C10	C11	1.517962
C11	H22	1.094213
C11	H21	1.089339
C11	C13	1.508120
C14	H24	1.092531
C14	C16	1.509105
C14	H23	1.092275
C15	H26	1.089519
C15	H25	1.091232
C15	C17	1.513719
C16	H27	1.089536
C16	H29	1.089765
C16	H28	1.089263
C17	H30	1.090429
C17	H31	1.088374
C17	H32	1.089842
C18	H35	1.086853
C18	H34	1.091037
C18	H33	1.090394
C19	H36	1.090826
C19	H37	1.087206
C19	H38	1.093168

Total SCF energy

	Value	Units
Total Energy	-1981.83355902	Eh
Nuclear Repulsion	2156.42571338	Eh
Electronic Energy	-4138.25927240	Eh
One Electron Energy	-7019.05943735	Eh
Two Electron Energy	2880.80016495	Eh
Potential Energy	-3958.10999036	Eh
Kinetic Energy	1976.27643134	Eh
Virial Ratio	2.00281192
Dispersion correction	-0.020135189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39404	-4.14865	-0.75461
y	-3.36488	2.78186	-0.58302
z	-0.83967	0.72906	-0.11061
μ [Debye]			2.44010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83355902	Eh
Final Single Point Energy	-1981.85369421
Nuclear Repulsion	2156.42571338	Eh
Dispersion correction	-0.020135189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License