Malathion_CONF537_gas

Title:	Malathion_CONF537_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382685
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_CONF537_gas
S	-0.615696	-0.140555	-0.872518
S	-3.144474	0.624628	1.282362
P	-2.317992	-0.729147	0.210255
O	1.712480	2.751763	0.294910
O	2.620690	-0.243697	0.416942
O	-1.944884	-2.029824	1.049696
O	-3.163699	-1.358233	-1.003597
O	1.305477	1.751671	-1.668065
O	1.585609	-1.856002	1.579478
C	0.105641	1.054124	0.301779
C	0.676841	0.374909	1.547118
C	1.116028	1.866802	-0.491034
C	1.655964	-0.720045	1.203091
C	2.736040	3.573671	-0.279150
C	3.550923	-1.162580	-0.163305
C	4.052067	2.838762	-0.420483
C	2.990500	-1.789222	-1.421326
C	-1.341737	-3.184210	0.472595
C	-3.861647	-0.501273	-1.900559
H	-0.698857	1.726429	0.619694
H	1.167408	1.125167	2.172516
H	-0.134092	-0.049678	2.136610
H	2.403856	3.969387	-1.240311
H	2.833646	4.407699	0.414460
H	4.430301	-0.560402	-0.389809
H	3.837047	-1.921285	0.566401
H	4.823215	3.541814	-0.737104
H	3.995032	2.049189	-1.167403
H	4.365008	2.402385	0.527561
H	2.127352	-2.417337	-1.205195
H	3.750771	-2.416944	-1.887308
H	2.689329	-1.027435	-2.139784
H	-2.076768	-3.761727	-0.087273
H	-0.958392	-3.778931	1.296386
H	-0.508585	-2.920503	-0.180043
H	-4.423004	-1.141822	-2.575988
H	-3.169109	0.112277	-2.479861
H	-4.549905	0.151217	-1.361857

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	1.823886
S1	P3	2.101583
S2	P3	1.914469
P3	O6	1.592367
P3	O7	1.607609
O4	C14	1.432743
O4	C12	1.325375
O5	C15	1.430512
O5	C13	1.332529
O6	C18	1.424584
O7	C19	1.423395
O8	C12	1.197726
O9	C13	1.198756
C10	H20	1.095573
C10	C12	1.519829
C10	C11	1.529206
C11	H21	1.093008
C11	H22	1.088755
C11	C13	1.508629
C14	H24	1.089139
C14	C16	1.513933
C14	H23	1.091223
C15	H25	1.089600
C15	H26	1.090858
C15	C17	1.513067
C16	H27	1.090505
C16	H28	1.088379
C16	H29	1.089562
C17	H31	1.090498
C17	H32	1.089590
C17	H30	1.089158
C18	H33	1.089609
C18	H34	1.085946
C18	H35	1.090697
C19	H36	1.087028
C19	H38	1.090707
C19	H37	1.091624

Total SCF energy

	Value	Units
Total Energy	-1981.83395906	Eh
Nuclear Repulsion	2171.79692560	Eh
Electronic Energy	-4153.63088466	Eh
One Electron Energy	-7049.65982469	Eh
Two Electron Energy	2896.02894003	Eh
Potential Energy	-3958.09521642	Eh
Kinetic Energy	1976.26125736	Eh
Virial Ratio	2.00281982
Dispersion correction	-0.021681477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78947	-19.56412	1.22535
y	-0.10809	0.34837	0.24028
z	-7.88042	7.10558	-0.77483
μ [Debye]			3.73530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.83395906	Eh
Final Single Point Energy	-1981.85564053
Nuclear Repulsion	2171.7969256	Eh
Dispersion correction	-0.021681477	Eh

Report data

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