Prothiofos_CONF22_gas

Title:	Prothiofos_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394414
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF22_gas
Cl	-1.057494	2.863300	-1.359764
Cl	-5.527604	0.432218	0.338965
S	1.482954	-2.168375	-0.743827
S	1.229511	-0.316807	2.122304
P	1.429109	-0.330165	0.217077
O	0.245366	0.397070	-0.639022
O	2.699665	0.422817	-0.381948
C	2.347191	-3.176565	0.513295
C	3.822193	-2.858820	0.685817
C	4.640312	-2.987042	-0.587867
C	-1.084765	0.357746	-0.361029
C	3.281036	1.568843	0.261765
C	-1.833317	1.486798	-0.681691
C	-1.725324	-0.744854	0.184976
C	2.423068	2.806394	0.142698
C	-3.201558	1.511809	-0.472402
C	-3.091702	-0.725025	0.405674
C	-3.822850	0.402931	0.075739
H	2.206641	-4.199816	0.158749
H	1.805752	-3.073075	1.453709
H	3.930335	-1.858580	1.110485
H	4.206833	-3.546522	1.444780
H	5.697339	-2.816553	-0.387319
H	4.544726	-3.982676	-1.023767
H	4.323910	-2.263705	-1.338253
H	3.478487	1.331176	1.309797
H	4.237401	1.705597	-0.241191
H	-1.163487	-1.635491	0.428358
H	1.502736	2.718158	0.718585
H	2.974657	3.662213	0.532697
H	2.162461	3.012966	-0.893915
H	-3.770297	2.393060	-0.731623
H	-3.580842	-1.589314	0.831260

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.719431
Cl2	C18	1.725205
S3	P5	2.074910
S3	C8	1.828581
S4	P5	1.915700
P5	O6	1.631877
P5	O7	1.593777
O6	C11	1.359439
O7	C12	1.437266
C8	H20	1.090066
C8	H19	1.092016
C8	C9	1.518669
C9	H21	1.092025
C9	H22	1.094032
C9	C10	1.519220
C10	H23	1.089308
C10	H25	1.089223
C10	H24	1.091069
C11	C14	1.387142
C11	C13	1.392089
C12	C15	1.510569
C12	H26	1.092631
C12	H27	1.089174
C13	C16	1.384381
C14	C17	1.384229
C14	H28	1.080801
C15	H30	1.090310
C15	H31	1.088648
C15	H29	1.089239
C16	C18	1.384223
C16	H32	1.080399
C17	H33	1.080452
C17	C18	1.384095

Total SCF energy

	Value	Units
Total Energy	-2636.99246670	Eh
Nuclear Repulsion	2123.02317920	Eh
Electronic Energy	-4760.01564589	Eh
One Electron Energy	-7857.57822439	Eh
Two Electron Energy	3097.56257850	Eh
Potential Energy	-5268.05433371	Eh
Kinetic Energy	2631.06186702	Eh
Virial Ratio	2.00225407
Dispersion correction	-0.018251895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.10785	-37.07702	1.03082
y	-13.60546	13.14075	-0.46471
z	4.16989	-4.17155	-0.00166
μ [Debye]			2.87409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9924667	Eh
Final Single Point Energy	-2637.01071859
Nuclear Repulsion	2123.0231792	Eh
Dispersion correction	-0.018251895	Eh

Report data

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