Prothiofos_CONF16_gas

Title:	Prothiofos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394441
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_CONF16_gas
Cl	-1.701583	-0.524216	2.399987
Cl	-5.004987	-0.211192	-1.818540
S	1.606680	-0.905719	-1.099723
S	2.921651	0.717400	1.603910
P	1.653665	0.740019	0.175916
O	0.137117	0.946299	0.731193
O	1.742780	1.942445	-0.882263
C	2.139665	-2.238625	0.028826
C	1.094241	-2.645138	1.049629
C	1.548433	-3.850486	1.860227
C	-1.024960	0.673963	0.082340
C	2.978364	2.607149	-1.183672
C	-2.006756	-0.018445	0.786127
C	-1.292119	1.095081	-1.212151
C	3.904461	1.769646	-2.034936
C	-3.234422	-0.290879	0.205966
C	-2.514250	0.822866	-1.802181
C	-3.478239	0.129065	-1.090770
H	3.068669	-1.924508	0.506570
H	2.376141	-3.065499	-0.644491
H	0.901871	-1.808359	1.722627
H	0.152571	-2.863813	0.542200
H	0.795690	-4.125960	2.597966
H	1.721305	-4.720574	1.224781
H	2.474214	-3.641286	2.397670
H	2.681356	3.515029	-1.707420
H	3.465816	2.898261	-0.250910
H	-0.550325	1.655206	-1.763117
H	3.415215	1.429080	-2.946703
H	4.768844	2.370303	-2.319385
H	4.269488	0.897560	-1.493972
H	-3.987866	-0.826893	0.765127
H	-2.713552	1.156041	-2.810636

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	1.718569
Cl2	C18	1.725220
S3	C8	1.826016
S3	P5	2.082766
S4	P5	1.909834
P5	O7	1.604217
P5	O6	1.628128
O6	C11	1.358529
O7	C12	1.435042
C8	H19	1.090852
C8	H20	1.092244
C8	C9	1.516642
C9	C10	1.521914
C9	H21	1.090932
C9	H22	1.091808
C10	H25	1.090725
C10	H24	1.091206
C10	H23	1.089388
C11	C13	1.392361
C11	C14	1.387235
C12	H26	1.089391
C12	H27	1.091971
C12	C15	1.511197
C13	C16	1.384908
C14	C17	1.384139
C14	H28	1.080538
C15	H31	1.089229
C15	H30	1.090348
C15	H29	1.089342
C16	H32	1.080578
C16	C18	1.384675
C17	H33	1.080606
C17	C18	1.384464

Total SCF energy

	Value	Units
Total Energy	-2636.99137260	Eh
Nuclear Repulsion	2144.36116400	Eh
Electronic Energy	-4781.35253660	Eh
One Electron Energy	-7900.22167178	Eh
Two Electron Energy	3118.86913518	Eh
Potential Energy	-5268.03981309	Eh
Kinetic Energy	2631.04844049	Eh
Virial Ratio	2.00225877
Dispersion correction	-0.018683685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.17921	-28.71647	0.46273
y	-8.25885	8.11819	-0.14066
z	-4.74941	3.71204	-1.03737
μ [Debye]			2.90927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9913726	Eh
Final Single Point Energy	-2637.01005629
Nuclear Repulsion	2144.361164	Eh
Dispersion correction	-0.018683685	Eh

Report data

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