Prothiofos_CONF135_gas

Title:	Prothiofos_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394450
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_CONF135_gas
Cl	-1.765050	-2.017778	-0.752445
Cl	-5.401029	1.660946	0.676307
S	2.652072	-0.888603	-1.034183
S	0.819613	-0.274054	1.808161
P	1.280969	0.241420	0.021781
O	0.028342	0.280801	-1.026547
O	1.862880	1.721713	-0.182885
C	2.208453	-2.578438	-0.469395
C	3.075858	-3.059948	0.679046
C	4.551566	-3.161144	0.328874
C	-1.222902	0.616299	-0.599239
C	2.637032	2.375193	0.832996
C	-2.178591	-0.379914	-0.440651
C	-1.566365	1.934954	-0.351869
C	4.029465	1.801938	0.968427
C	-3.469130	-0.062206	-0.050883
C	-2.851374	2.265265	0.040985
C	-3.794606	1.261693	0.190388
H	2.329092	-3.207376	-1.352938
H	1.151814	-2.592423	-0.204909
H	2.926327	-2.401839	1.536589
H	2.700599	-4.042876	0.978716
H	5.126863	-3.540284	1.172846
H	4.716713	-3.837184	-0.512036
H	4.966885	-2.189123	0.060353
H	2.674963	3.418385	0.521278
H	2.102935	2.322629	1.784401
H	-0.822279	2.708584	-0.482854
H	4.009619	0.782091	1.351441
H	4.557325	1.801818	0.015409
H	4.599862	2.409272	1.671622
H	-4.206209	-0.842843	0.069585
H	-3.115851	3.295478	0.230455

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	1.717798
Cl2	C18	1.725142
S3	C8	1.836117
S3	P5	2.066866
S4	P5	1.915650
P5	O6	1.633896
P5	O7	1.603676
O6	C11	1.364098
O7	C12	1.434699
C8	C9	1.517617
C8	H19	1.091222
C8	H20	1.089327
C9	H21	1.091259
C9	H22	1.093969
C9	C10	1.520058
C10	H25	1.090605
C10	H24	1.091528
C10	H23	1.089496
C11	C14	1.384922
C11	C13	1.389580
C12	H27	1.092334
C12	C15	1.511897
C12	H26	1.089429
C13	C16	1.385045
C14	C17	1.383722
C14	H28	1.081353
C15	H31	1.090271
C15	H29	1.089579
C15	H30	1.089440
C16	H32	1.080367
C16	C18	1.384505
C17	C18	1.385339
C17	H33	1.080364

Total SCF energy

	Value	Units
Total Energy	-2636.99183253	Eh
Nuclear Repulsion	2132.50307278	Eh
Electronic Energy	-4769.49490531	Eh
One Electron Energy	-7876.75280708	Eh
Two Electron Energy	3107.25790177	Eh
Potential Energy	-5268.05516070	Eh
Kinetic Energy	2631.06332817	Eh
Virial Ratio	2.00225327
Dispersion correction	-0.018183023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.69580	-39.79367	0.90213
y	-5.09621	5.39724	0.30103
z	5.73525	-5.76111	-0.02586
μ [Debye]			2.41823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99183253	Eh
Final Single Point Energy	-2637.01001556
Nuclear Repulsion	2132.50307278	Eh
Dispersion correction	-0.018183023	Eh

Report data

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