Prothiofos_CONF156_gas

Title:	Prothiofos_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394443
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_CONF156_gas
Cl	-1.553447	-1.990778	-0.965579
Cl	-5.362515	1.357161	0.787113
S	2.805401	-0.580876	-1.115841
S	0.907910	-0.232599	1.730968
P	1.358373	0.404494	-0.018892
O	0.110733	0.421074	-1.075180
O	1.849759	1.926121	-0.138494
C	2.422888	-2.320038	-0.683083
C	3.264258	-2.832911	0.470781
C	2.937357	-4.285967	0.785333
C	-1.156325	0.653806	-0.624531
C	2.551502	2.577859	0.930868
C	-2.052900	-0.404059	-0.531706
C	-1.570161	1.928737	-0.274229
C	3.976685	2.095082	1.075103
C	-3.352872	-0.191243	-0.103695
C	-2.864779	2.154123	0.159200
C	-3.746761	1.089359	0.245099
H	2.609468	-2.885523	-1.597389
H	1.357601	-2.406049	-0.466964
H	4.323221	-2.729428	0.223450
H	3.080537	-2.210706	1.347887
H	1.892440	-4.401228	1.076358
H	3.116145	-4.934009	-0.074329
H	3.549575	-4.655294	1.607515
H	2.523414	3.636164	0.674141
H	2.000019	2.438939	1.863548
H	-0.873233	2.752126	-0.352609
H	4.525829	2.183888	0.138476
H	4.486693	2.700106	1.825239
H	4.019010	1.056748	1.402250
H	-4.042764	-1.019976	-0.033912
H	-3.182825	3.150063	0.432298

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	1.719121
Cl2	C18	1.725155
S3	C8	1.832561
S3	P5	2.065948
S4	P5	1.915937
P5	O6	1.634816
P5	O7	1.603469
O6	C11	1.364802
O7	C12	1.435528
C8	C9	1.517348
C8	H19	1.091119
C8	H20	1.090386
C9	H22	1.090966
C9	C10	1.522228
C9	H21	1.092375
C10	H23	1.090794
C10	H25	1.089585
C10	H24	1.091303
C11	C14	1.385432
C11	C13	1.389799
C12	C15	1.511630
C12	H26	1.089361
C12	H27	1.092394
C13	C16	1.385067
C14	C17	1.383725
C14	H28	1.081583
C15	H31	1.089474
C15	H30	1.090351
C15	H29	1.089365
C16	H32	1.080564
C16	C18	1.384466
C17	C18	1.385277
C17	H33	1.080570

Total SCF energy

	Value	Units
Total Energy	-2636.99219046	Eh
Nuclear Repulsion	2132.83935503	Eh
Electronic Energy	-4769.83154550	Eh
One Electron Energy	-7877.41263409	Eh
Two Electron Energy	3107.58108859	Eh
Potential Energy	-5268.05022572	Eh
Kinetic Energy	2631.05803526	Eh
Virial Ratio	2.00225543
Dispersion correction	-0.018080024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.10978	-35.25272	0.85706
y	-6.31611	6.67420	0.35809
z	7.21415	-7.20687	0.00728
μ [Debye]			2.36104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99219046	Eh
Final Single Point Energy	-2637.01027049
Nuclear Repulsion	2132.83935503	Eh
Dispersion correction	-0.018080024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License