Prothiofos_CONF616_gas

Title:	Prothiofos_CONF616_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394307
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_CONF616_gas
Cl	-0.633682	1.679541	-2.508423
Cl	-5.050219	2.262334	0.481332
S	2.613251	-1.325634	-1.214849
S	1.131037	-1.177104	1.867194
P	1.241706	-0.483185	0.077856
O	-0.131059	-0.642466	-0.800923
O	1.577251	1.067895	-0.082607
C	2.499677	-3.088758	-0.723662
C	3.571968	-3.486133	0.273564
C	3.465367	-4.959914	0.640633
C	-1.263237	0.040134	-0.463725
C	1.769454	1.959112	1.027707
C	-1.627203	1.157134	-1.209603
C	-2.074300	-0.380810	0.578691
C	0.460522	2.543726	1.503265
C	-2.795497	1.843216	-0.920261
C	-3.241218	0.301705	0.878844
C	-3.592654	1.410439	0.126164
H	2.595083	-3.646155	-1.656800
H	1.501718	-3.289152	-0.332272
H	4.556684	-3.273221	-0.148443
H	3.470541	-2.869391	1.167650
H	4.243246	-5.242609	1.349223
H	2.503285	-5.183558	1.103554
H	3.569788	-5.602710	-0.235064
H	2.278873	1.436526	1.839878
H	2.435305	2.735334	0.652805
H	-1.787675	-1.250589	1.153091
H	-0.069177	3.046111	0.694577
H	-0.189579	1.775793	1.922308
H	0.655090	3.277490	2.286404
H	-3.075742	2.705717	-1.507755
H	-3.871580	-0.030391	1.691276

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	1.716661
Cl2	C18	1.725215
S3	C8	1.833786
S3	P5	2.064447
S4	P5	1.922369
P5	O7	1.595051
P5	O6	1.637714
O6	C11	1.364358
O7	C12	1.436665
C8	C9	1.517292
C8	H20	1.090535
C8	H19	1.091119
C9	C10	1.522542
C9	H21	1.092285
C9	H22	1.090893
C10	H23	1.089547
C10	H24	1.090832
C10	H25	1.091300
C11	C14	1.386235
C11	C13	1.391580
C12	H27	1.089234
C12	H26	1.091891
C12	C15	1.510375
C13	C16	1.385402
C14	C17	1.384780
C14	H28	1.081020
C15	H29	1.089471
C15	H31	1.090675
C15	H30	1.089931
C16	H32	1.080553
C16	C18	1.384832
C17	H33	1.080597
C17	C18	1.385397

Total SCF energy

	Value	Units
Total Energy	-2636.99094164	Eh
Nuclear Repulsion	2134.60209855	Eh
Electronic Energy	-4771.59304018	Eh
One Electron Energy	-7880.84979484	Eh
Two Electron Energy	3109.25675465	Eh
Potential Energy	-5268.04634148	Eh
Kinetic Energy	2631.05539984	Eh
Virial Ratio	2.00225595
Dispersion correction	-0.018696040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14198	-24.79449	0.34749
y	-19.35568	19.21823	-0.13745
z	12.95454	-12.72718	0.22736
μ [Debye]			1.11184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99094164	Eh
Final Single Point Energy	-2637.00963768
Nuclear Repulsion	2134.60209855	Eh
Dispersion correction	-0.018696040	Eh

Report data

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