Prothiofos_CONF70_octanol

Title:	Prothiofos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394008
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_CONF70_octanol
Cl	-0.864016	1.650068	-2.295781
Cl	-5.411885	0.937858	0.463327
S	2.984224	-0.858104	-0.779414
S	1.280147	-0.552878	2.184879
P	1.402723	-0.090616	0.321533
O	0.148898	-0.552923	-0.621365
O	1.423087	1.467048	-0.019923
C	3.589628	-2.263079	0.228717
C	3.073009	-3.620016	-0.211822
C	1.576260	-3.815856	-0.048974
C	-1.137352	-0.185473	-0.334402
C	1.986131	2.461480	0.857527
C	-1.740397	0.838182	-1.057546
C	-1.866927	-0.867093	0.626216
C	3.495247	2.455234	0.859405
C	-3.060149	1.186539	-0.817728
C	-3.185561	-0.528246	0.877222
C	-3.767021	0.502822	0.157578
H	3.353072	-2.054828	1.273673
H	4.674204	-2.211022	0.126868
H	3.366244	-3.806574	-1.247354
H	3.606739	-4.359070	0.393080
H	1.007384	-3.164307	-0.712828
H	1.297379	-4.841847	-0.291222
H	1.253357	-3.618189	0.974271
H	1.601990	3.407387	0.479088
H	1.591610	2.318972	1.865822
H	-1.405740	-1.680491	1.169779
H	3.904350	1.546983	1.302524
H	3.901653	2.567070	-0.145938
H	3.846161	3.297616	1.457003
H	-3.523189	1.981143	-1.386838
H	-3.748148	-1.067788	1.626530

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	1.720590
Cl2	C18	1.728675
S3	P5	2.074191
S3	C8	1.832156
S4	P5	1.923738
P5	O7	1.594780
P5	O6	1.635500
O6	C11	1.368140
O7	C12	1.440775
C8	H20	1.090591
C8	H19	1.091449
C8	C9	1.517316
C9	H21	1.092299
C9	C10	1.518266
C9	H22	1.094064
C10	H25	1.091040
C10	H23	1.090339
C10	H24	1.090466
C11	C13	1.390852
C11	C14	1.385522
C12	C15	1.509130
C12	H26	1.088816
C12	H27	1.092069
C13	C16	1.385861
C14	C17	1.384419
C14	H28	1.081559
C15	H31	1.090812
C15	H29	1.090247
C15	H30	1.090132
C16	C18	1.385048
C16	H32	1.081521
C17	C18	1.385310
C17	H33	1.081236

Solvation input


CPCM Dielectric	-0.01321669Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00897195	Eh
Nuclear Repulsion	2138.38059821	Eh
Electronic Energy	-4775.38957016	Eh
One Electron Energy	-7889.15636619	Eh
Two Electron Energy	3113.76679603	Eh
Potential Energy	-5268.02549166	Eh
Kinetic Energy	2631.01651971	Eh
Virial Ratio	2.00227762
Dispersion correction	-0.018305616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.41141	-29.34750	1.06391
y	-14.31546	14.06832	-0.24713
z	8.56942	-8.24587	0.32356
μ [Debye]			2.89550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00897195	Eh
Final Single Point Energy	-2637.02727757
CPCM Dielectric	-0.01321669	Eh
Nuclear Repulsion	2138.38059821	Eh
Dispersion correction	-0.018305616	Eh

Report data

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