Prothiofos_CONF62_octanol

Title:	Prothiofos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394032
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_CONF62_octanol
Cl	-1.607150	2.038432	1.521039
Cl	-4.683811	-1.916373	-0.393098
S	1.988143	-1.082554	-0.696480
S	1.929444	1.277363	1.746522
P	1.646092	0.888512	-0.110501
O	0.187650	1.316964	-0.723550
O	2.470663	1.740181	-1.175877
C	1.865600	-2.004469	0.879455
C	0.451696	-2.350998	1.304430
C	-0.230973	-3.354704	0.391527
C	-0.942746	0.558957	-0.639046
C	3.804258	2.226788	-0.927500
C	-1.869058	0.783832	0.374650
C	-1.210182	-0.397404	-1.606811
C	4.854174	1.147389	-1.016636
C	-3.027159	0.026335	0.450383
C	-2.366288	-1.156615	-1.547487
C	-3.254233	-0.950504	-0.504756
H	2.389907	-1.425291	1.638867
H	2.452532	-2.907509	0.697496
H	0.517725	-2.765125	2.314834
H	-0.144808	-1.439958	1.392849
H	-0.275550	-3.002205	-0.639530
H	0.299565	-4.308853	0.392398
H	-1.254180	-3.546499	0.716411
H	3.962953	2.983054	-1.694718
H	3.832928	2.724401	0.043876
H	-0.512108	-0.546371	-2.419091
H	5.837558	1.614256	-0.945966
H	4.775289	0.423222	-0.205890
H	4.806368	0.614147	-1.966185
H	-3.738392	0.202727	1.245521
H	-2.559155	-1.905278	-2.303282

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	1.719542
Cl2	C18	1.728891
S3	P5	2.084579
S3	C8	1.829895
S4	P5	1.918340
P5	O7	1.593827
P5	O6	1.639040
O6	C11	1.363639
O7	C12	1.441164
C8	H19	1.089519
C8	C9	1.516513
C8	H20	1.092282
C9	H21	1.093973
C9	C10	1.518833
C9	H22	1.092533
C10	H24	1.091729
C10	H25	1.090545
C10	H23	1.090560
C11	C13	1.391475
C11	C14	1.386621
C12	H27	1.091793
C12	H26	1.088920
C12	C15	1.508433
C13	C16	1.385906
C14	H28	1.081340
C14	C17	1.384378
C15	H29	1.090873
C15	H30	1.089931
C15	H31	1.090081
C16	H32	1.081301
C16	C18	1.384943
C17	C18	1.384997
C17	H33	1.081166

Solvation input


CPCM Dielectric	-0.01510295Eh
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	-2637.00659871	Eh
Nuclear Repulsion	2181.45007030	Eh
Electronic Energy	-4818.45666901	Eh
One Electron Energy	-7974.98340991	Eh
Two Electron Energy	3156.52674089	Eh
Potential Energy	-5268.02231420	Eh
Kinetic Energy	2631.01571549	Eh
Virial Ratio	2.00227702
Dispersion correction	-0.020457885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.22554	-25.28215	0.94338
y	-13.62146	12.38330	-1.23816
z	-3.21913	2.41227	-0.80686
μ [Debye]			4.45652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00659871	Eh
Final Single Point Energy	-2637.0270566
CPCM Dielectric	-0.01510295	Eh
Nuclear Repulsion	2181.4500703	Eh
Dispersion correction	-0.020457885	Eh

Report data

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