Prothiofos_CONF528_octanol

Title:	Prothiofos_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394074
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_CONF528_octanol
Cl	-0.993866	0.120248	-2.704775
Cl	-5.347890	-0.847381	0.288817
S	1.497662	-1.137980	1.316963
S	1.484760	1.988521	2.305171
P	1.450273	0.850194	0.758141
O	0.177830	1.009231	-0.248184
O	2.539210	1.119442	-0.373425
C	1.423010	-2.065499	-0.265033
C	2.768527	-2.268694	-0.934648
C	2.628498	-3.156432	-2.162578
C	-1.089134	0.557529	-0.048224
C	3.818661	1.725434	-0.091344
C	-1.783590	0.122040	-1.174005
C	-1.721431	0.545212	1.185293
C	4.745386	0.825226	0.685052
C	-3.095739	-0.308160	-1.079768
C	-3.031357	0.107177	1.294400
C	-3.708888	-0.311711	0.162026
H	0.709298	-1.587541	-0.935831
H	0.985540	-3.022617	0.025756
H	3.188026	-1.304995	-1.224669
H	3.466926	-2.719536	-0.226195
H	2.243592	-4.143837	-1.901945
H	1.948539	-2.718352	-2.895555
H	3.592691	-3.298078	-2.651612
H	4.230073	1.951384	-1.073980
H	3.658575	2.670069	0.431913
H	-1.208154	0.893106	2.071604
H	5.711762	1.322701	0.777876
H	4.381634	0.628646	1.693271
H	4.907992	-0.126696	0.179643
H	-3.623939	-0.639008	-1.963317
H	-3.513136	0.103865	2.261938

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	1.722476
Cl2	C18	1.728972
S3	C8	1.835368
S3	P5	2.065760
S4	P5	1.921010
P5	O6	1.630059
P5	O7	1.593336
O6	C11	1.359859
O7	C12	1.443534
C8	H20	1.091794
C8	H19	1.089862
C8	C9	1.516604
C9	H21	1.090324
C9	H22	1.092211
C9	C10	1.521676
C10	H25	1.090360
C10	H24	1.091565
C10	H23	1.091353
C11	C14	1.386187
C11	C13	1.392588
C12	H27	1.091678
C12	H26	1.088984
C12	C15	1.507310
C13	C16	1.384084
C14	C17	1.385527
C14	H28	1.081680
C15	H31	1.089970
C15	H29	1.090862
C15	H30	1.089709
C16	H32	1.081256
C16	C18	1.384925
C17	C18	1.384481
C17	H33	1.080857

Solvation input


CPCM Dielectric	-0.01521512Eh
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	-2637.01066515	Eh
Nuclear Repulsion	2133.81553270	Eh
Electronic Energy	-4770.82619784	Eh
One Electron Energy	-7879.12821724	Eh
Two Electron Energy	3108.30201940	Eh
Potential Energy	-5268.01181997	Eh
Kinetic Energy	2631.00115483	Eh
Virial Ratio	2.00228412
Dispersion correction	-0.018835394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.90554	-34.80486	1.10068
y	-10.99644	9.82142	-1.17501
z	-2.92792	2.05276	-0.87515
μ [Debye]			4.65783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01066515	Eh
Final Single Point Energy	-2637.02950054
CPCM Dielectric	-0.01521512	Eh
Nuclear Repulsion	2133.8155327	Eh
Dispersion correction	-0.018835394	Eh

Report data

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