Prothiofos_CONF103_octanol

Title:	Prothiofos_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394280
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_CONF103_octanol
Cl	-1.427188	-2.121025	-1.281973
Cl	-5.415575	1.014758	0.472456
S	3.009855	-0.690893	-0.617638
S	1.180092	0.433406	2.047030
P	1.534873	0.537928	0.162183
O	0.244239	0.185022	-0.778356
O	1.891273	1.960094	-0.471866
C	3.038568	-2.055644	0.601129
C	1.888915	-3.036227	0.476368
C	1.840248	-3.762446	-0.856326
C	-1.053432	0.413272	-0.439362
C	3.176464	2.611253	-0.399101
C	-1.968775	-0.613179	-0.651160
C	-1.501129	1.628124	0.057763
C	3.645782	2.903400	1.004079
C	-3.314751	-0.433699	-0.379625
C	-2.842546	1.817967	0.344163
C	-3.737955	0.784666	0.124326
H	3.092313	-1.614221	1.596215
H	3.995296	-2.546618	0.410213
H	2.007805	-3.761954	1.286011
H	0.943919	-2.523672	0.667651
H	1.029157	-4.491005	-0.871998
H	1.679994	-3.075607	-1.688123
H	2.770281	-4.302189	-1.045762
H	3.911404	2.009861	-0.937475
H	3.037454	3.535630	-0.957189
H	-0.809135	2.445951	0.209738
H	3.890505	1.998508	1.559137
H	4.552797	3.505699	0.940071
H	2.906690	3.469840	1.569818
H	-4.015655	-1.238124	-0.555984
H	-3.178792	2.769907	0.730771

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	1.721871
Cl2	C18	1.728741
S3	C8	1.829962
S3	P5	2.072123
S4	P5	1.920792
P5	O6	1.635510
P5	O7	1.597371
O6	C11	1.360502
O7	C12	1.442574
C8	C9	1.516183
C8	H19	1.089926
C8	H20	1.092169
C9	H21	1.093772
C9	C10	1.518498
C9	H22	1.091934
C10	H24	1.090557
C10	H25	1.091865
C10	H23	1.090373
C11	C13	1.391515
C11	C14	1.386878
C12	H26	1.091630
C12	H27	1.088696
C12	C15	1.508152
C13	C16	1.384773
C14	H28	1.082032
C14	C17	1.384726
C15	H30	1.090659
C15	H29	1.089407
C15	H31	1.089574
C16	H32	1.081420
C16	C18	1.384732
C17	H33	1.081072
C17	C18	1.384845

Solvation input


CPCM Dielectric	-0.01473646Eh
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	-2637.00803357	Eh
Nuclear Repulsion	2137.28086819	Eh
Electronic Energy	-4774.28890176	Eh
One Electron Energy	-7886.88245393	Eh
Two Electron Energy	3112.59355216	Eh
Potential Energy	-5268.01612967	Eh
Kinetic Energy	2631.00809610	Eh
Virial Ratio	2.00228047
Dispersion correction	-0.018525027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.25947	-30.67724	1.58223
y	-2.62194	3.01457	0.39263
z	3.50350	-3.76679	-0.26329
μ [Debye]			4.19738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00803357	Eh
Final Single Point Energy	-2637.0265586
CPCM Dielectric	-0.01473646	Eh
Nuclear Repulsion	2137.28086819	Eh
Dispersion correction	-0.018525027	Eh

Report data

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