Prothiofos_CONF153_octanol

Title:	Prothiofos_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394253
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_CONF153_octanol
Cl	-1.209769	3.094490	-0.954076
Cl	-5.397941	-0.018283	0.316872
S	1.828057	-1.663409	-1.285593
S	1.404582	-0.382081	1.882832
P	1.592671	-0.057665	-0.000556
O	0.322921	0.670438	-0.730726
O	2.757805	0.931595	-0.442981
C	2.995815	-2.717776	-0.341718
C	2.293443	-3.767191	0.500328
C	3.299049	-4.620724	1.260386
C	-0.990294	0.456038	-0.444741
C	3.290679	1.958693	0.424618
C	-1.846469	1.550057	-0.535678
C	-1.510984	-0.784874	-0.109246
C	2.359835	3.135950	0.573286
C	-3.204907	1.411167	-0.307467
C	-2.866609	-0.934964	0.130887
C	-3.702763	0.163484	0.029570
H	3.646095	-2.080766	0.258454
H	3.623291	-3.180810	-1.104584
H	1.615732	-3.278139	1.201872
H	1.681551	-4.399725	-0.146496
H	3.900770	-4.015991	1.941006
H	2.791000	-5.379123	1.856983
H	3.981356	-5.137276	0.582884
H	3.531627	1.520622	1.394995
H	4.223558	2.255062	-0.051425
H	-0.870820	-1.654830	-0.048325
H	2.866913	3.907444	1.154000
H	2.094751	3.564263	-0.392839
H	1.445689	2.873263	1.105518
H	-3.858097	2.269178	-0.388167
H	-3.257476	-1.908938	0.390211

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	1.722126
Cl2	C18	1.728933
S3	C8	1.834734
S3	P5	2.070058
S4	P5	1.920358
P5	O6	1.635710
P5	O7	1.591198
O6	C11	1.360988
O7	C12	1.446241
C8	H20	1.090913
C8	C9	1.517775
C8	H19	1.090345
C9	H22	1.092196
C9	C10	1.522317
C9	H21	1.091159
C10	H25	1.091503
C10	H23	1.091336
C10	H24	1.090509
C11	C13	1.392186
C11	C14	1.386917
C12	H26	1.091601
C12	C15	1.508147
C12	H27	1.088446
C13	C16	1.384458
C14	H28	1.081825
C14	C17	1.384886
C15	H29	1.090669
C15	H30	1.089550
C15	H31	1.089926
C16	C18	1.384979
C16	H32	1.081366
C17	C18	1.384199
C17	H33	1.081042

Solvation input


CPCM Dielectric	-0.01443008Eh
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	-2637.01001343	Eh
Nuclear Repulsion	2106.59718934	Eh
Electronic Energy	-4743.60720277	Eh
One Electron Energy	-7825.23828822	Eh
Two Electron Energy	3081.63108545	Eh
Potential Energy	-5268.01785253	Eh
Kinetic Energy	2631.00783911	Eh
Virial Ratio	2.00228132
Dispersion correction	-0.017581147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.20879	-31.85278	1.35601
y	-17.81715	17.15055	-0.66661
z	8.10329	-8.17326	-0.06997
μ [Debye]			3.84477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01001343	Eh
Final Single Point Energy	-2637.02759457
CPCM Dielectric	-0.01443008	Eh
Nuclear Repulsion	2106.59718934	Eh
Dispersion correction	-0.017581147	Eh

Report data

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