Prothiofos_CONF504_octanol

Title:	Prothiofos_CONF504_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394084
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_CONF504_octanol
Cl	-0.745766	0.974796	-2.578743
Cl	-5.263887	-0.407232	-0.023220
S	1.743321	-1.712171	1.417210
S	1.447290	1.327201	2.688510
P	1.670957	0.320865	1.070440
O	0.507343	0.574751	-0.051489
O	2.942649	0.610476	0.165261
C	2.382256	-2.445917	-0.137434
C	1.462871	-2.362405	-1.341320
C	2.022826	-3.181601	-2.496136
C	-0.821833	0.325972	0.037021
C	3.544530	1.919452	0.031272
C	-1.554995	0.487063	-1.137625
C	-1.481525	-0.069048	1.192519
C	2.739661	2.843572	-0.847127
C	-2.919989	0.263541	-1.164463
C	-2.848363	-0.297424	1.176514
C	-3.557530	-0.129225	0.001055
H	2.539626	-3.488155	0.150936
H	3.364898	-2.021875	-0.341583
H	0.468436	-2.725035	-1.072752
H	1.350299	-1.325840	-1.659653
H	1.377206	-3.107336	-3.371736
H	3.014538	-2.832361	-2.789381
H	2.106409	-4.238205	-2.235959
H	3.696835	2.346854	1.024250
H	4.523022	1.721267	-0.402386
H	-0.949736	-0.189891	2.125810
H	2.543512	2.402421	-1.824329
H	1.790610	3.128084	-0.392267
H	3.313542	3.757899	-1.004045
H	-3.472959	0.393167	-2.084637
H	-3.346075	-0.602244	2.086695

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	1.723240
Cl2	C18	1.729026
S3	C8	1.833995
S3	P5	2.063667
S4	P5	1.918564
P5	O7	1.587584
P5	O6	1.636209
O6	C11	1.355151
O7	C12	1.446939
C8	C9	1.517097
C8	H19	1.092787
C8	H20	1.089529
C9	C10	1.522574
C9	H22	1.090172
C9	H21	1.092030
C10	H24	1.091537
C10	H25	1.091371
C10	H23	1.090420
C11	C14	1.387952
C11	C13	1.394012
C12	H27	1.088477
C12	H26	1.091730
C12	C15	1.507779
C13	C16	1.383434
C14	C17	1.385878
C14	H28	1.080942
C15	H31	1.090851
C15	H29	1.089960
C15	H30	1.090203
C16	H32	1.081341
C16	C18	1.385336
C17	C18	1.383081
C17	H33	1.081232

Solvation input


CPCM Dielectric	-0.01486955Eh
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	-2637.01086161	Eh
Nuclear Repulsion	2140.56316848	Eh
Electronic Energy	-4777.57403009	Eh
One Electron Energy	-7892.80173368	Eh
Two Electron Energy	3115.22770358	Eh
Potential Energy	-5268.00751100	Eh
Kinetic Energy	2630.99664939	Eh
Virial Ratio	2.00228591
Dispersion correction	-0.018804267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.28156	-26.16141	1.12015
y	-7.32312	6.63359	-0.68952
z	-8.83104	7.49585	-1.33519
μ [Debye]			4.76403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01086161	Eh
Final Single Point Energy	-2637.02966587
CPCM Dielectric	-0.01486955	Eh
Nuclear Repulsion	2140.56316848	Eh
Dispersion correction	-0.018804267	Eh

Report data

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