Prothiofos_CONF486_octanol

Title:	Prothiofos_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394094
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_CONF486_octanol
Cl	-1.155996	2.841987	-0.239089
Cl	-5.020014	-0.815991	0.488130
S	2.600201	-1.534274	-0.766118
S	1.426870	0.243593	1.935931
P	1.809027	0.203128	0.054673
O	0.508182	0.535564	-0.894141
O	2.827705	1.273070	-0.535476
C	2.763809	-2.635962	0.689550
C	1.513377	-3.433286	1.004395
C	1.093277	-4.384154	-0.102531
C	-0.764563	0.192686	-0.548422
C	2.745783	2.672290	-0.166866
C	-1.668160	1.198721	-0.223094
C	-1.188662	-1.126605	-0.553469
C	3.948989	3.051357	0.655223
C	-2.983226	0.895591	0.089979
C	-2.496800	-1.446652	-0.232081
C	-3.382131	-0.430828	0.089961
H	3.090575	-2.036541	1.538256
H	3.592339	-3.294014	0.419801
H	1.726762	-4.003679	1.913330
H	0.698009	-2.752363	1.258021
H	1.883698	-5.101896	-0.330905
H	0.207923	-4.950813	0.187542
H	0.852106	-3.856027	-1.026856
H	2.706964	3.229084	-1.102525
H	1.824627	2.877303	0.381212
H	-0.498360	-1.914381	-0.825568
H	3.913179	4.120085	0.870119
H	3.966047	2.517847	1.605790
H	4.878974	2.849035	0.123191
H	-3.679582	1.685722	0.335120
H	-2.814442	-2.480125	-0.237061

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	1.721305
Cl2	C18	1.729031
S3	C8	1.832881
S3	P5	2.078033
S4	P5	1.920108
P5	O7	1.590835
P5	O6	1.644068
O6	C11	1.362706
O7	C12	1.449276
C8	H19	1.089212
C8	C9	1.516058
C8	H20	1.091906
C9	H21	1.094095
C9	H22	1.092157
C9	C10	1.518525
C10	H24	1.090457
C10	H25	1.091539
C10	H23	1.091821
C11	C13	1.390839
C11	C14	1.385790
C12	H27	1.091306
C12	H26	1.089488
C12	C15	1.505731
C13	C16	1.385388
C14	C17	1.384538
C14	H28	1.082195
C15	H30	1.090184
C15	H29	1.090707
C15	H31	1.090351
C16	C18	1.385104
C16	H32	1.081348
C17	H33	1.081197
C17	C18	1.385431

Solvation input


CPCM Dielectric	-0.01474464Eh
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	-2637.00957365	Eh
Nuclear Repulsion	2138.90830953	Eh
Electronic Energy	-4775.91788318	Eh
One Electron Energy	-7889.83368141	Eh
Two Electron Energy	3113.91579822	Eh
Potential Energy	-5268.01649057	Eh
Kinetic Energy	2631.00691691	Eh
Virial Ratio	2.00228151
Dispersion correction	-0.018824304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.44959	-25.81850	0.63109
y	-14.74396	14.02642	-0.71754
z	3.18087	-3.39161	-0.21074
μ [Debye]			2.48726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00957365	Eh
Final Single Point Energy	-2637.02839795
CPCM Dielectric	-0.01474464	Eh
Nuclear Repulsion	2138.90830953	Eh
Dispersion correction	-0.018824304	Eh

Report data

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