Prothiofos_CONF434_octanol

Title:	Prothiofos_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394123
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_CONF434_octanol
Cl	-0.700203	0.982724	-2.560038
Cl	-5.104635	-0.718893	0.003517
S	2.026564	-1.608560	1.229159
S	1.567298	1.305598	2.727330
P	1.788796	0.428037	1.035884
O	0.586687	0.642962	-0.049719
O	3.005596	0.882788	0.118444
C	2.077863	-2.188797	-0.517488
C	0.788682	-2.870801	-0.940426
C	0.850624	-3.292925	-2.400323
C	-0.723836	0.310505	0.048744
C	3.488028	2.244684	0.049970
C	-1.474080	0.442669	-1.118496
C	-1.342932	-0.149822	1.201349
C	2.589735	3.141479	-0.764147
C	-2.821275	0.131544	-1.140031
C	-2.691631	-0.470290	1.189182
C	-3.420793	-0.325028	0.022455
H	2.917786	-2.884045	-0.558713
H	2.326646	-1.353130	-1.171520
H	0.612454	-3.741615	-0.306211
H	-0.057902	-2.199534	-0.790941
H	1.693311	-3.958540	-2.593002
H	-0.058595	-3.819905	-2.689576
H	0.953756	-2.428040	-3.056924
H	3.620177	2.629632	1.063054
H	4.471572	2.157299	-0.409217
H	-0.792907	-0.259039	2.125069
H	3.082486	4.107394	-0.883134
H	2.410431	2.735353	-1.759529
H	1.630552	3.320130	-0.278975
H	-3.388050	0.240334	-2.053946
H	-3.159469	-0.829472	2.094892

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	1.722959
Cl2	C18	1.729396
S3	C8	1.841218
S3	P5	2.059518
S4	P5	1.918375
P5	O7	1.590313
P5	O6	1.633950
O6	C11	1.355615
O7	C12	1.446440
C8	H20	1.089950
C8	H19	1.091119
C8	C9	1.518550
C9	C10	1.520962
C9	H21	1.091605
C9	H22	1.090711
C10	H25	1.090774
C10	H23	1.091004
C10	H24	1.089979
C11	C13	1.393837
C11	C14	1.386968
C12	H27	1.088966
C12	H26	1.091782
C12	C15	1.507965
C13	C16	1.382822
C14	H28	1.080608
C14	C17	1.386303
C15	H29	1.090850
C15	H30	1.089896
C15	H31	1.089651
C16	H32	1.080884
C16	C18	1.385371
C17	H33	1.080831
C17	C18	1.383485

Solvation input


CPCM Dielectric	-0.01485703Eh
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	-2637.01119718	Eh
Nuclear Repulsion	2149.96860784	Eh
Electronic Energy	-4786.97980503	Eh
One Electron Energy	-7911.36479184	Eh
Two Electron Energy	3124.38498681	Eh
Potential Energy	-5268.01243234	Eh
Kinetic Energy	2631.00123515	Eh
Virial Ratio	2.00228429
Dispersion correction	-0.019320484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20170	-20.52652	0.67518
y	-6.43688	5.91140	-0.52548
z	-8.34815	6.93668	-1.41146
μ [Debye]			4.19530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01119718	Eh
Final Single Point Energy	-2637.03051767
CPCM Dielectric	-0.01485703	Eh
Nuclear Repulsion	2149.96860784	Eh
Dispersion correction	-0.019320484	Eh

Report data

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