iprobenfos_CONF205_octanol

Title:	iprobenfos_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398114
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF205_octanol
S	0.041267	-0.835971	1.801008
P	1.288985	-0.756863	0.139291
O	1.021769	0.589865	-0.662306
O	0.680247	-1.770381	-0.932054
O	2.676217	-0.989516	0.606918
C	1.831378	1.784575	-0.461896
C	0.858103	-3.204382	-0.753876
C	-1.648957	-0.699516	1.093898
C	1.463923	2.732145	-1.580958
C	1.601457	2.393233	0.905444
C	-0.458463	-3.873402	-1.076345
C	1.989255	-3.657917	-1.650664
C	-1.997270	0.652493	0.555290
C	-2.186641	0.834481	-0.810439
C	-2.149814	1.743520	1.408227
C	-2.520508	2.083561	-1.317871
C	-2.479212	2.992369	0.903747
C	-2.663996	3.166782	-0.462873
H	2.881069	1.497385	-0.561951
H	1.114146	-3.411732	0.290410
H	-2.290321	-0.960404	1.937538
H	-1.780852	-1.476051	0.342599
H	2.095315	3.619319	-1.525460
H	1.617479	2.277262	-2.560015
H	0.424118	3.055421	-1.505859
H	2.186660	3.310249	0.987295
H	1.921894	1.735995	1.714277
H	0.552481	2.649425	1.059647
H	-0.352048	-4.953796	-0.974234
H	-1.249600	-3.556906	-0.395932
H	-0.774718	-3.663159	-2.099530
H	2.925129	-3.161875	-1.392298
H	1.766539	-3.454586	-2.699587
H	2.142139	-4.732052	-1.540869
H	-2.067798	-0.005370	-1.484961
H	-2.003394	1.618594	2.475106
H	-2.662790	2.209849	-2.383665
H	-2.592045	3.831795	1.578183
H	-2.920048	4.142039	-0.857308

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.837248
S1	P2	2.079510
P2	O3	1.589855
P2	O4	1.595481
P2	O5	1.482301
O3	C6	1.457039
O4	C7	1.455932
C6	C10	1.514248
C6	C9	1.511692
C6	H19	1.092859
C7	H20	1.095028
C7	C12	1.513085
C7	C11	1.511595
C8	C13	1.496445
C8	H21	1.091393
C8	H22	1.088510
C9	H25	1.091486
C9	H23	1.090327
C9	H24	1.090436
C10	H27	1.090345
C10	H28	1.090763
C10	H26	1.090908
C11	H30	1.090426
C11	H29	1.090414
C11	H31	1.091388
C12	H34	1.090502
C12	H33	1.091414
C12	H32	1.090262
C13	C15	1.393238
C13	C14	1.390754
C14	C16	1.388940
C14	H35	1.083722
C15	H36	1.084102
C15	C17	1.386588
C16	C18	1.387436
C16	H37	1.082640
C17	C18	1.390041
C17	H38	1.082696
C18	H39	1.082713

Solvation input


CPCM Dielectric	-0.02650100Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.49045658	Eh
Nuclear Repulsion	1777.41889275	Eh
Electronic Energy	-3250.90934933	Eh
One Electron Energy	-5556.83376072	Eh
Two Electron Energy	2305.92441139	Eh
Potential Energy	-2942.08614284	Eh
Kinetic Energy	1468.59568626	Eh
Virial Ratio	2.00333296
Dispersion correction	-0.022113101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98382	-0.59770	-1.58152
y	1.26547	-1.07339	0.19208
z	-9.03573	8.44987	-0.58586
μ [Debye]			4.31458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49045658	Eh
Final Single Point Energy	-1473.51256968
CPCM Dielectric	-0.026501	Eh
Nuclear Repulsion	1777.41889275	Eh
Dispersion correction	-0.022113101	Eh

Report data

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