iprobenfos_CONF14_octanol

Title:	iprobenfos_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398121
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_CONF14_octanol
S	-0.212808	-0.007251	-1.719171
P	0.320283	-1.098805	-0.026226
O	0.814188	-0.079745	1.084852
O	1.659780	-1.814989	-0.507212
O	-0.748923	-1.979270	0.496547
C	1.604222	1.120730	0.909608
C	1.693721	-3.181402	-1.006138
C	-1.959686	0.394366	-1.314322
C	1.280377	2.012204	2.087188
C	3.077958	0.783125	0.822770
C	1.307387	-3.223291	-2.469007
C	3.096168	-3.687889	-0.756198
C	-2.132769	1.338740	-0.165701
C	-2.583441	0.874551	1.066456
C	-1.866204	2.698547	-0.317466
C	-2.773738	1.752510	2.125736
C	-2.055475	3.575754	0.739163
C	-2.510735	3.104713	1.965115
H	1.282561	1.612262	-0.013333
H	0.986392	-3.776210	-0.423052
H	-2.498831	-0.537852	-1.154522
H	-2.336186	0.832358	-2.239783
H	1.810820	2.959158	1.986361
H	0.213813	2.232912	2.138499
H	1.586032	1.553987	3.029627
H	3.403741	0.207236	1.690589
H	3.658430	1.705935	0.797611
H	3.321776	0.221872	-0.078523
H	1.959542	-2.588054	-3.070745
H	1.398965	-4.245402	-2.838182
H	0.275638	-2.910626	-2.630278
H	3.353678	-3.642540	0.302376
H	3.834579	-3.114289	-1.319087
H	3.169293	-4.729057	-1.071195
H	-2.797770	-0.178493	1.198428
H	-1.517095	3.074820	-1.272181
H	-3.129222	1.376355	3.076576
H	-1.852460	4.630670	0.605228
H	-2.659796	3.790092	2.789610

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	1.837602
S1	P2	2.083684
P2	O3	1.586480
P2	O5	1.480443
P2	O4	1.593273
O3	C6	1.447758
O4	C7	1.455048
C6	C9	1.512050
C6	H19	1.094024
C6	C10	1.514403
C7	C12	1.511905
C7	H20	1.092749
C7	C11	1.513603
C8	C13	1.497040
C8	H21	1.088689
C8	H22	1.090902
C9	H23	1.090072
C9	H25	1.091595
C9	H24	1.090369
C10	H28	1.089395
C10	H27	1.090486
C10	H26	1.091280
C11	H29	1.091293
C11	H30	1.090590
C11	H31	1.090080
C12	H34	1.090230
C12	H32	1.090388
C12	H33	1.091381
C13	C15	1.393974
C13	C14	1.391685
C14	H35	1.082707
C14	C16	1.388920
C15	C17	1.386283
C15	H36	1.083946
C16	C18	1.386875
C16	H37	1.082570
C17	C18	1.390000
C17	H38	1.082590
C18	H39	1.082477

Solvation input


CPCM Dielectric	-0.02471543Eh
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	-1473.49004608	Eh
Nuclear Repulsion	1764.09420794	Eh
Electronic Energy	-3237.58425402	Eh
One Electron Energy	-5530.51167668	Eh
Two Electron Energy	2292.92742266	Eh
Potential Energy	-2942.10840937	Eh
Kinetic Energy	1468.61836329	Eh
Virial Ratio	2.00331719
Dispersion correction	-0.021109422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48409	-11.57733	0.90676
y	-0.05225	1.05404	1.00178
z	1.03923	-1.92311	-0.88387
μ [Debye]			4.10405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49004608	Eh
Final Single Point Energy	-1473.51115551
CPCM Dielectric	-0.02471543	Eh
Nuclear Repulsion	1764.09420794	Eh
Dispersion correction	-0.021109422	Eh

Report data

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