iprobenfos_CONF29_octanol

Title:	iprobenfos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398106
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_CONF29_octanol
S	-0.981047	-0.543787	-1.688003
P	0.414355	-0.876231	-0.185686
O	0.974346	0.584771	0.111836
O	1.619288	-1.542207	-0.989987
O	-0.088275	-1.630012	0.988287
C	1.553683	0.943969	1.395954
C	1.833892	-2.977468	-1.058511
C	-2.463458	-0.153557	-0.675723
C	2.848693	0.196588	1.641048
C	1.744303	2.442839	1.360187
C	1.007577	-3.578660	-2.175476
C	3.319382	-3.175619	-1.258795
C	-2.314976	1.060818	0.187096
C	-2.260848	0.933049	1.571170
C	-2.235023	2.332405	-0.377849
C	-2.131997	2.056158	2.379286
C	-2.109314	3.453506	0.426827
C	-2.055299	3.318173	1.809766
H	0.831586	0.691219	2.176954
H	1.535754	-3.418377	-0.103892
H	-2.725654	-1.032901	-0.089549
H	-3.247618	-0.014343	-1.421752
H	2.693764	-0.878302	1.745058
H	3.567222	0.370558	0.838542
H	3.295557	0.544683	2.572920
H	0.806073	2.958887	1.154069
H	2.474973	2.734540	0.603566
H	2.106418	2.788469	2.328494
H	1.249467	-3.123528	-3.137583
H	1.214766	-4.646973	-2.247062
H	-0.062531	-3.465492	-2.000054
H	3.895884	-2.721161	-0.452234
H	3.654034	-2.750736	-2.206778
H	3.548198	-4.241512	-1.269936
H	-2.327797	-0.048937	2.022994
H	-2.272063	2.445637	-1.455209
H	-2.092676	1.941095	3.455072
H	-2.052768	4.436163	-0.023904
H	-1.954418	4.193684	2.438364

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	P2	2.077167
S1	C8	1.836990
P2	O5	1.482914
P2	O4	1.594455
P2	O3	1.592682
O3	C6	1.453827
O4	C7	1.452833
C6	H19	1.093283
C6	C9	1.515157
C6	C10	1.511366
C7	C12	1.511972
C7	H20	1.092970
C7	C11	1.513882
C8	C13	1.497067
C8	H22	1.091259
C8	H21	1.088849
C9	H25	1.090524
C9	H23	1.090967
C9	H24	1.091130
C10	H27	1.091533
C10	H28	1.090049
C10	H26	1.090443
C11	H29	1.091470
C11	H30	1.090571
C11	H31	1.090280
C12	H34	1.090233
C12	H32	1.090609
C12	H33	1.091416
C13	C15	1.393732
C13	C14	1.391012
C14	H35	1.083016
C14	C16	1.389614
C15	C17	1.385703
C15	H36	1.083927
C16	C18	1.386693
C16	H37	1.082636
C17	H38	1.082576
C17	C18	1.390594
C18	H39	1.082512

Solvation input


CPCM Dielectric	-0.02398566Eh
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	-1473.49059484	Eh
Nuclear Repulsion	1767.91813357	Eh
Electronic Energy	-3241.40872841	Eh
One Electron Energy	-5538.47419775	Eh
Two Electron Energy	2297.06546933	Eh
Potential Energy	-2942.10763149	Eh
Kinetic Energy	1468.61703665	Eh
Virial Ratio	2.00331847
Dispersion correction	-0.021382228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.18652	-12.78750	0.39902
y	-1.82425	2.04983	0.22558
z	4.21193	-4.17900	0.03292
μ [Debye]			1.16808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49059484	Eh
Final Single Point Energy	-1473.51197707
CPCM Dielectric	-0.02398566	Eh
Nuclear Repulsion	1767.91813357	Eh
Dispersion correction	-0.021382228	Eh

Report data

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