iprobenfos_CONF204_octanol

Title:	iprobenfos_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398115
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_CONF204_octanol
S	-0.090443	-0.717538	1.701981
P	1.280037	-0.657460	0.138860
O	0.928000	0.544351	-0.832015
O	0.879461	-1.832534	-0.861344
O	2.634969	-0.709466	0.736735
C	1.420884	1.905850	-0.726389
C	1.124247	-3.214101	-0.482018
C	-1.720151	-0.703741	0.850469
C	1.266398	2.484195	0.665004
C	2.839863	1.990252	-1.249866
C	-0.104680	-4.013069	-0.851644
C	2.376308	-3.691700	-1.184267
C	-2.151887	0.654327	0.394024
C	-2.196762	0.964941	-0.960829
C	-2.513928	1.629884	1.320981
C	-2.581867	2.230722	-1.383620
C	-2.898893	2.893586	0.901659
C	-2.929113	3.199793	-0.453696
H	0.760981	2.452062	-1.402002
H	1.271337	-3.273700	0.601528
H	-2.403155	-1.099052	1.604165
H	-1.701142	-1.420020	0.030275
H	1.537887	3.540091	0.633491
H	0.237670	2.420570	1.019125
H	1.919857	2.001078	1.392990
H	3.131712	3.037996	-1.330356
H	2.924277	1.548194	-2.243061
H	3.550702	1.496462	-0.587426
H	-0.305355	-3.963923	-1.923331
H	0.046015	-5.059922	-0.586774
H	-0.987905	-3.662267	-0.316358
H	2.266063	-3.640147	-2.268773
H	2.577454	-4.729333	-0.915937
H	3.245587	-3.100541	-0.895326
H	-1.927859	0.212983	-1.692774
H	-2.488056	1.401803	2.380461
H	-2.609016	2.458111	-2.441777
H	-3.175234	3.642294	1.633102
H	-3.225480	4.187946	-0.781698

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	1.838807
S1	P2	2.079705
P2	O3	1.584575
P2	O4	1.594261
P2	O5	1.481891
O3	C6	1.451816
O4	C7	1.453456
C6	C9	1.514702
C6	H19	1.090996
C6	C10	1.514811
C7	H20	1.095107
C7	C12	1.512915
C7	C11	1.511699
C8	C13	1.496358
C8	H22	1.089098
C8	H21	1.091248
C9	H24	1.089831
C9	H25	1.091043
C9	H23	1.090695
C10	H27	1.090402
C10	H26	1.090606
C10	H28	1.089930
C11	H31	1.090724
C11	H30	1.090306
C11	H29	1.091421
C12	H33	1.090478
C12	H32	1.091313
C12	H34	1.090230
C13	C15	1.393569
C13	C14	1.390727
C14	C16	1.388978
C14	H35	1.083279
C15	H36	1.084061
C15	C17	1.385991
C16	C18	1.387241
C16	H37	1.082654
C17	C18	1.389843
C17	H38	1.082560
C18	H39	1.082527

Solvation input


CPCM Dielectric	-0.02580395Eh
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	-1473.48891286	Eh
Nuclear Repulsion	1772.09965556	Eh
Electronic Energy	-3245.58856842	Eh
One Electron Energy	-5546.11703513	Eh
Two Electron Energy	2300.52846671	Eh
Potential Energy	-2942.10375471	Eh
Kinetic Energy	1468.61484184	Eh
Virial Ratio	2.00331882
Dispersion correction	-0.021708808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26644	-3.89617	-1.62973
y	-0.81940	0.95491	0.13551
z	-7.61125	6.91333	-0.69792
μ [Debye]			4.51945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48891286	Eh
Final Single Point Energy	-1473.51062167
CPCM Dielectric	-0.02580395	Eh
Nuclear Repulsion	1772.09965556	Eh
Dispersion correction	-0.021708808	Eh

Report data

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