iprobenfos_CONF201_water

Title:	iprobenfos_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398087
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_CONF201_water
S	-0.213862	-0.823950	1.746651
P	1.281461	-0.737430	0.312039
O	1.077090	0.549411	-0.596257
O	0.938006	-1.835037	-0.789033
O	2.579112	-0.859338	1.021213
C	1.812656	1.786954	-0.379792
C	1.060343	-3.251920	-0.473228
C	-1.763868	-0.719769	0.764891
C	1.620655	2.610554	-1.632277
C	1.323983	2.498138	0.862852
C	-0.158950	-3.949451	-1.029744
C	2.355738	-3.763226	-1.062958
C	-2.083050	0.659977	0.282216
C	-2.407805	1.669079	1.186400
C	-2.063692	0.953078	-1.076847
C	-2.698037	2.948662	0.739757
C	-2.356472	2.234291	-1.527228
C	-2.670015	3.235949	-0.620227
H	2.870124	1.535598	-0.269949
H	1.077978	-3.378976	0.613799
H	-2.524387	-1.076685	1.460926
H	-1.718233	-1.435179	-0.054620
H	1.961133	2.076528	-2.519481
H	0.573862	2.886456	-1.769955
H	2.202450	3.528577	-1.552918
H	0.258747	2.724478	0.797904
H	1.863365	3.439339	0.970924
H	1.501739	1.916910	1.768025
H	-1.076848	-3.580137	-0.571743
H	-0.230891	-3.821134	-2.110723
H	-0.092709	-5.017337	-0.822127
H	3.217369	-3.239754	-0.648654
H	2.367067	-3.649597	-2.147947
H	2.469163	-4.823052	-0.834921
H	-2.426852	1.454387	2.248527
H	-1.816454	0.174952	-1.788911
H	-2.945670	3.724197	1.452798
H	-2.335339	2.448609	-2.587865
H	-2.893680	4.235568	-0.969300

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	1.837723
S1	P2	2.074027
P2	O3	1.588310
P2	O5	1.483808
P2	O4	1.592188
O3	C6	1.455825
O4	C7	1.456797
C6	C10	1.512861
C6	H19	1.092467
C6	C9	1.511258
C7	H20	1.094569
C7	C12	1.512370
C7	C11	1.510938
C8	C13	1.496179
C8	H22	1.088803
C8	H21	1.090983
C9	H23	1.090064
C9	H24	1.091262
C9	H25	1.089747
C10	H26	1.090952
C10	H27	1.090171
C10	H28	1.090303
C11	H29	1.090273
C11	H31	1.089896
C11	H30	1.090943
C12	H32	1.089990
C12	H33	1.090982
C12	H34	1.089999
C13	C14	1.393306
C13	C15	1.390444
C14	H35	1.083775
C14	C16	1.386022
C15	C17	1.389270
C15	H36	1.083348
C16	C18	1.390279
C16	H37	1.082222
C17	C18	1.387184
C17	H38	1.082280
C18	H39	1.082181

Solvation input


CPCM Dielectric	-0.03231989Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.48084648	Eh
Nuclear Repulsion	1774.15218631	Eh
Electronic Energy	-3247.63303279	Eh
One Electron Energy	-5550.37893324	Eh
Two Electron Energy	2302.74590045	Eh
Potential Energy	-2942.11464532	Eh
Kinetic Energy	1468.63379884	Eh
Virial Ratio	2.00330038
Dispersion correction	-0.022011689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29050	-1.92565	-1.63515
y	0.79491	-0.70516	0.08976
z	-9.27585	8.37765	-0.89820
μ [Debye]			4.74747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48084648	Eh
Final Single Point Energy	-1473.50285817
CPCM Dielectric	-0.03231989	Eh
Nuclear Repulsion	1774.15218631	Eh
Dispersion correction	-0.022011689	Eh

Report data

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