iprobenfos_CONF284_water

Title:	iprobenfos_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398077
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_CONF284_water
S	-0.143934	0.625118	-1.816744
P	0.457072	-0.926792	-0.561262
O	1.505885	-0.300309	0.468049
O	1.424441	-1.740510	-1.524799
O	-0.668760	-1.679525	0.051093
C	1.100930	0.678670	1.465550
C	1.694293	-3.163985	-1.338647
C	-1.928980	0.781931	-1.399771
C	0.728522	-0.026030	2.750991
C	2.257397	1.636755	1.629657
C	2.309424	-3.647152	-2.631664
C	2.594867	-3.384645	-0.143397
C	-2.174461	1.464548	-0.091443
C	-2.677267	0.758145	0.996483
C	-1.876399	2.817826	0.062395
C	-2.860391	1.386811	2.222132
C	-2.061937	3.446807	1.282889
C	-2.547533	2.729610	2.370816
H	0.235307	1.232983	1.088774
H	0.738668	-3.669446	-1.181241
H	-2.393193	-0.200952	-1.446497
H	-2.322021	1.368163	-2.231903
H	-0.119019	-0.697141	2.615932
H	1.569380	-0.599289	3.144981
H	0.445907	0.714362	3.499990
H	2.496411	2.134121	0.689381
H	3.150735	1.125520	1.991642
H	1.993192	2.405932	2.355083
H	3.264986	-3.158374	-2.827510
H	2.488805	-4.720196	-2.566524
H	1.647207	-3.472868	-3.479640
H	2.123752	-3.079696	0.791350
H	3.537176	-2.846415	-0.252862
H	2.822458	-4.447375	-0.057865
H	-2.928338	-0.289166	0.890114
H	-1.487465	3.381350	-0.777649
H	-3.247797	0.822821	3.060684
H	-1.825893	4.497734	1.387737
H	-2.687233	3.218769	3.325901

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	2.084675
S1	C8	1.839795
P2	O3	1.597489
P2	O4	1.589447
P2	O5	1.486299
O3	C6	1.455128
O4	C7	1.460737
C6	C10	1.510720
C6	C9	1.512497
C6	H19	1.094772
C7	C12	1.512728
C7	H20	1.092468
C7	C11	1.511201
C8	H21	1.087996
C8	C13	1.495978
C8	H22	1.091143
C9	H24	1.091282
C9	H23	1.089475
C9	H25	1.090436
C10	H28	1.089808
C10	H27	1.091076
C10	H26	1.090238
C11	H30	1.089883
C11	H31	1.089940
C11	H29	1.091035
C12	H33	1.090697
C12	H34	1.090187
C12	H32	1.090273
C13	C15	1.394227
C13	C14	1.391187
C14	H35	1.082225
C14	C16	1.389594
C15	C17	1.385513
C15	H36	1.083745
C16	C18	1.386757
C16	H37	1.082284
C17	C18	1.390597
C17	H38	1.082200
C18	H39	1.082118

Solvation input


CPCM Dielectric	-0.02764275Eh
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	-1473.47857345	Eh
Nuclear Repulsion	1757.32760744	Eh
Electronic Energy	-3230.80618089	Eh
One Electron Energy	-5517.21718474	Eh
Two Electron Energy	2286.41100385	Eh
Potential Energy	-2942.09107135	Eh
Kinetic Energy	1468.61249790	Eh
Virial Ratio	2.00331338
Dispersion correction	-0.021092470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20106	-8.91520	0.28586
y	-4.56774	5.15618	0.58844
z	9.64115	-9.27705	0.36410
μ [Debye]			1.90303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47857345	Eh
Final Single Point Energy	-1473.49966592
CPCM Dielectric	-0.02764275	Eh
Nuclear Repulsion	1757.32760744	Eh
Dispersion correction	-0.021092470	Eh

Report data

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