Phenthoate_CONF142_water

Title:	Phenthoate_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381518
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF142_water
S	1.136968	-0.700332	0.080844
S	1.457625	2.235872	-1.643058
P	1.691911	1.323200	0.030870
O	-0.723955	-2.821021	-0.197532
O	3.179448	1.203319	0.614090
O	0.924931	2.060534	1.217355
O	-1.560672	-2.203855	-2.176990
C	-0.438379	-0.570379	-0.848552
C	-1.493853	0.208569	-0.103435
C	-0.959073	-1.959697	-1.161287
C	-2.137340	1.259757	-0.745736
C	-1.846372	-0.114239	1.204895
C	-3.124009	1.983408	-0.088877
C	-2.829643	0.610260	1.859165
C	-3.471386	1.660860	1.214184
C	-1.238074	-4.163693	-0.339977
C	-0.951020	-4.902194	0.939543
C	4.263180	0.770386	-0.218090
C	0.988697	1.614303	2.579733
H	-0.224391	-0.083061	-1.801134
H	-1.863199	1.517502	-1.760717
H	-1.345904	-0.921182	1.724940
H	-3.616103	2.802289	-0.596559
H	-3.095036	0.354656	2.876469
H	-4.236987	2.226339	1.728788
H	-2.309563	-4.119682	-0.535102
H	-0.751682	-4.640809	-1.191243
H	-1.326298	-5.920936	0.848830
H	0.117726	-4.957068	1.144417
H	-1.448135	-4.438596	1.790762
H	5.173198	0.908319	0.358333
H	4.319576	1.365792	-1.129222
H	4.160958	-0.282739	-0.479553
H	0.904515	0.529955	2.656003
H	0.147559	2.069392	3.095262
H	1.917689	1.941197	3.044091

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	1.833680
S1	P3	2.098843
S2	P3	1.920910
P3	O6	1.593633
P3	O5	1.602274
O4	C16	1.444776
O4	C10	1.313767
O5	C18	1.433328
O6	C19	1.435013
O7	C10	1.205482
C8	H20	1.091184
C8	C9	1.508637
C8	C10	1.516288
C9	C11	1.389828
C9	C12	1.392911
C11	H21	1.082484
C11	C13	1.388759
C12	H22	1.082623
C12	C14	1.385565
C13	C15	1.386606
C13	H23	1.081880
C14	C15	1.389818
C14	H24	1.081977
C15	H25	1.082002
C16	H27	1.090353
C16	H26	1.090000
C16	C17	1.504977
C17	H28	1.089448
C17	H30	1.089321
C17	H29	1.089588
C18	H31	1.086012
C18	H33	1.089901
C18	H32	1.089885
C19	H36	1.088813
C19	H35	1.086457
C19	H34	1.090282

Solvation input


CPCM Dielectric	-0.03192125Eh
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	-1906.36070293	Eh
Nuclear Repulsion	2025.63298763	Eh
Electronic Energy	-3931.99369056	Eh
One Electron Energy	-6652.10982945	Eh
Two Electron Energy	2720.11613889	Eh
Potential Energy	-3807.32672606	Eh
Kinetic Energy	1900.96602312	Eh
Virial Ratio	2.00283786
Dispersion correction	-0.019144129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92473	5.41596	0.49122
y	-12.51147	10.95584	-1.55564
z	10.79297	-8.31423	2.47874
μ [Debye]			7.54253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36070293	Eh
Final Single Point Energy	-1906.37984706
CPCM Dielectric	-0.03192125	Eh
Nuclear Repulsion	2025.63298763	Eh
Dispersion correction	-0.019144129	Eh

Report data

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