Phenthoate_CONF220_water

Title:	Phenthoate_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381505
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_CONF220_water
S	1.101994	-0.898482	0.093368
S	1.578578	1.963013	-1.736512
P	1.865068	1.041476	-0.069246
O	-0.892451	-2.881768	-0.112656
O	3.361615	0.631264	0.309657
O	1.425942	1.848524	1.241625
O	-1.680495	-2.281291	-2.116768
C	-0.462556	-0.677347	-0.833130
C	-1.475353	0.179541	-0.115198
C	-1.067109	-2.040791	-1.107393
C	-2.074639	1.230824	-0.799202
C	-1.843174	-0.078793	1.203255
C	-3.034599	2.016828	-0.175187
C	-2.803970	0.704263	1.822889
C	-3.402487	1.754235	1.135857
C	-1.489134	-4.193724	-0.210826
C	-1.224012	-4.915291	1.083255
C	4.369846	1.645950	0.438088
C	0.412802	2.856675	1.286545
H	-0.220583	-0.229898	-1.798481
H	-1.786158	1.439577	-1.821568
H	-1.375047	-0.883498	1.755799
H	-3.491068	2.835851	-0.715156
H	-3.084379	0.496427	2.847092
H	-4.149926	2.365877	1.623864
H	-2.559984	-4.088180	-0.389705
H	-1.048504	-4.722986	-1.057043
H	-1.666466	-4.393914	1.932041
H	-1.673279	-5.906667	1.031015
H	-0.157190	-5.042545	1.266552
H	4.200512	2.256386	1.324284
H	4.399657	2.284999	-0.444995
H	5.320272	1.128684	0.534282
H	0.749306	3.616818	1.988054
H	-0.521560	2.425430	1.642013
H	0.256265	3.316618	0.311505

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	P3	2.090972
S1	C8	1.831698
S2	P3	1.926417
P3	O5	1.597340
P3	O6	1.600794
O4	C16	1.444609
O4	C10	1.314249
O5	C18	1.436180
O6	C19	1.429979
O7	C10	1.205372
C8	H20	1.091176
C8	C9	1.508457
C8	C10	1.516471
C9	C11	1.390036
C9	C12	1.392963
C11	H21	1.082604
C11	C13	1.388784
C12	H22	1.082589
C12	C14	1.385732
C13	C15	1.386771
C13	H23	1.082002
C14	C15	1.390207
C14	H24	1.082043
C15	H25	1.082091
C16	H27	1.091034
C16	H26	1.090806
C16	C17	1.505189
C17	H29	1.089677
C17	H28	1.089971
C17	H30	1.089909
C18	H32	1.090462
C18	H31	1.089334
C18	H33	1.086336
C19	H34	1.087735
C19	H35	1.088743
C19	H36	1.089383

Solvation input


CPCM Dielectric	-0.02841318Eh
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	-1906.35900163	Eh
Nuclear Repulsion	2018.43582096	Eh
Electronic Energy	-3924.79482259	Eh
One Electron Energy	-6637.62311822	Eh
Two Electron Energy	2712.82829563	Eh
Potential Energy	-3807.32469005	Eh
Kinetic Energy	1900.96568842	Eh
Virial Ratio	2.00283714
Dispersion correction	-0.019464421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23899	7.94293	-0.29606
y	-4.00924	4.33791	0.32868
z	10.01534	-7.80959	2.20575
μ [Debye]			5.71821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35900163	Eh
Final Single Point Energy	-1906.37846605
CPCM Dielectric	-0.02841318	Eh
Nuclear Repulsion	2018.43582096	Eh
Dispersion correction	-0.019464421	Eh

Report data

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