Phenthoate_CONF317_water

Title:	Phenthoate_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381494
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_CONF317_water
S	0.746763	-0.710988	0.939521
S	3.560986	0.935056	1.148285
P	2.001854	0.686556	0.056428
O	-0.737237	-3.034792	-0.533660
O	1.128021	1.992056	-0.250841
O	2.195167	0.102290	-1.415818
O	-2.390860	-2.173092	0.704946
C	-0.700938	-0.717246	-0.214614
C	-1.606103	0.463640	-0.032973
C	-1.392911	-2.048680	0.042989
C	-1.957620	1.211342	-1.151243
C	-2.097479	0.835900	1.215457
C	-2.787279	2.317811	-1.028584
C	-2.928033	1.938793	1.338119
C	-3.274584	2.683986	0.217165
C	-1.209364	-4.386006	-0.353041
C	-2.362552	-4.717153	-1.269774
C	0.797008	2.897432	0.807261
C	3.025491	0.798366	-2.361201
H	-0.310079	-0.737943	-1.233206
H	-1.572760	0.933120	-2.124871
H	-1.816449	0.282501	2.102608
H	-3.046135	2.894703	-1.906636
H	-3.301701	2.222142	2.313270
H	-3.917844	3.548425	0.317388
H	-0.343922	-5.002126	-0.587339
H	-1.465610	-4.551563	0.693962
H	-2.597390	-5.776670	-1.165031
H	-3.262308	-4.153347	-1.028756
H	-2.104984	-4.536312	-2.313037
H	1.675086	3.463471	1.114578
H	0.386220	2.375843	1.671855
H	0.047041	3.578115	0.415398
H	2.527272	1.695670	-2.724564
H	3.191801	0.115731	-3.189139
H	3.985655	1.065168	-1.918905

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	2.075629
S1	C8	1.851460
S2	P3	1.919582
P3	O6	1.595696
P3	O5	1.600728
O4	C16	1.442673
O4	C10	1.317137
O5	C18	1.431382
O6	C19	1.437953
O7	C10	1.203980
C8	H20	1.091205
C8	C9	1.498936
C8	C10	1.522466
C9	C12	1.392338
C9	C11	1.390378
C11	H21	1.083271
C11	C13	1.388399
C12	C14	1.386088
C12	H22	1.082712
C13	C15	1.386882
C13	H23	1.082029
C14	C15	1.389945
C14	H24	1.082051
C15	H25	1.082166
C16	H26	1.087883
C16	C17	1.509934
C16	H27	1.090544
C17	H30	1.089698
C17	H29	1.088819
C17	H28	1.090273
C18	H31	1.088974
C18	H32	1.090103
C18	H33	1.085973
C19	H34	1.088765
C19	H36	1.090286
C19	H35	1.085878

Solvation input


CPCM Dielectric	-0.03145557Eh
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	-1906.36056062	Eh
Nuclear Repulsion	2007.65219201	Eh
Electronic Energy	-3914.01275263	Eh
One Electron Energy	-6615.99920377	Eh
Two Electron Energy	2701.98645114	Eh
Potential Energy	-3807.32115731	Eh
Kinetic Energy	1900.96059669	Eh
Virial Ratio	2.00284065
Dispersion correction	-0.019055508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77486	12.01110	-0.76376
y	-2.68439	3.09294	0.40854
z	-9.17958	7.23643	-1.94315
μ [Debye]			5.40757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36056062	Eh
Final Single Point Energy	-1906.37961613
CPCM Dielectric	-0.03145557	Eh
Nuclear Repulsion	2007.65219201	Eh
Dispersion correction	-0.019055508	Eh

Report data

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