Phenthoate_CONF148_octanol

Title:	Phenthoate_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381558
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_CONF148_octanol
S	1.418884	-0.559347	0.776966
S	1.884333	1.422465	-1.985176
P	1.842761	1.303632	-0.063706
O	-1.098432	-2.955397	-0.905191
O	3.209365	1.637081	0.704149
O	0.824687	2.271264	0.691833
O	-0.101512	-2.970454	1.105003
C	-0.012141	-1.000919	-0.276415
C	-1.193176	-0.087822	-0.056854
C	-0.389496	-2.427445	0.070346
C	-1.708315	0.113353	1.221416
C	-1.763591	0.575326	-1.136074
C	-2.770570	0.980450	1.415202
C	-2.831456	1.442506	-0.940393
C	-3.333166	1.650801	0.335151
C	-1.701145	-4.250097	-0.710901
C	-3.024682	-4.135066	0.006106
C	4.449476	1.097054	0.235816
C	0.314217	3.466604	0.093718
H	0.302587	-0.956352	-1.321560
H	-1.268496	-0.391518	2.073197
H	-1.366639	0.424205	-2.131933
H	-3.159313	1.136945	2.413194
H	-3.263636	1.960567	-1.786806
H	-4.157685	2.334614	0.490772
H	-1.837792	-4.640011	-1.718086
H	-1.012102	-4.912539	-0.185885
H	-3.712415	-3.482614	-0.532419
H	-3.482543	-5.123090	0.067609
H	-2.911772	-3.758967	1.023021
H	4.421032	0.007073	0.184772
H	5.209824	1.395765	0.953010
H	4.703411	1.495385	-0.746384
H	1.102722	4.207410	-0.041692
H	-0.430788	3.857301	0.782428
H	-0.156150	3.261968	-0.867043

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	2.087365
S1	C8	1.830964
S2	P3	1.925590
P3	O6	1.594875
P3	O5	1.602622
O4	C16	1.441270
O4	C10	1.316433
O5	C18	1.431377
O6	C19	1.430790
O7	C10	1.203457
C8	H20	1.092414
C8	C10	1.515789
C8	C9	1.508906
C9	C11	1.392772
C9	C12	1.389192
C11	C13	1.384845
C11	H21	1.083451
C12	H22	1.082656
C12	C14	1.389470
C13	C15	1.390106
C13	H23	1.082405
C14	C15	1.386403
C14	H24	1.082396
C15	H25	1.082428
C16	H27	1.090528
C16	H26	1.088635
C16	C17	1.509663
C17	H30	1.090099
C17	H29	1.090693
C17	H28	1.090266
C18	H32	1.087072
C18	H31	1.091546
C18	H33	1.089893
C19	H35	1.087197
C19	H34	1.090353
C19	H36	1.089120

Solvation input


CPCM Dielectric	-0.02371572Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36943859	Eh
Nuclear Repulsion	2028.66691406	Eh
Electronic Energy	-3935.03635265	Eh
One Electron Energy	-6658.46590030	Eh
Two Electron Energy	2723.42954765	Eh
Potential Energy	-3807.33739062	Eh
Kinetic Energy	1900.96795203	Eh
Virial Ratio	2.00284144
Dispersion correction	-0.019561587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42478	12.41574	-1.00905
y	-4.28331	4.45931	0.17600
z	-0.51338	0.06157	-0.45181
μ [Debye]			2.84555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36943859	Eh
Final Single Point Energy	-1906.38900018
CPCM Dielectric	-0.02371572	Eh
Nuclear Repulsion	2028.66691406	Eh
Dispersion correction	-0.019561587	Eh

Report data

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