Phenthoate_CONF164_octanol

Title:	Phenthoate_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381556
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_CONF164_octanol
S	0.873662	-0.601849	0.915151
S	1.835629	1.056795	-1.906753
P	1.733295	1.079056	0.013964
O	-0.544684	-3.146869	-0.195296
O	3.117957	1.134543	0.816120
O	0.954308	2.294535	0.687429
O	-2.254220	-2.203064	0.888789
C	-0.598060	-0.803894	-0.173593
C	-1.550444	0.352262	-0.101761
C	-1.241424	-2.120266	0.246816
C	-2.023666	0.842987	1.112649
C	-1.976000	0.943913	-1.285507
C	-2.917967	1.900409	1.136674
C	-2.873617	2.004085	-1.261667
C	-3.347409	2.483287	-0.050626
C	-1.027079	-4.470572	0.110141
C	-0.126121	-5.458683	-0.583296
C	4.224346	0.307878	0.443756
C	0.631457	3.501596	-0.011393
H	-0.220550	-0.917532	-1.193319
H	-1.684552	0.410587	2.045624
H	-1.606225	0.574440	-2.234096
H	-3.280424	2.274294	2.085552
H	-3.196592	2.454698	-2.191385
H	-4.044507	3.311265	-0.027909
H	-1.015283	-4.616946	1.192082
H	-2.057309	-4.571408	-0.236101
H	-0.463268	-6.468777	-0.350258
H	-0.156508	-5.340157	-1.666777
H	0.908036	-5.368082	-0.249926
H	5.076918	0.647890	1.026508
H	4.454017	0.406793	-0.617626
H	4.030216	-0.740605	0.674654
H	1.494107	4.167641	-0.039291
H	-0.174150	3.975515	0.543941
H	0.298119	3.302353	-1.029412

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	2.092020
S1	C8	1.841779
S2	P3	1.923570
P3	O6	1.593036
P3	O5	1.601194
O4	C16	1.441592
O4	C10	1.317127
O5	C18	1.430429
O6	C19	1.431636
O7	C10	1.201974
C8	C9	1.499631
C8	C10	1.524302
C8	H20	1.093283
C9	C12	1.390109
C9	C11	1.392674
C11	C13	1.385097
C11	H21	1.082779
C12	H22	1.083081
C12	C14	1.389334
C13	H23	1.082374
C13	C15	1.390629
C14	C15	1.385905
C14	H24	1.082470
C15	H25	1.082594
C16	H26	1.091861
C16	H27	1.091524
C16	C17	1.506301
C17	H28	1.090076
C17	H30	1.090332
C17	H29	1.090368
C18	H31	1.087238
C18	H33	1.091016
C18	H32	1.090442
C19	H34	1.090211
C19	H36	1.089575
C19	H35	1.087197

Solvation input


CPCM Dielectric	-0.02490542Eh
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	-1906.36861446	Eh
Nuclear Repulsion	2014.06715877	Eh
Electronic Energy	-3920.43577323	Eh
One Electron Energy	-6629.23489400	Eh
Two Electron Energy	2708.79912077	Eh
Potential Energy	-3807.31944535	Eh
Kinetic Energy	1900.95083089	Eh
Virial Ratio	2.00285004
Dispersion correction	-0.018708446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39011	3.96954	0.57943
y	-7.31430	7.07600	-0.23829
z	-1.91376	1.71102	-0.20274
μ [Debye]			1.67379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36861446	Eh
Final Single Point Energy	-1906.38732291
CPCM Dielectric	-0.02490542	Eh
Nuclear Repulsion	2014.06715877	Eh
Dispersion correction	-0.018708446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License