Phenthoate_CONF226_octanol

Title:	Phenthoate_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381548
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_CONF226_octanol
S	0.781924	-0.706329	0.823955
S	1.730943	0.968476	-1.999434
P	1.807137	0.877752	-0.077550
O	-0.599500	-3.145609	-0.239597
O	3.205947	0.529076	0.609159
O	1.410013	2.223506	0.689409
O	-2.483848	-2.219211	0.522007
C	-0.695517	-0.802926	-0.263569
C	-1.620434	0.368056	-0.120597
C	-1.376621	-2.127397	0.063010
C	-2.097527	0.777224	1.122397
C	-2.021462	1.053820	-1.261127
C	-2.970924	1.848316	1.216851
C	-2.893492	2.130851	-1.166341
C	-3.371431	2.529102	0.072264
C	-1.094161	-4.476003	0.010952
C	-0.050334	-5.449740	-0.470112
C	4.345616	1.374219	0.406276
C	0.532835	3.229347	0.180498
H	-0.326434	-0.867010	-1.292302
H	-1.782983	0.264810	2.023326
H	-1.649840	0.746781	-2.230921
H	-3.339282	2.155918	2.187061
H	-3.194388	2.657778	-2.062687
H	-4.050339	3.368713	0.149529
H	-1.282357	-4.595059	1.079859
H	-2.037430	-4.619681	-0.519349
H	0.128758	-5.352662	-1.541247
H	0.896278	-5.321499	0.055533
H	-0.400120	-6.465097	-0.282725
H	4.213298	2.338658	0.896495
H	4.538646	1.528201	-0.656140
H	5.194582	0.860907	0.850352
H	0.882779	4.182378	0.572194
H	-0.483636	3.050996	0.528097
H	0.547982	3.266103	-0.908620

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	2.091192
S1	C8	1.837082
S2	P3	1.925532
P3	O6	1.599058
P3	O5	1.596814
O4	C16	1.441323
O4	C10	1.316147
O5	C18	1.433274
O6	C19	1.428337
O7	C10	1.202106
C8	C9	1.499037
C8	C10	1.524723
C8	H20	1.094815
C9	C12	1.389930
C9	C11	1.392864
C11	C13	1.385273
C11	H21	1.083134
C12	H22	1.082994
C12	C14	1.389034
C13	H23	1.082411
C13	C15	1.390667
C14	H24	1.082417
C14	C15	1.386063
C15	H25	1.082512
C16	H26	1.091858
C16	H27	1.091613
C16	C17	1.506374
C17	H29	1.090331
C17	H28	1.090334
C17	H30	1.090144
C18	H31	1.089938
C18	H32	1.090733
C18	H33	1.086939
C19	H35	1.088966
C19	H36	1.089843
C19	H34	1.088189

Solvation input


CPCM Dielectric	-0.02480894Eh
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	-1906.36809587	Eh
Nuclear Repulsion	2008.85519508	Eh
Electronic Energy	-3915.22329096	Eh
One Electron Energy	-6618.67724940	Eh
Two Electron Energy	2703.45395845	Eh
Potential Energy	-3807.32397996	Eh
Kinetic Energy	1900.95588408	Eh
Virial Ratio	2.00284710
Dispersion correction	-0.018902414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.62907	4.09345	0.46439
y	-3.28984	3.83790	0.54805
z	-0.08552	0.27109	0.18557
μ [Debye]			1.88582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36809587	Eh
Final Single Point Energy	-1906.38699829
CPCM Dielectric	-0.02480894	Eh
Nuclear Repulsion	2008.85519508	Eh
Dispersion correction	-0.018902414	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License