Phenthoate_CONF14_octanol

Title:	Phenthoate_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381563
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_CONF14_octanol
S	0.523907	1.286755	-0.384690
S	2.211140	-1.542620	-1.263653
P	2.326794	0.215403	-0.497514
O	-1.074601	-2.191639	0.464601
O	2.984825	0.196300	0.951607
O	3.258257	1.285001	-1.243502
O	0.149003	-0.819757	1.743871
C	-0.696870	-0.066745	-0.392205
C	-2.070878	0.544634	-0.245822
C	-0.464145	-1.057160	0.736539
C	-2.407149	1.279915	0.889148
C	-3.018611	0.356149	-1.245100
C	-3.676543	1.822634	1.015840
C	-4.289921	0.898348	-1.114707
C	-4.620508	1.633312	0.014742
C	-1.049689	-3.239459	1.452841
C	-2.089445	-3.023747	2.526202
C	2.978734	1.329275	1.827385
C	3.120074	1.518761	-2.647165
H	-0.627739	-0.587204	-1.347968
H	-1.681065	1.434261	1.678491
H	-2.762550	-0.215652	-2.128629
H	-3.928640	2.395022	1.899157
H	-5.021011	0.746252	-1.898130
H	-5.610806	2.058396	0.115809
H	-1.259122	-4.146566	0.888716
H	-0.047219	-3.330572	1.873265
H	-3.088381	-2.931077	2.099159
H	-2.092094	-3.886095	3.194090
H	-1.885752	-2.139679	3.129751
H	1.969326	1.544573	2.176748
H	3.397001	2.215413	1.349290
H	3.600264	1.062261	2.678525
H	2.146489	1.950859	-2.884166
H	3.251984	0.596393	-3.214043
H	3.899009	2.224042	-2.925988

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	C8	1.822722
S1	P3	2.100220
S2	P3	1.921195
P3	O5	1.591641
P3	O6	1.602548
O4	C16	1.440544
O4	C10	1.316681
O5	C18	1.432011
O6	C19	1.429688
O7	C10	1.202925
C8	C10	1.519587
C8	H20	1.090477
C8	C9	1.510996
C9	C11	1.393511
C9	C12	1.390065
C11	C13	1.386346
C11	H21	1.083551
C12	H22	1.083119
C12	C14	1.388240
C13	H23	1.082326
C13	C15	1.388924
C14	C15	1.387485
C14	H24	1.082302
C15	H25	1.082405
C16	C17	1.509877
C16	H26	1.088551
C16	H27	1.090873
C17	H30	1.089651
C17	H28	1.090333
C17	H29	1.090745
C18	H33	1.087214
C18	H32	1.090304
C18	H31	1.089639
C19	H34	1.091213
C19	H36	1.087154
C19	H35	1.090648

Solvation input


CPCM Dielectric	-0.02553935Eh
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	-1906.37099663	Eh
Nuclear Repulsion	2016.48726857	Eh
Electronic Energy	-3922.85826520	Eh
One Electron Energy	-6634.47504558	Eh
Two Electron Energy	2711.61678038	Eh
Potential Energy	-3807.32843852	Eh
Kinetic Energy	1900.95744189	Eh
Virial Ratio	2.00284780
Dispersion correction	-0.017767338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.94103	10.53931	-1.40172
y	-1.01104	2.01165	1.00061
z	6.65098	-6.78486	-0.13388
μ [Debye]			4.39074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37099663	Eh
Final Single Point Energy	-1906.38876397
CPCM Dielectric	-0.02553935	Eh
Nuclear Repulsion	2016.48726857	Eh
Dispersion correction	-0.017767338	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License