edifenphos_CONF113_octanol

Title:	edifenphos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398349
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF113_octanol
S	-1.420594	1.753112	-0.693686
S	0.365270	-0.887930	-1.372536
P	-0.894368	-0.108824	0.098061
O	-2.243269	-0.944385	-0.078331
O	-0.312858	-0.080725	1.461361
C	0.092526	2.611302	-0.314271
C	0.992937	-2.257540	-0.424610
C	-3.131492	-1.187034	1.039715
C	1.064508	2.753642	-1.297732
C	2.180915	-2.109425	0.281215
C	0.283257	3.147808	0.954039
C	0.303770	-3.464783	-0.410093
C	-3.863550	0.052934	1.488228
C	2.239321	3.430934	-1.004363
C	2.681370	-3.180504	1.006615
C	1.461402	3.822171	1.238207
C	0.809256	-4.528660	0.323633
C	2.439786	3.961089	0.262732
C	1.994829	-4.387043	1.032046
H	-3.829953	-1.936518	0.670680
H	-2.566845	-1.632071	1.859719
H	0.908517	2.336876	-2.284166
H	2.711017	-1.166462	0.263586
H	-0.479779	3.042286	1.713735
H	-0.617196	-3.575078	-0.967426
H	-4.413256	0.516496	0.668833
H	-4.585665	-0.227686	2.256381
H	-3.194144	0.793874	1.926462
H	2.999111	3.539646	-1.767364
H	3.606464	-3.068830	1.557025
H	1.615771	4.236753	2.225818
H	0.274202	-5.469132	0.340598
H	3.358640	4.486168	0.490047
H	2.386173	-5.219216	1.602858

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	2.090594
S1	C6	1.780443
S2	C7	1.779989
S2	P3	2.087187
P3	O5	1.482407
P3	O4	1.596499
O4	C8	1.448394
C6	C11	1.390262
C6	C9	1.390038
C7	C10	1.389755
C7	C12	1.390179
C8	H20	1.088926
C8	H21	1.090546
C8	C13	1.508176
C9	H22	1.082164
C9	C14	1.387435
C10	C15	1.387037
C10	H23	1.081896
C11	H24	1.081895
C11	C16	1.386918
C12	H25	1.082111
C12	C17	1.387697
C13	H28	1.090479
C13	H26	1.090172
C13	H27	1.090989
C14	C18	1.388085
C14	H29	1.082252
C15	H30	1.082230
C15	C19	1.388424
C16	C18	1.388555
C16	H31	1.082166
C17	C19	1.388340
C17	H32	1.082154
C18	H33	1.082438
C19	H34	1.082353

Solvation input


CPCM Dielectric	-0.02526224Eh
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	-1830.90612031	Eh
Nuclear Repulsion	1873.01783572	Eh
Electronic Energy	-3703.92395603	Eh
One Electron Energy	-6241.98698331	Eh
Two Electron Energy	2538.06302728	Eh
Potential Energy	-3656.64369786	Eh
Kinetic Energy	1825.73757754	Eh
Virial Ratio	2.00283093
Dispersion correction	-0.016617134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36357	1.38053	0.01696
y	-2.59449	2.17240	-0.42209
z	9.06151	-8.90022	0.16129
μ [Debye]			1.14934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90612031	Eh
Final Single Point Energy	-1830.92273745
CPCM Dielectric	-0.02526224	Eh
Nuclear Repulsion	1873.01783572	Eh
Dispersion correction	-0.016617134	Eh

Report data

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