piperophos_CONF1739_octanol

Title:	piperophos_CONF1739_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366832
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1739_octanol
S	0.000952	1.162599	0.690550
S	2.103001	1.638445	-1.959575
P	1.553222	0.467620	-0.538690
O	-1.691404	0.005418	-2.210354
O	2.622770	0.115597	0.598590
O	1.116471	-0.956264	-1.096783
N	-2.914107	-0.171954	-0.314868
C	-3.328784	0.302351	1.007849
C	-3.177688	-0.827336	2.028170
C	-3.887699	-2.105080	1.601545
C	-3.433312	-2.517159	0.208703
C	-3.596107	-1.374037	-0.781981
C	-4.733339	0.894654	0.969572
C	-1.987330	0.416048	-1.093516
C	-1.247858	1.626913	-0.555522
C	3.709389	0.982531	0.975700
C	0.638117	-2.060143	-0.303143
C	3.267862	2.120144	1.871011
C	1.739265	-3.051330	0.006838
C	4.468521	2.920289	2.353492
C	2.481313	-3.551663	-1.223048
H	-2.658740	1.099531	1.320569
H	-2.110469	-1.032637	2.157528
H	-3.548859	-0.478903	2.994696
H	-3.681971	-2.900549	2.320675
H	-4.971899	-1.958132	1.607215
H	-4.005876	-3.375643	-0.149207
H	-2.383461	-2.825426	0.234933
H	-4.658150	-1.153200	-0.925178
H	-3.200151	-1.648902	-1.754963
H	-4.795060	1.698394	0.234153
H	-4.980995	1.317790	1.944146
H	-5.502290	0.160569	0.727758
H	-1.893153	2.364547	-0.078912
H	-0.747810	2.127909	-1.384793
H	4.202980	1.359739	0.076599
H	4.413812	0.333265	1.496119
H	0.167532	-1.696839	0.614445
H	-0.139144	-2.527509	-0.909626
H	2.718644	1.720134	2.726815
H	2.583517	2.778071	1.329523
H	1.256526	-3.890942	0.514792
H	2.442227	-2.625722	0.725927
H	4.153159	3.737207	3.002301
H	5.162575	2.298567	2.921983
H	5.020991	3.357531	1.519980
H	1.794793	-3.966249	-1.964498
H	3.186799	-4.338878	-0.954408
H	3.052164	-2.757773	-1.705506

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	2.098468
S1	C15	1.824228
S2	P3	1.921458
P3	O6	1.590492
P3	O5	1.600393
O4	C14	1.226180
O5	C16	1.440322
O6	C17	1.441262
N7	C14	1.345717
N7	C8	1.465095
N7	C12	1.458877
C8	C13	1.524816
C8	H22	1.087313
C8	C9	1.529731
C9	C10	1.522746
C9	H24	1.092404
C9	H23	1.094458
C10	H26	1.094128
C10	H25	1.091899
C10	C11	1.521935
C11	H28	1.094488
C11	C12	1.521409
C11	H27	1.092211
C12	H29	1.094171
C12	H30	1.085830
C13	H31	1.091168
C13	H32	1.090950
C13	H33	1.090248
C14	C15	1.517383
C15	H35	1.090291
C15	H34	1.089801
C16	H36	1.092841
C16	C18	1.513503
C16	H37	1.090227
C17	H39	1.091049
C17	C19	1.513627
C17	H38	1.093347
C18	H40	1.092725
C18	C20	1.521382
C18	H41	1.092888
C19	H43	1.091965
C19	H42	1.093619
C19	C21	1.521048
C20	H46	1.091396
C20	H44	1.089845
C20	H45	1.091527
C21	H49	1.090366
C21	H48	1.090681
C21	H47	1.092218

Solvation input


CPCM Dielectric	-0.03470213Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78672778	Eh
Nuclear Repulsion	2450.04401226	Eh
Electronic Energy	-4418.83074004	Eh
One Electron Energy	-7579.89082285	Eh
Two Electron Energy	3161.06008281	Eh
Potential Energy	-3931.54764089	Eh
Kinetic Energy	1962.76091311	Eh
Virial Ratio	2.00307007
Dispersion correction	-0.027652977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21490	7.71943	-1.49547
y	-12.60320	11.87118	-0.73202
z	18.07129	-14.53236	3.53893
μ [Debye]			9.94110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78672778	Eh
Final Single Point Energy	-1968.81438075
CPCM Dielectric	-0.03470213	Eh
Nuclear Repulsion	2450.04401226	Eh
Dispersion correction	-0.027652977	Eh

Report data

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