piperophos_CONF439_octanol

Title:	piperophos_CONF439_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366811
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_CONF439_octanol
S	0.050056	-1.672118	0.037752
S	2.135720	-0.292584	-2.304188
P	1.512509	-0.279273	-0.482153
O	-1.562686	0.842710	-2.118496
O	0.845751	1.076067	0.038044
O	2.598101	-0.584156	0.655279
N	-2.521662	0.465489	-0.107000
C	-2.917562	-0.410628	0.997812
C	-4.446543	-0.451076	1.084005
C	-5.067081	0.938181	1.166312
C	-4.567938	1.812618	0.023513
C	-3.047393	1.822966	-0.028126
C	-2.260385	0.007246	2.308517
C	-1.791200	0.095469	-1.172950
C	-1.213152	-1.311314	-1.226346
C	1.172834	2.370037	-0.507460
C	3.785027	-1.367736	0.420443
C	2.518785	2.878723	-0.041062
C	3.511111	-2.855243	0.409643
C	2.650689	3.003628	1.468080
C	2.947499	-3.390405	1.716323
H	-2.583592	-1.421255	0.775361
H	-4.829383	-0.966437	0.197684
H	-4.734617	-1.055794	1.947071
H	-6.156044	0.859242	1.139174
H	-4.817618	1.407666	2.122438
H	-4.925903	2.838445	0.136570
H	-4.958446	1.442636	-0.929599
H	-2.644754	2.306788	0.866703
H	-2.690290	2.391984	-0.881262
H	-2.625476	0.963214	2.684046
H	-1.179192	0.081910	2.193929
H	-2.463591	-0.742120	3.074566
H	-0.770890	-1.453174	-2.211115
H	-1.975342	-2.082680	-1.101642
H	0.366695	3.020319	-0.166259
H	1.128919	2.324425	-1.597397
H	4.248980	-1.048972	-0.515171
H	4.457755	-1.102541	1.236736
H	2.652844	3.860402	-0.504071
H	3.315933	2.247233	-0.444050
H	4.466175	-3.342762	0.194974
H	2.852195	-3.106784	-0.426187
H	2.588862	2.036710	1.967929
H	3.610890	3.444918	1.736039
H	1.869267	3.642725	1.883489
H	2.786225	-4.467163	1.656850
H	1.990014	-2.935195	1.972191
H	3.631460	-3.206261	2.546970

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	2.085447
S1	C15	1.823134
S2	P3	1.925716
P3	O5	1.597535
P3	O6	1.601629
O4	C14	1.226640
O5	C16	1.441845
O6	C17	1.441506
N7	C12	1.457861
N7	C8	1.464557
N7	C14	1.344150
C8	C9	1.531943
C8	C13	1.524614
C8	H22	1.087376
C9	H24	1.092499
C9	H23	1.094408
C9	C10	1.523771
C10	H26	1.093995
C10	H25	1.092158
C10	C11	1.523080
C11	H27	1.092356
C11	C12	1.521457
C11	H28	1.094443
C12	H30	1.085884
C12	H29	1.094039
C13	H33	1.090721
C13	H32	1.089809
C13	H31	1.090040
C14	C15	1.521851
C15	H34	1.088802
C15	H35	1.091554
C16	C18	1.512572
C16	H36	1.090479
C16	H37	1.091775
C17	H38	1.091896
C17	C19	1.512555
C17	H39	1.090516
C18	C20	1.520036
C18	H40	1.093637
C18	H41	1.093903
C19	H43	1.093643
C19	H42	1.093574
C19	C21	1.520352
C20	H44	1.090230
C20	H45	1.090195
C20	H46	1.091618
C21	H49	1.091644
C21	H48	1.090625
C21	H47	1.090392

Solvation input


CPCM Dielectric	-0.02908344Eh
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	-1968.78686097	Eh
Nuclear Repulsion	2483.31703388	Eh
Electronic Energy	-4452.10389485	Eh
One Electron Energy	-7646.99137498	Eh
Two Electron Energy	3194.88748013	Eh
Potential Energy	-3931.56473722	Eh
Kinetic Energy	1962.77787625	Eh
Virial Ratio	2.00306147
Dispersion correction	-0.028496722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29359	7.43879	-0.85479
y	5.90174	-6.28231	-0.38057
z	19.73215	-17.37050	2.36166
μ [Debye]			6.45683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78686097	Eh
Final Single Point Energy	-1968.81535769
CPCM Dielectric	-0.02908344	Eh
Nuclear Repulsion	2483.31703388	Eh
Dispersion correction	-0.028496722	Eh

Report data

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