piperophos_CONF1250_octanol

Title:	piperophos_CONF1250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366866
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_CONF1250_octanol
S	-0.096141	-1.704591	0.110718
S	2.347957	-0.488608	-1.960683
P	1.571010	-0.495246	-0.199665
O	-1.241379	1.037046	-2.043144
O	1.036555	0.902842	0.359112
O	2.509839	-1.001433	0.993073
N	-2.516656	0.594781	-0.230346
C	-3.079446	-0.314772	0.770428
C	-4.607371	-0.294404	0.671353
C	-5.183301	1.114218	0.749201
C	-4.515692	2.017238	-0.279414
C	-3.001070	1.967960	-0.146927
C	-2.570388	0.012515	2.169699
C	-1.653530	0.246941	-1.200471
C	-1.161984	-1.190668	-1.275669
C	1.818020	2.112530	0.268445
C	3.594097	-1.930906	0.817695
C	0.883833	3.285840	0.080835
C	3.121786	-3.360442	0.662418
C	1.657692	4.595267	0.052685
C	4.307132	-4.312452	0.615601
H	-2.759911	-1.327765	0.537864
H	-4.898717	-0.752042	-0.279006
H	-5.018777	-0.926030	1.462209
H	-6.262592	1.082646	0.585959
H	-5.036893	1.528627	1.750934
H	-4.847100	3.051245	-0.161250
H	-4.797484	1.706182	-1.289996
H	-2.694433	2.396602	0.811779
H	-2.527681	2.560972	-0.923293
H	-2.894222	-0.760990	2.867282
H	-2.938894	0.965977	2.548073
H	-1.480858	0.042811	2.188013
H	-0.605296	-1.308506	-2.204287
H	-1.979435	-1.913422	-1.295794
H	2.520768	2.045869	-0.566605
H	2.395627	2.210536	1.190389
H	4.202140	-1.625807	-0.037524
H	4.201295	-1.820699	1.716626
H	0.151299	3.304858	0.892127
H	0.329039	3.159397	-0.851418
H	2.534712	-3.462589	-0.254017
H	2.464931	-3.622678	1.495475
H	2.388281	4.612281	-0.758006
H	0.985010	5.439903	-0.095597
H	2.195376	4.764208	0.987327
H	4.899064	-4.261067	1.531171
H	4.969982	-4.086085	-0.221419
H	3.971920	-5.343004	0.498818

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	2.082846
S1	C15	1.822692
S2	P3	1.924805
P3	O6	1.600078
P3	O5	1.597662
O4	C14	1.226471
O5	C16	1.443001
O6	C17	1.438851
N7	C12	1.458505
N7	C14	1.344292
N7	C8	1.464776
C8	C9	1.531269
C8	C13	1.524538
C8	H22	1.087356
C9	H24	1.092547
C9	H23	1.094302
C9	C10	1.523802
C10	H26	1.093910
C10	H25	1.092023
C10	C11	1.522891
C11	C12	1.521204
C11	H27	1.092229
C11	H28	1.094275
C12	H29	1.094019
C12	H30	1.085589
C13	H31	1.090780
C13	H33	1.090105
C13	H32	1.089979
C14	C15	1.521181
C15	H34	1.089091
C15	H35	1.091332
C16	C18	1.511476
C16	H37	1.092344
C16	H36	1.093438
C17	C19	1.513526
C17	H39	1.090372
C17	H38	1.092795
C18	H40	1.093235
C18	C20	1.521266
C18	H41	1.092190
C19	H43	1.092799
C19	H42	1.093134
C19	C21	1.521039
C20	H44	1.091453
C20	H45	1.089908
C20	H46	1.091421
C21	H48	1.091428
C21	H49	1.089974
C21	H47	1.091463

Solvation input


CPCM Dielectric	-0.03031436Eh
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	-1968.78771135	Eh
Nuclear Repulsion	2438.46974991	Eh
Electronic Energy	-4407.25746127	Eh
One Electron Energy	-7557.41172451	Eh
Two Electron Energy	3150.15426324	Eh
Potential Energy	-3931.56509970	Eh
Kinetic Energy	1962.77738835	Eh
Virial Ratio	2.00306215
Dispersion correction	-0.026884680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.40215	9.20620	-1.19595
y	8.22446	-8.76313	-0.53867
z	13.03471	-10.69736	2.33736
μ [Debye]			6.81264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78771135	Eh
Final Single Point Energy	-1968.81459603
CPCM Dielectric	-0.03031436	Eh
Nuclear Repulsion	2438.46974991	Eh
Dispersion correction	-0.026884680	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License