piperophos_CONF598_water

Title:	piperophos_CONF598_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366690
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_CONF598_water
S	-0.006845	1.579034	0.478190
S	2.173398	0.805105	-2.030072
P	1.423669	0.292189	-0.332651
O	-1.580664	-0.114460	-2.325978
O	2.421051	0.217600	0.916849
O	0.706718	-1.131533	-0.248860
N	-2.773750	-0.079655	-0.404727
C	-3.209667	0.561517	0.840441
C	-2.922342	-0.361869	2.025544
C	-3.503557	-1.756888	1.834833
C	-3.030037	-2.343370	0.512063
C	-3.340548	-1.404024	-0.643801
C	-4.671208	0.986781	0.760381
C	-1.875295	0.428937	-1.260971
C	-1.175609	1.731116	-0.912608
C	3.648313	0.971065	0.996095
C	0.799502	-2.176693	-1.239833
C	3.424124	2.396264	1.448568
C	1.835487	-3.217192	-0.879074
C	2.791646	2.512620	2.826595
C	3.277477	-2.737837	-0.936618
H	-2.627882	1.467237	0.987906
H	-1.838301	-0.435749	2.152089
H	-3.314547	0.103672	2.932402
H	-3.206622	-2.398959	2.666182
H	-4.596833	-1.719323	1.849102
H	-3.508174	-3.305499	0.317758
H	-1.951210	-2.525369	0.549539
H	-4.422520	-1.313843	-0.772756
H	-2.948252	-1.798230	-1.575928
H	-4.833986	1.658626	-0.083257
H	-4.942715	1.523961	1.669713
H	-5.357808	0.146290	0.660172
H	-1.867321	2.525467	-0.628663
H	-0.631612	2.074775	-1.791298
H	4.155410	0.941406	0.030069
H	4.261957	0.427859	1.714122
H	-0.192963	-2.624885	-1.272374
H	1.007132	-1.740752	-2.219148
H	2.829720	2.934015	0.704818
H	4.405846	2.876056	1.452329
H	1.696277	-4.034561	-1.591567
H	1.610443	-3.633294	0.106045
H	3.406951	2.023520	3.584516
H	2.681663	3.558133	3.115768
H	1.799170	2.061376	2.866519
H	3.500978	-2.000162	-0.166227
H	3.511137	-2.291848	-1.904218
H	3.961438	-3.572663	-0.783367

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	2.088014
S1	C15	1.823035
S2	P3	1.925205
P3	O6	1.596253
P3	O5	1.600495
O4	C14	1.231393
O5	C16	1.442276
O6	C17	1.443259
N7	C14	1.341283
N7	C8	1.466823
N7	C12	1.460264
C8	H22	1.086530
C8	C13	1.524258
C8	C9	1.529597
C9	H23	1.093900
C9	C10	1.523240
C9	H24	1.092220
C10	H25	1.091589
C10	H26	1.094014
C10	C11	1.522466
C11	H28	1.094713
C11	C12	1.521450
C11	H27	1.091816
C12	H29	1.093355
C12	H30	1.085429
C13	H33	1.089902
C13	H32	1.090488
C13	H31	1.090687
C14	C15	1.518745
C15	H34	1.090910
C15	H35	1.089096
C16	H37	1.089585
C16	C18	1.512013
C16	H36	1.091436
C17	H38	1.089459
C17	C19	1.511969
C17	H39	1.091885
C18	C20	1.520699
C18	H41	1.092700
C18	H40	1.093461
C19	C21	1.520667
C19	H42	1.093214
C19	H43	1.092815
C20	H44	1.091908
C20	H45	1.090328
C20	H46	1.090974
C21	H49	1.090056
C21	H48	1.090758
C21	H47	1.089780

Solvation input


CPCM Dielectric	-0.03568235Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77417958	Eh
Nuclear Repulsion	2499.51827030	Eh
Electronic Energy	-4468.29244988	Eh
One Electron Energy	-7679.62266181	Eh
Two Electron Energy	3211.33021193	Eh
Potential Energy	-3931.55410731	Eh
Kinetic Energy	1962.77992772	Eh
Virial Ratio	2.00305396
Dispersion correction	-0.029255269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02865	6.87117	-1.15748
y	-9.27440	9.14834	-0.12605
z	14.92117	-12.50407	2.41710
μ [Debye]			6.81942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77417958	Eh
Final Single Point Energy	-1968.80343485
CPCM Dielectric	-0.03568235	Eh
Nuclear Repulsion	2499.5182703	Eh
Dispersion correction	-0.029255269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License