piperophos_CONF1299_water

Title:	piperophos_CONF1299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366769
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_CONF1299_water
S	-0.256312	-1.748010	-0.173360
S	2.213823	-0.940669	-2.139367
P	1.292595	-0.406834	-0.534527
O	-0.652065	0.892300	2.322647
O	0.538454	1.000388	-0.535717
O	2.171110	-0.309711	0.799470
N	-2.480963	0.468344	1.061412
C	-3.364237	-0.442450	0.325188
C	-3.546328	0.061266	-1.106973
C	-4.002370	1.512990	-1.162907
C	-3.051464	2.387597	-0.358804
C	-2.903111	1.865978	1.062344
C	-4.685075	-0.643580	1.057543
C	-1.331423	0.114231	1.653367
C	-0.830633	-1.311252	1.507031
C	1.156123	2.259619	-0.182071
C	3.383271	-1.063008	0.993488
C	2.207908	2.711162	-1.169219
C	3.127883	-2.525427	1.284110
C	1.698776	2.865734	-2.591787
C	4.441449	-3.247164	1.543381
H	-2.887473	-1.416709	0.266016
H	-2.591254	-0.037462	-1.631434
H	-4.257590	-0.591369	-1.617396
H	-4.046000	1.848289	-2.200950
H	-5.016701	1.610309	-0.764222
H	-3.408963	3.418387	-0.317420
H	-2.068861	2.409202	-0.839802
H	-3.854673	1.953746	1.593728
H	-2.178859	2.456434	1.614913
H	-5.277317	0.267533	1.134696
H	-4.515164	-1.022481	2.065578
H	-5.285981	-1.380323	0.524224
H	-1.594227	-2.054350	1.743518
H	-0.012978	-1.458812	2.208647
H	1.567599	2.193371	0.825098
H	0.324660	2.963844	-0.156288
H	4.023013	-0.946993	0.115868
H	3.877472	-0.581065	1.836792
H	3.063372	2.031643	-1.143441
H	2.574984	3.672394	-0.799857
H	2.616894	-2.990478	0.437880
H	2.468111	-2.619673	2.149904
H	1.394898	1.910450	-3.019103
H	0.844276	3.542622	-2.635267
H	2.475844	3.275786	-3.235876
H	4.970976	-2.819555	2.395823
H	5.103565	-3.189203	0.678410
H	4.270537	-4.301526	1.756654

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	C15	1.828747
S1	P3	2.080458
S2	P3	1.925916
P3	O6	1.600240
P3	O5	1.596560
O4	C14	1.230794
O5	C16	1.446459
O6	C17	1.440289
N7	C12	1.459997
N7	C14	1.340615
N7	C8	1.466883
C8	H22	1.086272
C8	C9	1.529043
C8	C13	1.523617
C9	H24	1.091951
C9	H23	1.094063
C9	C10	1.522697
C10	C11	1.521756
C10	H25	1.091724
C10	H26	1.094207
C11	H27	1.091809
C11	H28	1.094228
C11	C12	1.521104
C12	H29	1.093409
C12	H30	1.085593
C13	H31	1.089417
C13	H33	1.090095
C13	H32	1.090216
C14	C15	1.517961
C15	H35	1.087474
C15	H34	1.091420
C16	H36	1.089996
C16	H37	1.089921
C16	C18	1.511491
C17	C19	1.512730
C17	H38	1.092221
C17	H39	1.089801
C18	H40	1.092808
C18	C20	1.518818
C18	H41	1.093225
C19	H43	1.092603
C19	C21	1.521046
C19	H42	1.092468
C20	H46	1.089416
C20	H45	1.090980
C20	H44	1.089729
C21	H49	1.089209
C21	H47	1.090828
C21	H48	1.090840

Solvation input


CPCM Dielectric	-0.03589246Eh
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	-1968.77430991	Eh
Nuclear Repulsion	2494.19919743	Eh
Electronic Energy	-4462.97350735	Eh
One Electron Energy	-7668.77373856	Eh
Two Electron Energy	3205.80023122	Eh
Potential Energy	-3931.55782290	Eh
Kinetic Energy	1962.78351298	Eh
Virial Ratio	2.00305219
Dispersion correction	-0.029355985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22822	6.74650	-1.48171
y	8.40257	-8.38630	0.01627
z	3.18667	-2.27804	0.90863
μ [Debye]			4.41816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77430991	Eh
Final Single Point Energy	-1968.8036659
CPCM Dielectric	-0.03589246	Eh
Nuclear Repulsion	2494.19919743	Eh
Dispersion correction	-0.029355985	Eh

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