piperophos_CONF1333_water

Title:	piperophos_CONF1333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366766
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_CONF1333_water
S	-0.047472	1.655375	-0.949316
S	2.352092	0.061827	-2.550887
P	1.415345	0.180767	-0.873870
O	-0.645140	-0.078523	2.280738
O	2.296180	0.483005	0.431209
O	0.569427	-1.100893	-0.434423
N	-2.274840	-0.233906	0.721982
C	-3.085955	0.317502	-0.367410
C	-4.551078	0.362732	0.076899
C	-5.056016	-0.986113	0.573929
C	-4.138187	-1.530847	1.660070
C	-2.693544	-1.551677	1.186598
C	-2.892884	-0.453855	-1.668341
C	-1.230845	0.376346	1.298163
C	-0.734943	1.700309	0.743536
C	3.621736	1.052234	0.356949
C	1.032277	-2.452088	-0.653593
C	3.622937	2.533512	0.051298
C	2.094303	-2.888729	0.329279
C	2.941666	3.392412	1.103942
C	1.659304	-2.821711	1.784653
H	-2.773506	1.344137	-0.544441
H	-4.650638	1.104129	0.874843
H	-5.157295	0.718497	-0.758924
H	-6.074902	-0.883354	0.951988
H	-5.104269	-1.698634	-0.254348
H	-4.430094	-2.544157	1.942183
H	-4.215207	-0.914281	2.560158
H	-2.581558	-2.264996	0.364837
H	-2.030557	-1.881096	1.980533
H	-3.270189	-1.474911	-1.619221
H	-1.841091	-0.496332	-1.947343
H	-3.428965	0.053614	-2.470775
H	0.022491	2.080009	1.424758
H	-1.527134	2.449585	0.694630
H	4.203433	0.504005	-0.385853
H	4.059124	0.858934	1.336316
H	0.136229	-3.063299	-0.549564
H	1.387575	-2.544559	-1.681710
H	3.185176	2.711925	-0.934347
H	4.673600	2.823457	-0.031906
H	3.013260	-2.317293	0.173994
H	2.337379	-3.921209	0.065682
H	1.877337	3.174681	1.189004
H	3.390374	3.243311	2.087309
H	3.033552	4.449884	0.856787
H	2.413201	-3.269199	2.431591
H	0.725883	-3.364623	1.943300
H	1.510966	-1.798073	2.124202

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	1.827672
S1	P3	2.078460
S2	P3	1.924585
P3	O5	1.603262
P3	O6	1.597292
O4	C14	1.231020
O5	C16	1.444519
O6	C17	1.444989
N7	C14	1.339521
N7	C8	1.465856
N7	C12	1.458664
C8	C9	1.531679
C8	H22	1.087632
C8	C13	1.524693
C9	H23	1.093753
C9	H24	1.092093
C9	C10	1.523609
C10	H25	1.091612
C10	H26	1.093644
C10	C11	1.522776
C11	C12	1.520396
C11	H28	1.093729
C11	H27	1.091602
C12	H30	1.085542
C12	H29	1.093918
C13	H32	1.088997
C13	H31	1.089645
C13	H33	1.090325
C14	C15	1.518686
C15	H34	1.087171
C15	H35	1.091500
C16	C18	1.512484
C16	H36	1.091183
C16	H37	1.089877
C17	H39	1.091701
C17	H38	1.089634
C17	C19	1.511487
C18	H41	1.093107
C18	H40	1.093143
C18	C20	1.519835
C19	H42	1.093222
C19	C21	1.520470
C19	H43	1.092970
C20	H46	1.089851
C20	H44	1.089697
C20	H45	1.091137
C21	H47	1.089557
C21	H49	1.088638
C21	H48	1.091420

Solvation input


CPCM Dielectric	-0.03736718Eh
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	-1968.77295354	Eh
Nuclear Repulsion	2512.33095844	Eh
Electronic Energy	-4481.10391197	Eh
One Electron Energy	-7705.18376803	Eh
Two Electron Energy	3224.07985606	Eh
Potential Energy	-3931.56857688	Eh
Kinetic Energy	1962.79562335	Eh
Virial Ratio	2.00304531
Dispersion correction	-0.030415930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.53461	10.08257	-1.45205
y	-6.98951	6.91636	-0.07314
z	12.23005	-12.13871	0.09135
μ [Debye]			3.70278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77295354	Eh
Final Single Point Energy	-1968.80336947
CPCM Dielectric	-0.03736718	Eh
Nuclear Repulsion	2512.33095844	Eh
Dispersion correction	-0.030415930	Eh

Report data

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