piperophos_CONF1201_water

Title:	piperophos_CONF1201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366779
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_CONF1201_water
S	-0.345905	1.533732	0.868349
S	1.967470	1.454939	-1.633814
P	1.251338	0.578296	-0.076980
O	-1.605940	0.281195	-2.281001
O	2.213153	0.423247	1.191735
O	0.755238	-0.928462	-0.251005
N	-2.878175	-0.155557	-0.463848
C	-3.435279	0.196622	0.847449
C	-3.125240	-0.914094	1.852271
C	-3.559108	-2.288919	1.361685
C	-2.961309	-2.566031	-0.010413
C	-3.305505	-1.450656	-0.984700
C	-4.922447	0.516330	0.750579
C	-2.004772	0.588834	-1.157809
C	-1.460396	1.861108	-0.534605
C	2.888234	1.557340	1.780838
C	0.947395	-1.741227	-1.429299
C	4.359379	1.255119	1.943285
C	2.010564	-2.792167	-1.208376
C	5.118410	1.144914	0.630742
C	3.407160	-2.237700	-0.976404
H	-2.946444	1.099062	1.204149
H	-2.047252	-0.920083	2.037375
H	-3.607426	-0.669375	2.801027
H	-3.247905	-3.052977	2.076392
H	-4.650114	-2.345463	1.303866
H	-3.331120	-3.510266	-0.414913
H	-1.873099	-2.656315	0.066223
H	-4.384367	-1.428407	-1.160704
H	-2.835090	-1.620932	-1.947864
H	-5.289369	0.829119	1.728346
H	-5.524885	-0.333543	0.430516
H	-5.096901	1.336312	0.053274
H	-2.240317	2.519104	-0.149744
H	-0.912858	2.413217	-1.296664
H	2.418588	1.741033	2.747681
H	2.750715	2.448846	1.163259
H	-0.018125	-2.206318	-1.625665
H	1.198430	-1.105607	-2.280537
H	4.481907	0.346060	2.537271
H	4.776546	2.068255	2.542494
H	2.006162	-3.415584	-2.106398
H	1.718433	-3.445580	-0.382858
H	6.177912	0.965298	0.813490
H	4.749752	0.327503	0.010953
H	5.033813	2.063749	0.049367
H	3.701537	-1.552291	-1.772576
H	4.139970	-3.044036	-0.947880
H	3.483465	-1.704900	-0.029016

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	2.087508
S1	C15	1.821413
S2	P3	1.924858
P3	O5	1.599614
P3	O6	1.595844
O4	C14	1.230963
O5	C16	1.445318
O6	C17	1.444260
N7	C14	1.341094
N7	C8	1.467615
N7	C12	1.459856
C8	C13	1.524226
C8	H22	1.086551
C8	C9	1.529536
C9	H23	1.093781
C9	H24	1.092030
C9	C10	1.522846
C10	H26	1.093999
C10	H25	1.091530
C10	C11	1.522106
C11	H28	1.094635
C11	C12	1.520450
C11	H27	1.091769
C12	H29	1.093351
C12	H30	1.085343
C13	H32	1.089796
C13	H33	1.090431
C13	H31	1.090182
C14	C15	1.517699
C15	H34	1.090575
C15	H35	1.088741
C16	H37	1.093205
C16	C18	1.510627
C16	H36	1.090457
C17	H39	1.091621
C17	H38	1.089540
C17	C19	1.511162
C18	H40	1.092804
C18	H41	1.092827
C18	C20	1.520211
C19	C21	1.520436
C19	H42	1.093212
C19	H43	1.092597
C20	H46	1.090601
C20	H44	1.090047
C20	H45	1.090049
C21	H49	1.089606
C21	H48	1.089955
C21	H47	1.091024

Solvation input


CPCM Dielectric	-0.03613861Eh
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	-1968.77449998	Eh
Nuclear Repulsion	2486.51923756	Eh
Electronic Energy	-4455.29373753	Eh
One Electron Energy	-7653.62227842	Eh
Two Electron Energy	3198.32854088	Eh
Potential Energy	-3931.56526404	Eh
Kinetic Energy	1962.79076406	Eh
Virial Ratio	2.00304859
Dispersion correction	-0.029297350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31995	0.85171	-1.46824
y	-15.29464	14.73465	-0.55999
z	7.98746	-5.56231	2.42516
μ [Debye]			7.34518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77449998	Eh
Final Single Point Energy	-1968.80379733
CPCM Dielectric	-0.03613861	Eh
Nuclear Repulsion	2486.51923756	Eh
Dispersion correction	-0.029297350	Eh

Report data

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