piperophos_CONF1477_water

Title:	piperophos_CONF1477_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366758
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_CONF1477_water
S	-0.010435	-1.750775	-0.730700
S	2.219644	0.165269	-2.499783
P	1.518234	-0.330959	-0.781261
O	-1.472410	1.419806	-1.908689
O	0.859662	0.852153	0.076534
O	2.624075	-1.025051	0.136384
N	-2.473815	0.454520	-0.126164
C	-2.887182	-0.711750	0.661213
C	-4.411980	-0.712153	0.798885
C	-4.952575	0.601585	1.349556
C	-4.440479	1.774778	0.525093
C	-2.925068	1.737158	0.404649
C	-2.175918	-0.758589	2.008813
C	-1.749521	0.414777	-1.253444
C	-1.254724	-0.924597	-1.776357
C	1.298547	2.221478	-0.012219
C	2.428188	-1.344638	1.537258
C	2.624344	2.448369	0.681223
C	2.373704	-2.839439	1.751814
C	2.982713	3.926562	0.680601
C	3.606060	-3.581524	1.260101
H	-2.616336	-1.612957	0.116697
H	-4.850896	-0.901804	-0.184669
H	-4.702689	-1.548453	1.438218
H	-6.044015	0.582362	1.346684
H	-4.649704	0.727350	2.392899
H	-4.732166	2.723779	0.979220
H	-4.883160	1.751119	-0.474775
H	-2.469118	1.893059	1.386365
H	-2.568620	2.536114	-0.237569
H	-1.093998	-0.722008	1.880926
H	-2.420199	-1.692851	2.515132
H	-2.464332	0.056859	2.671382
H	-0.822877	-0.762023	-2.762379
H	-2.060453	-1.651379	-1.891697
H	0.503857	2.796200	0.464371
H	1.349553	2.519721	-1.062063
H	3.281107	-0.910445	2.059656
H	1.526568	-0.865994	1.923831
H	3.411129	1.881337	0.176592
H	2.568330	2.077301	1.707559
H	1.471892	-3.253389	1.293226
H	2.257362	-2.986710	2.828599
H	3.062920	4.317563	-0.335159
H	2.231302	4.518059	1.205918
H	3.939334	4.095051	1.174579
H	3.713827	-3.520892	0.176963
H	3.548254	-4.638192	1.521575
H	4.516192	-3.180782	1.710150

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	2.086927
S1	C15	1.823245
S2	P3	1.921337
P3	O6	1.595845
P3	O5	1.602898
O4	C14	1.231349
O5	C16	1.440676
O6	C17	1.450157
N7	C14	1.340500
N7	C12	1.459641
N7	C8	1.466636
C8	C9	1.531001
C8	H22	1.087212
C8	C13	1.524505
C9	H24	1.092088
C9	H23	1.093615
C9	C10	1.523611
C10	C11	1.522617
C10	H25	1.091613
C10	H26	1.093669
C11	H27	1.091749
C11	H28	1.093738
C11	C12	1.520655
C12	H30	1.085279
C12	H29	1.093600
C13	H32	1.090357
C13	H31	1.090066
C13	H33	1.089558
C14	C15	1.520587
C15	H35	1.091199
C15	H34	1.088651
C16	H36	1.090402
C16	H37	1.092576
C16	C18	1.513301
C17	C19	1.511103
C17	H38	1.090364
C17	H39	1.091539
C18	C20	1.521014
C18	H41	1.092792
C18	H40	1.093256
C19	H43	1.093019
C19	H42	1.093125
C19	C21	1.520254
C20	H46	1.089737
C20	H45	1.091075
C20	H44	1.091368
C21	H48	1.090072
C21	H47	1.090173
C21	H49	1.091549

Solvation input


CPCM Dielectric	-0.04191676Eh
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	-1968.77410625	Eh
Nuclear Repulsion	2474.85765798	Eh
Electronic Energy	-4443.63176423	Eh
One Electron Energy	-7629.62841023	Eh
Two Electron Energy	3185.99664600	Eh
Potential Energy	-3931.55174280	Eh
Kinetic Energy	1962.77763655	Eh
Virial Ratio	2.00305509
Dispersion correction	-0.028433172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29977	7.38738	-1.91240
y	4.57717	-5.47349	-0.89632
z	25.38054	-21.62228	3.75825
μ [Debye]			10.95780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77410625	Eh
Final Single Point Energy	-1968.80253942
CPCM Dielectric	-0.04191676	Eh
Nuclear Repulsion	2474.85765798	Eh
Dispersion correction	-0.028433172	Eh

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