piperophos_CONF1784_water

Title:	piperophos_CONF1784_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366707
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_CONF1784_water
S	0.197777	-1.455401	0.007281
S	2.186524	-0.776304	-2.677345
P	1.838189	-0.441118	-0.818237
O	-1.221374	1.152115	-1.945381
O	1.632577	1.113337	-0.528255
O	2.961482	-0.849411	0.244997
N	-2.466323	0.646981	-0.124266
C	-2.916090	-0.272899	0.927641
C	-4.444749	-0.267564	0.991219
C	-5.015877	1.134945	1.151677
C	-4.482131	2.045103	0.055054
C	-2.962711	2.015015	0.006041
C	-2.277579	0.055403	2.273344
C	-1.613057	0.334336	-1.112569
C	-1.096519	-1.087549	-1.220535
C	1.408343	1.649105	0.792960
C	3.871026	-1.955273	0.057024
C	0.796688	3.024843	0.660529
C	3.252330	-3.286508	0.419199
C	0.436652	3.580712	2.029572
C	2.766401	-3.367676	1.857421
H	-2.613848	-1.282372	0.659749
H	-4.835441	-0.716745	0.073759
H	-4.758739	-0.912335	1.814599
H	-6.106293	1.098361	1.119635
H	-4.748820	1.542465	2.130841
H	-4.803178	3.076309	0.214729
H	-4.880962	1.734360	-0.914875
H	-2.549801	2.460343	0.916532
H	-2.597662	2.607082	-0.827033
H	-2.581368	1.026650	2.663021
H	-1.189859	0.043283	2.205648
H	-2.571670	-0.697454	3.005213
H	-0.679770	-1.229218	-2.217294
H	-1.864398	-1.847339	-1.081460
H	2.362162	1.695149	1.322187
H	0.743685	0.989257	1.356593
H	4.228122	-1.956160	-0.974612
H	4.716167	-1.731472	0.707352
H	-0.098779	2.970241	0.038090
H	1.498049	3.693516	0.156189
H	4.026327	-4.039022	0.248609
H	2.442685	-3.525286	-0.275181
H	-0.300992	2.950978	2.530733
H	1.311303	3.648234	2.678344
H	0.013314	4.580839	1.943509
H	3.580583	-3.176939	2.558656
H	2.367010	-4.357986	2.075765
H	1.975023	-2.647885	2.068720

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	2.097904
S1	C15	1.821551
S2	P3	1.920929
P3	O5	1.594583
P3	O6	1.599674
O4	C14	1.231160
O5	C16	1.443238
O6	C17	1.444138
N7	C12	1.461129
N7	C8	1.467984
N7	C14	1.342592
C8	C9	1.529990
C8	C13	1.525252
C8	H22	1.087268
C9	H24	1.091913
C9	H23	1.093680
C9	C10	1.522815
C10	H26	1.093688
C10	H25	1.091500
C10	C11	1.521793
C11	H27	1.091766
C11	C12	1.520508
C11	H28	1.093796
C12	H30	1.085272
C12	H29	1.094443
C13	H33	1.090374
C13	H32	1.089892
C13	H31	1.089705
C14	C15	1.516649
C15	H34	1.089623
C15	H35	1.089156
C16	H37	1.093093
C16	H36	1.091775
C16	C18	1.511395
C17	C19	1.511999
C17	H38	1.091692
C17	H39	1.089622
C18	H41	1.092424
C18	H40	1.091912
C18	C20	1.520821
C19	C21	1.520262
C19	H43	1.093025
C19	H42	1.092909
C20	H44	1.091717
C20	H46	1.089438
C20	H45	1.091091
C21	H47	1.091331
C21	H49	1.090424
C21	H48	1.089909

Solvation input


CPCM Dielectric	-0.04487176Eh
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	-1968.77639420	Eh
Nuclear Repulsion	2470.32115495	Eh
Electronic Energy	-4439.09754915	Eh
One Electron Energy	-7620.53632231	Eh
Two Electron Energy	3181.43877316	Eh
Potential Energy	-3931.55774993	Eh
Kinetic Energy	1962.78135573	Eh
Virial Ratio	2.00305436
Dispersion correction	-0.028938328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.57084	15.89626	-1.67459
y	6.40975	-7.40840	-0.99866
z	26.44212	-22.72490	3.71722
μ [Debye]			10.66928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7763942	Eh
Final Single Point Energy	-1968.80533253
CPCM Dielectric	-0.04487176	Eh
Nuclear Repulsion	2470.32115495	Eh
Dispersion correction	-0.028938328	Eh

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