piperophos_CONF1590_water

Title:	piperophos_CONF1590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366742
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_CONF1590_water
S	-0.495749	1.684651	-1.075317
S	1.853623	-0.206944	-2.706250
P	1.230188	0.503097	-1.032625
O	-1.519618	-1.779092	-1.536598
O	2.286399	1.511984	-0.385154
O	0.852797	-0.568672	0.098817
N	-2.696402	-0.608399	-0.002271
C	-3.335925	0.621158	0.478360
C	-2.889189	0.911076	1.911676
C	-3.089989	-0.278467	2.840881
C	-2.408631	-1.510264	2.263195
C	-2.889601	-1.780785	0.846165
C	-4.851016	0.546170	0.328982
C	-1.963915	-0.709208	-1.120420
C	-1.649289	0.546226	-1.916313
C	2.088801	2.174932	0.887010
C	1.391699	-1.904825	0.128752
C	3.436813	2.573026	1.440472
C	2.816824	-1.945099	0.633029
C	4.342549	1.396391	1.768892
C	3.291577	-3.385494	0.754445
H	-2.998933	1.451969	-0.135728
H	-1.829438	1.182227	1.895119
H	-3.432994	1.786005	2.274186
H	-2.691712	-0.048098	3.830676
H	-4.156881	-0.479651	2.976131
H	-2.611148	-2.391927	2.874400
H	-1.323117	-1.369638	2.255921
H	-3.949773	-2.049217	0.855865
H	-2.356586	-2.622086	0.414142
H	-5.302947	-0.236946	0.937650
H	-5.128990	0.368468	-0.710635
H	-5.293950	1.494920	0.633294
H	-2.533390	1.144108	-2.140391
H	-1.210545	0.247766	-2.866922
H	1.571919	1.511603	1.583968
H	1.467284	3.057854	0.725234
H	0.725628	-2.455028	0.794504
H	1.318670	-2.350041	-0.866071
H	3.236755	3.149419	2.347008
H	3.931026	3.257316	0.746519
H	2.879009	-1.445451	1.602883
H	3.469209	-1.398594	-0.053555
H	3.859595	0.709185	2.466290
H	4.619251	0.830433	0.878870
H	5.266472	1.740614	2.234193
H	4.322919	-3.429409	1.103517
H	3.245776	-3.901465	-0.206417
H	2.679062	-3.947105	1.461672

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	2.092069
S1	C15	1.825908
S2	P3	1.921939
P3	O5	1.597703
P3	O6	1.603519
O4	C14	1.230957
O5	C16	1.448084
O6	C17	1.441047
N7	C12	1.460020
N7	C14	1.340506
N7	C8	1.466904
C8	C13	1.524283
C8	C9	1.529059
C8	H22	1.086699
C9	H23	1.094015
C9	H24	1.092080
C9	C10	1.522746
C10	H25	1.091507
C10	H26	1.094087
C10	C11	1.521609
C11	H27	1.091748
C11	H28	1.094609
C11	C12	1.520687
C12	H30	1.085604
C12	H29	1.093670
C13	H33	1.090377
C13	H32	1.090711
C13	H31	1.089949
C14	C15	1.519391
C15	H34	1.090554
C15	H35	1.088684
C16	C18	1.510608
C16	H37	1.091790
C16	H36	1.092210
C17	C19	1.512250
C17	H39	1.092348
C17	H38	1.090688
C18	H40	1.092730
C18	C20	1.520752
C18	H41	1.092735
C19	H42	1.092763
C19	C21	1.521470
C19	H43	1.093468
C20	H44	1.091724
C20	H46	1.090242
C20	H45	1.090418
C21	H47	1.089700
C21	H49	1.091216
C21	H48	1.091595

Solvation input


CPCM Dielectric	-0.04058555Eh
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	-1968.77532508	Eh
Nuclear Repulsion	2482.80335399	Eh
Electronic Energy	-4451.57867906	Eh
One Electron Energy	-7645.62003270	Eh
Two Electron Energy	3194.04135364	Eh
Potential Energy	-3931.53323051	Eh
Kinetic Energy	1962.75790543	Eh
Virial Ratio	2.00306580
Dispersion correction	-0.028804264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14486	1.38755	-1.75731
y	-6.45070	7.78286	1.33217
z	28.57100	-25.10362	3.46738
μ [Debye]			10.44476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77532508	Eh
Final Single Point Energy	-1968.80412934
CPCM Dielectric	-0.04058555	Eh
Nuclear Repulsion	2482.80335399	Eh
Dispersion correction	-0.028804264	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License