piperophos_CONF1135_water

Title:	piperophos_CONF1135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366784
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_CONF1135_water
S	0.135378	-1.618784	0.019648
S	2.354437	-0.382868	-2.273138
P	1.762081	-0.399152	-0.439619
O	-1.229498	1.115994	-1.975426
O	1.283820	0.995968	0.173046
O	2.819723	-0.912340	0.645761
N	-2.371573	0.581678	-0.097788
C	-2.852146	-0.376271	0.902598
C	-4.382282	-0.405114	0.880753
C	-4.996373	0.979711	1.042697
C	-4.414053	1.942896	0.016789
C	-2.893544	1.935519	0.061032
C	-2.285598	-0.071027	2.285137
C	-1.567591	0.287569	-1.130371
C	-1.043378	-1.129506	-1.276323
C	1.975138	2.238540	-0.085865
C	3.843429	-1.883436	0.348339
C	0.984091	3.375797	-0.010151
C	3.311226	-3.298041	0.280922
C	0.326340	3.542156	1.350536
C	2.660349	-3.781495	1.567086
H	-2.513215	-1.371409	0.626144
H	-4.707998	-0.839329	-0.068896
H	-4.729228	-1.078025	1.667817
H	-6.080774	0.918780	0.934050
H	-4.808176	1.359895	2.050578
H	-4.763199	2.960776	0.200827
H	-4.748089	1.668446	-0.987889
H	-2.546728	2.340462	1.015432
H	-2.482878	2.571393	-0.716939
H	-1.196747	-0.026193	2.258933
H	-2.569314	-0.866351	2.975070
H	-2.652992	0.867243	2.700034
H	-0.553626	-1.216205	-2.245150
H	-1.836500	-1.877571	-1.247553
H	2.441661	2.203101	-1.072511
H	2.763485	2.350809	0.661638
H	4.337256	-1.611165	-0.586475
H	4.567548	-1.779084	1.155957
H	0.229752	3.251293	-0.790673
H	1.537625	4.283654	-0.262229
H	4.167164	-3.934014	0.042160
H	2.620950	-3.397343	-0.561023
H	-0.239122	2.658997	1.649205
H	1.069130	3.737316	2.126278
H	-0.368687	4.382261	1.341916
H	1.796554	-3.178995	1.849917
H	3.366027	-3.755946	2.399289
H	2.312609	-4.809203	1.460814

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	2.084368
S1	C15	1.818901
S2	P3	1.926900
P3	O5	1.597013
P3	O6	1.600006
O4	C14	1.230737
O5	C16	1.445317
O6	C17	1.442034
N7	C12	1.459645
N7	C14	1.341311
N7	C8	1.466079
C8	C9	1.530564
C8	C13	1.524980
C8	H22	1.087015
C9	H24	1.092085
C9	H23	1.093831
C9	C10	1.523507
C10	H26	1.093518
C10	H25	1.091532
C10	C11	1.522928
C11	H27	1.091720
C11	C12	1.521170
C11	H28	1.093746
C12	H30	1.085459
C12	H29	1.093224
C13	H32	1.090432
C13	H31	1.090089
C13	H33	1.089710
C14	C15	1.517960
C15	H34	1.089036
C15	H35	1.090629
C16	C18	1.510384
C16	H36	1.091957
C16	H37	1.092179
C17	H38	1.091730
C17	C19	1.512909
C17	H39	1.089718
C18	C20	1.520454
C18	H41	1.092771
C18	H40	1.092586
C19	H43	1.093258
C19	H42	1.092748
C19	C21	1.520390
C20	H46	1.090373
C20	H45	1.091604
C20	H44	1.090376
C21	H48	1.091419
C21	H47	1.090478
C21	H49	1.090138

Solvation input


CPCM Dielectric	-0.03779510Eh
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	-1968.77549178	Eh
Nuclear Repulsion	2481.18900261	Eh
Electronic Energy	-4449.96449439	Eh
One Electron Energy	-7643.05680612	Eh
Two Electron Energy	3193.09231173	Eh
Potential Energy	-3931.57199488	Eh
Kinetic Energy	1962.79650310	Eh
Virial Ratio	2.00304616
Dispersion correction	-0.028813754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90472	14.78442	-1.12029
y	6.10582	-6.83830	-0.73248
z	18.74030	-16.25452	2.48578
μ [Debye]			7.17611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77549178	Eh
Final Single Point Energy	-1968.80430553
CPCM Dielectric	-0.0377951	Eh
Nuclear Repulsion	2481.18900261	Eh
Dispersion correction	-0.028813754	Eh

Report data

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