piperophos_CONF598_octanol

Title:	piperophos_CONF598_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366807
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_CONF598_octanol
S	-0.008714	1.577291	0.467634
S	2.184178	0.819339	-2.041131
P	1.430316	0.301044	-0.347481
O	-1.593004	-0.126863	-2.322416
O	2.424689	0.227257	0.906458
O	0.714511	-1.123744	-0.268949
N	-2.768699	-0.092321	-0.391432
C	-3.211212	0.558928	0.844628
C	-2.935984	-0.359481	2.036383
C	-3.516397	-1.755168	1.847947
C	-3.035927	-2.348247	0.530458
C	-3.340606	-1.412723	-0.630470
C	-4.669343	0.993856	0.747658
C	-1.881327	0.418939	-1.262188
C	-1.181956	1.724626	-0.920451
C	3.650600	0.982547	0.991847
C	0.811150	-2.166948	-1.261601
C	3.425810	2.402652	1.460018
C	1.836376	-3.215280	-0.893016
C	2.797327	2.504351	2.841017
C	3.282716	-2.748266	-0.939672
H	-2.623386	1.461230	0.991485
H	-1.852540	-0.434159	2.168116
H	-3.332272	0.108601	2.940549
H	-3.224473	-2.393567	2.684417
H	-4.610041	-1.718304	1.856962
H	-3.511410	-3.313091	0.340478
H	-1.956760	-2.527048	0.574288
H	-4.422651	-1.321388	-0.763343
H	-2.944080	-1.808319	-1.560759
H	-4.823574	1.642305	-0.116186
H	-4.943022	1.558957	1.639589
H	-5.363717	0.157485	0.666759
H	-1.871521	2.521659	-0.637979
H	-0.640526	2.063343	-1.802691
H	4.157851	0.963935	0.025279
H	4.266391	0.432172	1.703647
H	-0.183481	-2.609422	-1.305405
H	1.028912	-1.730674	-2.238819
H	2.829060	2.947827	0.723464
H	4.407173	2.884633	1.465824
H	1.696664	-4.032396	-1.606628
H	1.600085	-3.630018	0.090510
H	3.418535	2.015229	3.594373
H	2.680075	3.547030	3.138361
H	1.808713	2.044930	2.881345
H	3.506027	-2.009542	-0.170183
H	3.529786	-2.308936	-1.907295
H	3.959038	-3.588176	-0.777315

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	2.089025
S1	C15	1.823454
S2	P3	1.924938
P3	O6	1.596423
P3	O5	1.602057
O4	C14	1.226831
O5	C16	1.442433
O6	C17	1.443250
N7	C14	1.344259
N7	C8	1.465533
N7	C12	1.458656
C8	H22	1.086856
C8	C13	1.524700
C8	C9	1.529544
C9	H23	1.093975
C9	C10	1.523263
C9	H24	1.092548
C10	H25	1.091996
C10	H26	1.094302
C10	C11	1.522620
C11	H28	1.094757
C11	C12	1.521771
C11	H27	1.092291
C12	H29	1.093992
C12	H30	1.085894
C13	H33	1.090053
C13	H32	1.090770
C13	H31	1.091100
C14	C15	1.520106
C15	H34	1.091124
C15	H35	1.089139
C16	H37	1.090307
C16	C18	1.512089
C16	H36	1.091743
C17	H38	1.089492
C17	C19	1.511934
C17	H39	1.092113
C18	C20	1.520688
C18	H41	1.093349
C18	H40	1.093544
C19	C21	1.520585
C19	H42	1.093819
C19	H43	1.093236
C20	H44	1.092101
C20	H45	1.090569
C20	H46	1.090895
C21	H49	1.090514
C21	H48	1.091031
C21	H47	1.089814

Solvation input


CPCM Dielectric	-0.02837260Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78614737	Eh
Nuclear Repulsion	2496.75500435	Eh
Electronic Energy	-4465.54115172	Eh
One Electron Energy	-7673.89759585	Eh
Two Electron Energy	3208.35644412	Eh
Potential Energy	-3931.54995361	Eh
Kinetic Energy	1962.76380624	Eh
Virial Ratio	2.00306830
Dispersion correction	-0.029173871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06162	6.97647	-1.08516
y	-9.31753	9.17118	-0.14635
z	15.04167	-12.80405	2.23762
μ [Debye]			6.33205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78614737	Eh
Final Single Point Energy	-1968.81532124
CPCM Dielectric	-0.0283726	Eh
Nuclear Repulsion	2496.75500435	Eh
Dispersion correction	-0.029173871	Eh

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