piperophos_CONF711_octanol

Title:	piperophos_CONF711_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366804
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_CONF711_octanol
S	-0.108074	1.474540	0.838317
S	2.141860	1.434079	-1.768105
P	1.368817	0.505761	-0.268967
O	-1.696750	0.406202	-2.274509
O	2.332975	0.147956	0.952933
O	0.636831	-0.875600	-0.609393
N	-2.798353	-0.087423	-0.363221
C	-3.253246	0.243251	0.989434
C	-2.963143	-0.927042	1.930785
C	-3.521053	-2.246497	1.413907
C	-3.025789	-2.501988	-0.002653
C	-3.341191	-1.324577	-0.912680
C	-4.718430	0.666589	0.989077
C	-1.966012	0.662543	-1.105891
C	-1.309537	1.878660	-0.472535
C	3.739313	0.448214	1.045389
C	1.001076	-1.693988	-1.736867
C	3.997428	1.569587	2.026971
C	2.294324	-2.446344	-1.512594
C	3.497194	2.932541	1.576221
C	2.286395	-3.343323	-0.284332
H	-2.682118	1.094318	1.351493
H	-1.878614	-1.014270	2.046873
H	-3.367970	-0.692662	2.918014
H	-3.221699	-3.060930	2.076725
H	-4.615169	-2.227468	1.424249
H	-3.481360	-3.402478	-0.420124
H	-1.943338	-2.665795	0.006697
H	-4.423636	-1.224779	-1.038059
H	-2.924266	-1.483537	-1.902718
H	-4.874811	1.513735	0.319603
H	-5.011159	0.978950	1.992176
H	-5.396637	-0.130258	0.683715
H	-2.027801	2.556592	-0.009258
H	-0.800534	2.438061	-1.256373
H	4.137328	0.692890	0.058106
H	4.214645	-0.473946	1.380062
H	0.165341	-2.384010	-1.858965
H	1.058671	-1.074322	-2.634119
H	5.080470	1.607612	2.172027
H	3.570181	1.308656	2.998783
H	3.131581	-1.743346	-1.466248
H	2.461013	-3.048817	-2.409887
H	3.928813	3.218371	0.616170
H	2.411711	2.962875	1.474059
H	3.769871	3.699194	2.302509
H	2.185185	-2.773916	0.639734
H	3.215143	-3.910751	-0.214902
H	1.465103	-4.062006	-0.322046

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	2.084662
S1	C15	1.823502
S2	P3	1.925301
P3	O5	1.597080
P3	O6	1.599954
O4	C14	1.226328
O5	C16	1.441003
O6	C17	1.440011
N7	C14	1.344172
N7	C8	1.464906
N7	C12	1.458468
C8	C13	1.525116
C8	H22	1.087009
C8	C9	1.529669
C9	C10	1.522954
C9	H23	1.094207
C9	H24	1.092447
C10	H25	1.091898
C10	H26	1.094330
C10	C11	1.522237
C11	H28	1.094815
C11	C12	1.521159
C11	H27	1.092112
C12	H29	1.094243
C12	H30	1.085942
C13	H33	1.090035
C13	H31	1.091012
C13	H32	1.090627
C14	C15	1.520210
C15	H34	1.090926
C15	H35	1.089227
C16	H36	1.092250
C16	C18	1.512483
C16	H37	1.090103
C17	C19	1.512887
C17	H39	1.091954
C17	H38	1.090638
C18	H40	1.093374
C18	C20	1.520215
C18	H41	1.093180
C19	H42	1.094236
C19	H43	1.093569
C19	C21	1.520941
C20	H45	1.090702
C20	H46	1.090690
C20	H44	1.090730
C21	H48	1.090581
C21	H47	1.090122
C21	H49	1.091993

Solvation input


CPCM Dielectric	-0.02914961Eh
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	-1968.78662173	Eh
Nuclear Repulsion	2492.74622571	Eh
Electronic Energy	-4461.53284745	Eh
One Electron Energy	-7665.92825122	Eh
Two Electron Energy	3204.39540378	Eh
Potential Energy	-3931.56688127	Eh
Kinetic Energy	1962.78025954	Eh
Virial Ratio	2.00306013
Dispersion correction	-0.029110028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44043	5.71586	-0.72457
y	-14.17531	13.15098	-1.02433
z	11.61832	-9.48024	2.13808
μ [Debye]			6.30121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78662173	Eh
Final Single Point Energy	-1968.81573176
CPCM Dielectric	-0.02914961	Eh
Nuclear Repulsion	2492.74622571	Eh
Dispersion correction	-0.029110028	Eh

Report data

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