piperophos_CONF877_octanol

Title:	piperophos_CONF877_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366802
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_CONF877_octanol
S	-0.382006	1.529354	0.987114
S	1.852886	1.820705	-1.579347
P	1.217561	0.754820	-0.106798
O	-1.676618	0.435561	-2.202435
O	2.243541	0.483981	1.090218
O	0.730220	-0.728237	-0.437733
N	-2.868057	-0.217627	-0.396663
C	-3.431523	0.009289	0.936488
C	-3.059232	-1.153230	1.859007
C	-3.423013	-2.510493	1.270151
C	-2.819988	-2.653883	-0.120188
C	-3.228572	-1.490795	-1.011792
C	-4.934421	0.257447	0.863627
C	-2.062441	0.633617	-1.055193
C	-1.576086	1.886840	-0.345309
C	3.106294	1.503429	1.630410
C	1.116866	-1.435443	-1.635054
C	4.495935	0.940927	1.822534
C	2.536839	-1.951646	-1.579739
C	5.185477	0.536818	0.529139
C	2.827545	-2.870396	-0.403506
H	-2.984630	0.907032	1.356122
H	-1.980871	-1.116787	2.039728
H	-3.545862	-1.004061	2.825653
H	-3.066554	-3.306853	1.926770
H	-4.510066	-2.622890	1.212661
H	-3.136782	-3.587795	-0.589782
H	-1.727828	-2.685860	-0.051023
H	-4.307727	-1.515948	-1.190107
H	-2.747641	-1.562498	-1.982881
H	-5.494781	-0.608012	0.509865
H	-5.156726	1.094473	0.200114
H	-5.313942	0.509494	1.854443
H	-2.377948	2.463317	0.117814
H	-1.094995	2.531277	-1.079811
H	2.681475	1.824981	2.582891
H	3.133194	2.368532	0.962439
H	0.403813	-2.257731	-1.707165
H	0.972470	-0.789310	-2.502746
H	4.458498	0.096125	2.515615
H	5.076095	1.720385	2.323752
H	3.236331	-1.111282	-1.590032
H	2.702677	-2.488540	-2.518115
H	4.674796	-0.288702	0.031720
H	5.233482	1.369305	-0.174826
H	6.208010	0.211687	0.723839
H	2.155496	-3.731037	-0.394382
H	2.724327	-2.359590	0.553990
H	3.847645	-3.252341	-0.457554

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	2.086902
S1	C15	1.824548
S2	P3	1.925656
P3	O5	1.599636
P3	O6	1.595769
O4	C14	1.226479
O5	C16	1.440633
O6	C17	1.443334
N7	C14	1.344357
N7	C8	1.465018
N7	C12	1.459216
C8	C13	1.524990
C8	H22	1.087083
C8	C9	1.530063
C9	H23	1.094007
C9	H24	1.092458
C9	C10	1.523565
C10	H26	1.094359
C10	H25	1.091971
C10	C11	1.522249
C11	H28	1.094815
C11	H27	1.092277
C11	C12	1.521405
C12	H29	1.094077
C12	H30	1.086025
C13	H31	1.090032
C13	H32	1.091000
C13	H33	1.090541
C14	C15	1.520212
C15	H34	1.090776
C15	H35	1.089147
C16	H37	1.093303
C16	C18	1.511431
C16	H36	1.091369
C17	C19	1.511902
C17	H39	1.091434
C17	H38	1.090781
C18	H40	1.093368
C18	H41	1.093325
C18	C20	1.520409
C19	H42	1.093438
C19	H43	1.093758
C19	C21	1.520571
C20	H45	1.091286
C20	H46	1.090501
C20	H44	1.090736
C21	H49	1.090599
C21	H48	1.090126
C21	H47	1.091987

Solvation input


CPCM Dielectric	-0.02893700Eh
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	-1968.78782334	Eh
Nuclear Repulsion	2484.56994583	Eh
Electronic Energy	-4453.35776918	Eh
One Electron Energy	-7649.57502022	Eh
Two Electron Energy	3196.21725105	Eh
Potential Energy	-3931.55428881	Eh
Kinetic Energy	1962.76646546	Eh
Virial Ratio	2.00306779
Dispersion correction	-0.029167704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23099	0.19434	-1.03665
y	-19.62178	18.73570	-0.88607
z	7.97917	-5.80957	2.16961
μ [Debye]			6.51364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78782334	Eh
Final Single Point Energy	-1968.81699105
CPCM Dielectric	-0.028937	Eh
Nuclear Repulsion	2484.56994583	Eh
Dispersion correction	-0.029167704	Eh

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