piperophos_CONF596_octanol

Title:	piperophos_CONF596_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366808
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_CONF596_octanol
S	-0.010765	1.585189	0.452907
S	2.186734	0.811427	-2.048160
P	1.426138	0.302653	-0.354566
O	-1.601829	-0.135103	-2.325753
O	2.415878	0.232994	0.901749
O	0.709186	-1.120401	-0.272382
N	-2.766020	-0.095411	-0.387633
C	-3.203810	0.558891	0.847837
C	-2.915840	-0.352004	2.042826
C	-3.489814	-1.752128	1.864970
C	-3.016367	-2.348262	0.546054
C	-3.333227	-1.419506	-0.617146
C	-4.665692	0.983872	0.759546
C	-1.885362	0.414558	-1.266201
C	-1.185976	1.722527	-0.933770
C	3.642754	0.982832	0.990045
C	0.808269	-2.166952	-1.259361
C	3.422413	2.403516	1.460249
C	1.827440	-3.217970	-0.879349
C	2.790569	2.506849	2.839854
C	3.276066	-2.756737	-0.917350
H	-2.621411	1.466023	0.986469
H	-1.831291	-0.420250	2.169109
H	-3.309344	0.118529	2.947017
H	-3.187054	-2.385132	2.701612
H	-4.583550	-1.721974	1.883329
H	-3.487849	-3.316461	0.363526
H	-1.935843	-2.521294	0.582905
H	-4.416317	-1.333871	-0.744721
H	-2.940853	-1.817930	-1.547835
H	-5.355093	0.142269	0.688499
H	-4.830695	1.626262	-0.106987
H	-4.936681	1.552173	1.650377
H	-1.876016	2.520737	-0.655573
H	-0.646733	2.056577	-1.819646
H	4.151979	0.965392	0.024385
H	4.256746	0.429970	1.700990
H	-0.187093	-2.607023	-1.309610
H	1.034822	-1.736683	-2.237269
H	2.829421	2.952023	0.723061
H	4.405435	2.881365	1.468978
H	1.689251	-4.037406	-1.590438
H	1.583037	-3.627593	0.104399
H	3.407655	2.015145	3.595241
H	2.676452	3.550091	3.137386
H	1.799675	2.051576	2.877632
H	3.947776	-3.598678	-0.747343
H	3.496820	-2.016764	-0.148311
H	3.532084	-2.320984	-1.884354

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	2.088445
S1	C15	1.822870
S2	P3	1.924998
P3	O6	1.595574
P3	O5	1.600864
O4	C14	1.226853
O5	C16	1.440582
O6	C17	1.441948
N7	C14	1.344436
N7	C8	1.464977
N7	C12	1.458639
C8	H22	1.086874
C8	C13	1.524960
C8	C9	1.529920
C9	H23	1.094007
C9	C10	1.523623
C9	H24	1.092615
C10	H25	1.091938
C10	H26	1.094306
C10	C11	1.522848
C11	H28	1.094911
C11	C12	1.521848
C11	H27	1.092255
C12	H29	1.093934
C12	H30	1.085763
C13	H31	1.090237
C13	H33	1.090862
C13	H32	1.091224
C14	C15	1.520011
C15	H34	1.091186
C15	H35	1.089564
C16	H37	1.089993
C16	C18	1.512609
C16	H36	1.091839
C17	H38	1.089465
C17	C19	1.512533
C17	H39	1.092136
C18	C20	1.520926
C18	H41	1.093045
C18	H40	1.093593
C19	C21	1.520755
C19	H42	1.093718
C19	H43	1.093290
C20	H44	1.092327
C20	H45	1.090826
C20	H46	1.091133
C21	H47	1.090395
C21	H49	1.091111
C21	H48	1.089823

Solvation input


CPCM Dielectric	-0.02833325Eh
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	-1968.78617506	Eh
Nuclear Repulsion	2497.81457335	Eh
Electronic Energy	-4466.60074841	Eh
One Electron Energy	-7675.99625378	Eh
Two Electron Energy	3209.39550537	Eh
Potential Energy	-3931.55419911	Eh
Kinetic Energy	1962.76802406	Eh
Virial Ratio	2.00306616
Dispersion correction	-0.029212436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99140	6.91340	-1.07800
y	-9.35328	9.20881	-0.14446
z	15.23510	-12.98289	2.25221
μ [Debye]			6.35723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78617506	Eh
Final Single Point Energy	-1968.81538749
CPCM Dielectric	-0.02833325	Eh
Nuclear Repulsion	2497.81457335	Eh
Dispersion correction	-0.029212436	Eh

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