piperophos_CONF969_octanol

Title:	piperophos_CONF969_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366795
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_CONF969_octanol
S	-0.188004	-1.168778	1.458177
S	0.368460	-0.380923	-1.886201
P	1.090888	-0.731553	-0.133273
O	-0.838355	2.269604	0.424623
O	1.983172	0.437788	0.492263
O	1.946059	-2.078247	0.000159
N	-2.648499	0.915128	0.404202
C	-3.436215	-0.202512	0.933300
C	-3.762182	-1.178505	-0.198023
C	-4.420719	-0.495867	-1.389400
C	-3.571867	0.676981	-1.860011
C	-3.261555	1.626778	-0.712717
C	-4.673769	0.292571	1.673571
C	-1.441628	1.292248	0.855924
C	-0.779288	0.483359	1.959636
C	2.529038	1.537183	-0.262431
C	2.642046	-2.681391	-1.109268
C	2.897662	2.641718	0.700050
C	3.892833	-1.926368	-1.499360
C	3.494267	3.827331	-0.043779
C	4.893930	-1.753363	-0.368429
H	-2.831712	-0.743520	1.656358
H	-2.830219	-1.652142	-0.520717
H	-4.399908	-1.973067	0.196244
H	-4.556697	-1.215866	-2.199203
H	-5.421004	-0.142867	-1.120419
H	-4.082546	1.235033	-2.648179
H	-2.632215	0.311390	-2.283536
H	-4.179328	2.113154	-0.369050
H	-2.590628	2.415496	-1.039890
H	-5.383289	0.811092	1.028748
H	-4.397150	0.972225	2.480948
H	-5.196852	-0.554569	2.119170
H	-1.445939	0.294316	2.802568
H	0.061637	1.057703	2.340890
H	1.793889	1.885472	-0.990493
H	3.406819	1.186587	-0.811339
H	2.887281	-3.686187	-0.764228
H	1.960327	-2.771749	-1.957866
H	3.613254	2.267873	1.436586
H	2.005154	2.956782	1.246384
H	3.624839	-0.954673	-1.924433
H	4.350286	-2.493529	-2.315032
H	4.399950	3.548879	-0.585246
H	2.790228	4.242533	-0.766343
H	3.759833	4.625130	0.649330
H	5.182702	-2.716392	0.057046
H	4.499167	-1.139724	0.441817
H	5.802242	-1.269161	-0.727815

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	C15	1.825003
S1	P3	2.087928
S2	P3	1.928108
P3	O6	1.600845
P3	O5	1.598382
O4	C14	1.226859
O5	C16	1.440903
O6	C17	1.441877
N7	C14	1.342688
N7	C12	1.459380
N7	C8	1.466138
C8	H22	1.086704
C8	C13	1.524680
C8	C9	1.529284
C9	H24	1.092460
C9	H23	1.094083
C9	C10	1.522841
C10	H26	1.094317
C10	H25	1.092094
C10	C11	1.522366
C11	H28	1.093607
C11	C12	1.521411
C11	H27	1.092439
C12	H30	1.085938
C12	H29	1.094064
C13	H33	1.090789
C13	H32	1.091011
C13	H31	1.089991
C14	C15	1.520255
C15	H35	1.087373
C15	H34	1.091190
C16	H36	1.091707
C16	H37	1.093031
C16	C18	1.510712
C17	H39	1.092256
C17	H38	1.090325
C17	C19	1.512184
C18	C20	1.521479
C18	H40	1.092848
C18	H41	1.092848
C19	H42	1.093937
C19	H43	1.093735
C19	C21	1.520240
C20	H46	1.089683
C20	H45	1.090946
C20	H44	1.091322
C21	H49	1.090248
C21	H48	1.090362
C21	H47	1.091716

Solvation input


CPCM Dielectric	-0.02717063Eh
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	-1968.78588488	Eh
Nuclear Repulsion	2469.07976046	Eh
Electronic Energy	-4437.86564533	Eh
One Electron Energy	-7618.92141533	Eh
Two Electron Energy	3181.05577000	Eh
Potential Energy	-3931.54735401	Eh
Kinetic Energy	1962.76146914	Eh
Virial Ratio	2.00306936
Dispersion correction	-0.028422472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20314	-0.22968	-0.43282
y	8.14860	-8.91496	-0.76637
z	-2.84720	3.47694	0.62974
μ [Debye]			2.75081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78588488	Eh
Final Single Point Energy	-1968.81430735
CPCM Dielectric	-0.02717063	Eh
Nuclear Repulsion	2469.07976046	Eh
Dispersion correction	-0.028422472	Eh

Report data

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