piperophos_CONF953_octanol

Title:	piperophos_CONF953_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366798
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_CONF953_octanol
S	-0.468170	1.729501	0.575905
S	1.896594	1.345483	-1.856812
P	1.212349	0.733735	-0.164495
O	-1.522748	-0.292597	-2.206032
O	2.166377	0.878564	1.111080
O	0.792460	-0.802921	-0.061057
N	-2.852068	-0.385124	-0.381597
C	-3.535966	0.239039	0.753165
C	-3.276712	-0.571496	2.023813
C	-3.596720	-2.050574	1.855213
C	-2.857793	-2.608655	0.647739
C	-3.163400	-1.793270	-0.598861
C	-5.018758	0.436629	0.457930
C	-1.998405	0.241092	-1.209744
C	-1.564633	1.659975	-0.880913
C	2.945260	2.071894	1.341359
C	1.281680	-1.810910	-0.967816
C	4.387592	1.877511	0.932193
C	2.684967	-2.262614	-0.628324
C	5.081796	0.724377	1.639128
C	3.110513	-3.405688	-1.538472
H	-3.112170	1.226894	0.914868
H	-2.222210	-0.459752	2.292960
H	-3.857879	-0.137453	2.840664
H	-3.318415	-2.594744	2.760140
H	-4.673755	-2.195604	1.726838
H	-3.134978	-3.649309	0.465851
H	-1.778648	-2.592101	0.830581
H	-4.219179	-1.897696	-0.867013
H	-2.587093	-2.154271	-1.445489
H	-5.156771	1.028374	-0.448295
H	-5.489369	0.976114	1.280776
H	-5.559479	-0.501233	0.330056
H	-2.393742	2.333860	-0.663300
H	-1.033011	2.065709	-1.740469
H	2.865555	2.270729	2.410982
H	2.508268	2.924563	0.814875
H	0.572463	-2.633665	-0.874171
H	1.229689	-1.439137	-1.993433
H	4.902339	2.814984	1.160552
H	4.446039	1.750997	-0.151206
H	2.727192	-2.580242	0.416377
H	3.380911	-1.426485	-0.739920
H	4.635652	-0.238346	1.386825
H	6.133477	0.676960	1.354825
H	5.040286	0.836011	2.724455
H	4.123585	-3.733112	-1.305273
H	3.095701	-3.108596	-2.588619
H	2.452754	-4.269835	-1.429811

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	2.088992
S1	C15	1.824660
S2	P3	1.925192
P3	O5	1.599449
P3	O6	1.596345
O4	C14	1.226239
O5	C16	1.443511
O6	C17	1.441385
N7	C8	1.464575
N7	C14	1.344141
N7	C12	1.458426
C8	H22	1.087018
C8	C13	1.524755
C8	C9	1.529289
C9	H23	1.094030
C9	C10	1.522663
C9	H24	1.092426
C10	H25	1.092002
C10	H26	1.094312
C10	C11	1.521664
C11	H28	1.094650
C11	H27	1.092188
C11	C12	1.520612
C12	H29	1.094294
C12	H30	1.085924
C13	H31	1.091079
C13	H32	1.090685
C13	H33	1.090099
C14	C15	1.519709
C15	H35	1.089072
C15	H34	1.090366
C16	H36	1.090863
C16	H37	1.093248
C16	C18	1.511795
C17	H38	1.090268
C17	H39	1.092158
C17	C19	1.512781
C18	H41	1.092326
C18	H40	1.093603
C18	C20	1.520327
C19	H42	1.092735
C19	H43	1.093574
C19	C21	1.521866
C20	H45	1.090463
C20	H46	1.091842
C20	H44	1.090659
C21	H48	1.091463
C21	H47	1.089910
C21	H49	1.091423

Solvation input


CPCM Dielectric	-0.02890718Eh
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	-1968.78731152	Eh
Nuclear Repulsion	2462.48785573	Eh
Electronic Energy	-4431.27516725	Eh
One Electron Energy	-7605.44639267	Eh
Two Electron Energy	3174.17122542	Eh
Potential Energy	-3931.56812511	Eh
Kinetic Energy	1962.78081358	Eh
Virial Ratio	2.00306020
Dispersion correction	-0.027727672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48985	0.31410	-1.17574
y	-17.03299	16.88220	-0.15078
z	10.08506	-7.91595	2.16912
μ [Debye]			6.28301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78731152	Eh
Final Single Point Energy	-1968.8150392
CPCM Dielectric	-0.02890718	Eh
Nuclear Repulsion	2462.48785573	Eh
Dispersion correction	-0.027727672	Eh

Report data

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