pyributicarb_CONF113_octanol

Title:	pyributicarb_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF113_octanol
S	-1.978519	1.693838	1.718854
O	-1.164207	0.204776	-0.304055
O	1.378478	-3.555901	-0.206025
N	-2.095084	-0.932364	1.346643
N	-0.367966	-2.285274	0.544500
C	3.093692	2.582151	-0.687552
C	1.617911	2.458428	-1.052384
C	3.762376	3.767040	-1.381947
C	3.828961	1.301161	-1.101473
C	3.222337	2.775204	0.828367
C	0.864903	1.417140	-0.506211
C	0.969983	3.344025	-1.910391
C	-0.473875	1.285777	-0.816276
C	-0.377783	3.194081	-2.217513
C	-1.119009	2.160367	-1.671581
C	-1.723449	0.281027	0.906620
C	-1.674706	-2.127526	0.704387
C	-2.906270	-1.043323	2.550073
C	-2.607454	-3.074863	0.332425
C	-2.127458	-4.257465	-0.226422
C	0.069655	-3.391777	-0.013102
C	-0.775288	-4.434011	-0.412207
C	2.242940	-2.467593	0.088029
H	4.814709	3.814545	-1.096403
H	3.726502	3.683100	-2.469864
H	3.308543	4.719597	-1.101853
H	3.439393	0.417384	-0.592112
H	3.750259	1.126775	-2.176401
H	4.890188	1.375496	-0.854154
H	4.272671	2.871809	1.112340
H	2.704521	3.677479	1.159397
H	2.810178	1.932765	1.386107
H	1.315581	0.698370	0.168521
H	1.508682	4.167312	-2.358208
H	-0.854717	3.897488	-2.887820
H	-2.169280	2.036774	-1.901389
H	-2.407754	-0.566088	3.392090
H	-3.047952	-2.093853	2.784853
H	-3.881149	-0.577676	2.413057
H	-3.666584	-2.905315	0.467743
H	-2.820581	-5.032214	-0.526469
H	-0.372564	-5.336193	-0.851972
H	3.247086	-2.813703	-0.146509
H	2.202076	-2.180185	1.139419
H	2.014226	-1.596837	-0.529168

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	C16	1.649491
O2	C16	1.335777
O2	C13	1.381120
O3	C23	1.420625
O3	C21	1.333107
N4	C16	1.343149
N4	C18	1.455534
N4	C17	1.420430
N5	C17	1.325903
N5	C21	1.314070
C6	C7	1.525234
C6	C10	1.533568
C6	C8	1.527509
C6	C9	1.533912
C7	C11	1.396283
C7	C12	1.392935
C8	H24	1.091420
C8	H26	1.091688
C8	H25	1.091740
C9	H28	1.091822
C9	H29	1.092197
C9	H27	1.091913
C10	H30	1.092325
C10	H31	1.091703
C10	H32	1.091170
C11	H33	1.083976
C11	C13	1.380479
C12	H34	1.080989
C12	C14	1.390425
C13	C15	1.382987
C14	H35	1.082386
C14	C15	1.384205
C15	H36	1.082200
C17	C19	1.380515
C18	H38	1.085730
C18	H37	1.088698
C18	H39	1.089031
C19	H40	1.081117
C19	C20	1.393289
C20	C22	1.376244
C20	H41	1.081981
C21	C22	1.399809
C22	H42	1.081440
C23	H43	1.087708
C23	H44	1.090731
C23	H45	1.091539

Solvation input


CPCM Dielectric	-0.02443029Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41592346	Eh
Nuclear Repulsion	2106.85338881	Eh
Electronic Energy	-3464.26931227	Eh
One Electron Energy	-6041.65689443	Eh
Two Electron Energy	2577.38758216	Eh
Potential Energy	-2709.91344822	Eh
Kinetic Energy	1352.49752477	Eh
Virial Ratio	2.00363653
Dispersion correction	-0.023018959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.22409	-23.02899	0.19509
y	9.73171	-11.47614	-1.74443
z	-2.72752	2.20437	-0.52315
μ [Debye]			4.65557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41592346	Eh
Final Single Point Energy	-1357.43894241
CPCM Dielectric	-0.02443029	Eh
Nuclear Repulsion	2106.85338881	Eh
Dispersion correction	-0.023018959	Eh

Report data

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