pyriftalid_CONF2_octanol

Title:	pyriftalid_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429484
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
pyriftalid_CONF2_octanol
S	0.392616	2.006351	-0.398853
O	-2.284508	-1.602334	-1.586129
O	-0.290080	-0.728867	-2.025810
O	4.792164	-0.058030	-0.341831
O	1.334637	-2.360249	1.740881
N	2.682904	0.825627	-0.315641
N	0.933635	-0.332552	0.766916
C	-3.456685	-1.316626	-0.805675
C	-3.091510	-0.060271	-0.080158
C	-1.814724	0.310148	-0.448084
C	-1.209503	1.446202	0.083425
C	-1.326828	-0.678038	-1.423015
C	-4.663660	-1.186415	-1.708011
C	-3.835612	0.700432	0.806745
C	-1.947693	2.211720	0.973515
C	-3.247398	1.843422	1.323233
C	1.435021	0.667174	0.079715
C	3.521960	-0.147425	0.015429
C	1.779136	-1.308733	1.072168
C	3.121001	-1.275049	0.720934
C	5.216047	1.082932	-1.081244
C	-0.053076	-2.430754	2.053532
H	-3.597154	-2.147104	-0.108114
H	-4.542880	-0.368241	-2.418420
H	-4.837974	-2.110384	-2.259339
H	-5.550302	-0.988960	-1.105470
H	-4.840538	0.416510	1.091187
H	-1.511243	3.100404	1.410404
H	-3.797029	2.462270	2.020292
H	3.805307	-2.072209	0.973866
H	4.694031	1.164416	-2.034992
H	6.277077	0.934790	-1.266577
H	5.076898	2.005611	-0.517099
H	-0.184012	-3.361355	2.600360
H	-0.667607	-2.457966	1.152390
H	-0.373823	-1.598399	2.680522

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	C17	1.763244
S1	C11	1.764410
O2	C12	1.340925
O2	C8	1.436919
O3	C12	1.200330
O4	C18	1.322514
O4	C21	1.424150
O5	C19	1.323043
O5	C22	1.424243
N6	C18	1.326820
N6	C17	1.318570
N7	C19	1.327019
N7	C17	1.312663
C8	C9	1.496047
C8	H23	1.093625
C8	C13	1.512598
C9	C10	1.379406
C9	C14	1.385263
C10	C11	1.392628
C10	C12	1.471409
C11	C15	1.386796
C13	H24	1.090265
C13	H25	1.089985
C13	H26	1.090036
C14	H27	1.082310
C14	C16	1.385345
C15	C16	1.395414
C15	H28	1.082183
C16	H29	1.082108
C18	C20	1.389259
C19	C20	1.387480
C20	H30	1.080608
C21	H32	1.087235
C21	H33	1.090394
C21	H31	1.090310
C22	H36	1.090326
C22	H34	1.087283
C22	H35	1.091076

Solvation input


CPCM Dielectric	-0.03274405Eh
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	-1388.76010536	Eh
Nuclear Repulsion	1986.33623794	Eh
Electronic Energy	-3375.09634330	Eh
One Electron Energy	-5849.69575520	Eh
Two Electron Energy	2474.59941190	Eh
Potential Energy	-2772.83072312	Eh
Kinetic Energy	1384.07061776	Eh
Virial Ratio	2.00338819
Dispersion correction	-0.017980258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.15824	6.52960	-2.62863
y	-4.35927	4.49719	0.13792
z	2.91679	-1.09745	1.81934
μ [Debye]			8.13326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.76010536	Eh
Final Single Point Energy	-1388.77808562
CPCM Dielectric	-0.03274405	Eh
Nuclear Repulsion	1986.33623794	Eh
Dispersion correction	-0.017980258	Eh

Report data

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