pyridate_CONF28_octanol

Title:	pyridate_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375734
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF28_octanol
Cl	-5.802114	-0.159634	1.060955
S	0.994868	-3.090169	0.351056
O	-1.221285	-1.964822	-0.032590
O	0.198955	-0.684870	1.151299
N	-2.817888	1.159605	-0.918431
N	-3.982400	1.028854	-0.331257
C	4.364889	0.118617	1.491250
C	3.488138	1.284401	1.049039
C	4.570420	-0.949538	0.417668
C	3.290825	2.327709	2.142137
C	3.289881	-1.601595	-0.098990
C	2.348456	3.461502	1.747703
C	2.567259	-2.412931	0.965134
C	2.902000	4.380050	0.666863
C	-0.037968	-1.699459	0.567878
C	-2.141176	-0.959096	-0.118520
C	-1.896543	0.212991	-0.853511
C	-0.629872	0.483688	-1.558471
C	-0.044913	-0.467176	-2.392940
C	-0.018311	1.726253	-1.398869
C	-3.350910	-1.115853	0.497347
C	1.141242	-0.177210	-3.051342
C	1.169421	2.008323	-2.053980
C	1.753694	1.056006	-2.878937
C	-4.246391	-0.064208	0.337356
H	3.942685	-0.331739	2.395592
H	5.346877	0.502362	1.785667
H	2.503155	0.918692	0.745377
H	3.927943	1.742869	0.157243
H	5.240754	-1.724461	0.802585
H	5.088443	-0.502057	-0.435911
H	4.259874	2.744038	2.439515
H	2.890615	1.828610	3.030569
H	2.620623	-0.838507	-0.501561
H	3.533319	-2.260394	-0.935780
H	1.395713	3.034752	1.416767
H	2.117851	4.058990	2.634091
H	3.152852	-3.285789	1.259596
H	2.361655	-1.847212	1.873302
H	3.820314	4.869402	0.998711
H	2.188091	5.164722	0.410653
H	3.134233	3.842729	-0.253763
H	-0.521399	-1.425611	-2.555514
H	-0.467880	2.467763	-0.750924
H	-3.588485	-1.996151	1.079164
H	1.585581	-0.918644	-3.702387
H	1.640174	2.973347	-1.917618
H	2.682260	1.277014	-3.389304

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.718422
S2	C15	1.745805
S2	C13	1.818834
O3	C16	1.365675
O3	C15	1.353225
O4	C15	1.194112
N5	N6	1.310709
N5	C17	1.322562
N6	C25	1.308250
C7	H27	1.094642
C7	H26	1.094948
C7	C9	1.528325
C7	C8	1.524236
C8	C10	1.523905
C8	H29	1.094953
C8	H28	1.093684
C9	H30	1.094538
C9	H31	1.094159
C9	C11	1.527054
C10	H32	1.095819
C10	C12	1.526147
C10	H33	1.094796
C11	H35	1.092472
C11	H34	1.091913
C11	C13	1.520792
C12	C14	1.522615
C12	H37	1.093551
C12	H36	1.095150
C13	H38	1.091562
C13	H39	1.089532
C14	H41	1.091339
C14	H40	1.092195
C14	H42	1.090962
C16	C21	1.366500
C16	C17	1.404936
C17	C18	1.474687
C18	C20	1.394076
C18	C19	1.393793
C19	C22	1.387277
C19	H43	1.082620
C20	C23	1.385439
C20	H44	1.082489
C21	C25	1.390482
C21	H45	1.081609
C22	H46	1.082137
C22	C24	1.387675
C23	H47	1.082347
C23	C24	1.388826
C24	H48	1.082383

Solvation input


CPCM Dielectric	-0.02458950Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33134768	Eh
Nuclear Repulsion	2554.51853746	Eh
Electronic Energy	-4410.84988514	Eh
One Electron Energy	-7621.35483309	Eh
Two Electron Energy	3210.50494795	Eh
Potential Energy	-3706.94294607	Eh
Kinetic Energy	1850.61159839	Eh
Virial Ratio	2.00309073
Dispersion correction	-0.028656067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	63.11756	-60.91747	2.20009
y	19.56127	-21.49989	-1.93863
z	4.67029	-4.55574	0.11455
μ [Debye]			7.45913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33134768	Eh
Final Single Point Energy	-1856.36000375
CPCM Dielectric	-0.0245895	Eh
Nuclear Repulsion	2554.51853746	Eh
Dispersion correction	-0.028656067	Eh

Report data

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