pyridate_CONF218_octanol

Title:	pyridate_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375758
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_CONF218_octanol
Cl	-6.237070	-1.124434	0.248620
S	0.933278	-2.980935	0.259491
O	-1.316111	-2.077036	-0.353586
O	-0.501671	-1.117243	1.511471
N	-3.237526	0.934022	-0.907706
N	-4.438776	0.543867	-0.559261
C	3.859855	0.742231	0.974716
C	3.455757	2.203997	1.132150
C	2.715392	-0.217024	1.283790
C	4.473516	3.203953	0.593325
C	3.173029	-1.666442	1.336321
C	5.817493	3.192632	1.312360
C	2.084505	-2.683928	1.637418
C	6.765150	4.263651	0.793091
C	-0.378912	-1.887667	0.608067
C	-2.363208	-1.201989	-0.406341
C	-2.197582	0.115918	-0.862429
C	-0.905197	0.681297	-1.294530
C	-0.015628	-0.041524	-2.089743
C	-0.589762	1.993890	-0.941226
C	-3.609609	-1.631176	-0.046350
C	1.172118	0.538289	-2.512182
C	0.595696	2.568613	-1.368630
C	1.482082	1.841275	-2.152279
C	-4.625382	-0.688880	-0.160369
H	4.709841	0.518232	1.627262
H	4.209305	0.565783	-0.049207
H	3.262281	2.412534	2.190231
H	2.503455	2.364155	0.618275
H	1.937623	-0.091129	0.523926
H	2.258740	0.050786	2.242149
H	4.047521	4.210658	0.659228
H	4.633158	3.016194	-0.474785
H	3.675131	-1.938074	0.403201
H	3.924997	-1.772727	2.124765
H	5.654201	3.337940	2.385228
H	6.291612	2.212600	1.208736
H	2.526654	-3.664782	1.820442
H	1.507652	-2.425797	2.526531
H	6.339531	5.262416	0.911417
H	6.980169	4.124125	-0.268431
H	7.718568	4.249753	1.323629
H	-0.254493	-1.043410	-2.420383
H	-1.272704	2.564316	-0.325503
H	-3.787842	-2.637340	0.308020
H	1.850566	-0.029881	-3.134903
H	0.829093	3.587200	-1.087178
H	2.409342	2.291318	-2.483058

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	1.718871
S2	C13	1.819950
S2	C15	1.743153
O3	C16	1.365614
O3	C15	1.356090
O4	C15	1.193634
N5	C17	1.323944
N5	N6	1.310205
N6	C25	1.309046
C7	C9	1.524957
C7	H27	1.096206
C7	C8	1.524743
C7	H26	1.094746
C8	H28	1.095653
C8	C10	1.525148
C8	H29	1.093891
C9	C11	1.520856
C9	H31	1.094854
C9	H30	1.094608
C10	H33	1.096174
C10	H32	1.095112
C10	C12	1.524275
C11	C13	1.520139
C11	H35	1.094713
C11	H34	1.093894
C12	C14	1.521439
C12	H36	1.094908
C12	H37	1.093613
C13	H38	1.091361
C13	H39	1.090831
C14	H40	1.092101
C14	H42	1.091178
C14	H41	1.092030
C16	C21	1.366496
C16	C17	1.404396
C17	C18	1.475338
C18	C19	1.395051
C18	C20	1.395429
C19	C22	1.387580
C19	H43	1.081737
C20	H44	1.082086
C20	C23	1.385024
C21	C25	1.390222
C21	H45	1.081532
C22	C24	1.386860
C22	H46	1.082077
C23	H47	1.082224
C23	C24	1.388815
C24	H48	1.082481

Solvation input


CPCM Dielectric	-0.02472467Eh
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	-1856.33262104	Eh
Nuclear Repulsion	2479.79580517	Eh
Electronic Energy	-4336.12842622	Eh
One Electron Energy	-7471.88105337	Eh
Two Electron Energy	3135.75262716	Eh
Potential Energy	-3706.93039619	Eh
Kinetic Energy	1850.59777514	Eh
Virial Ratio	2.00309892
Dispersion correction	-0.026315667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.00214	-73.57828	2.42386
y	27.17041	-28.91448	-1.74408
z	9.64841	-9.41338	0.23503
μ [Debye]			7.61357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33262104	Eh
Final Single Point Energy	-1856.35893671
CPCM Dielectric	-0.02472467	Eh
Nuclear Repulsion	2479.79580517	Eh
Dispersion correction	-0.026315667	Eh

Report data

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