pyridate_CONF10_octanol

Title:	pyridate_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375827
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_CONF10_octanol
Cl	-5.934077	-0.407153	0.943557
S	1.003015	-3.004890	0.219958
O	-1.260620	-1.973362	-0.131187
O	0.061730	-0.717266	1.186049
N	-2.951542	1.137926	-0.870625
N	-4.125063	0.929806	-0.324287
C	4.437907	-0.109636	2.008671
C	3.496346	1.091916	2.043466
C	4.530930	-0.828157	0.663489
C	3.864171	2.207771	1.072867
C	3.201707	-1.310150	0.087128
C	2.980751	3.440060	1.222440
C	2.514062	-2.334676	0.975355
C	3.385565	4.578977	0.298743
C	-0.105794	-1.694811	0.521168
C	-2.217351	-1.000936	-0.183984
C	-1.997881	0.222287	-0.838189
C	-0.720441	0.579501	-1.483077
C	-0.068005	-0.300451	-2.345082
C	-0.160712	1.830587	-1.228839
C	-3.436427	-1.239818	0.386450
C	1.133449	0.066250	-2.934129
C	1.040772	2.190721	-1.817382
C	1.692862	1.308210	-2.668970
C	-4.364816	-0.211906	0.268977
H	4.133752	-0.819090	2.784181
H	5.443660	0.217650	2.290816
H	3.495804	1.495341	3.061313
H	2.467015	0.769745	1.855366
H	5.206637	-1.682959	0.767370
H	4.998142	-0.170472	-0.074327
H	3.798292	1.848550	0.040149
H	4.911485	2.492219	1.227887
H	2.537674	-0.460794	-0.087246
H	3.384482	-1.760437	-0.891424
H	1.939124	3.162859	1.031588
H	3.014209	3.787000	2.260071
H	3.150703	-3.209449	1.125033
H	2.264763	-1.949602	1.963732
H	2.717362	5.435636	0.400694
H	3.367364	4.272827	-0.749549
H	4.397655	4.926241	0.516957
H	-0.502818	-1.262479	-2.584572
H	-0.659562	2.519111	-0.558911
H	-3.655253	-2.164616	0.903104
H	1.629532	-0.620986	-3.607089
H	1.468512	3.162963	-1.609652
H	2.632522	1.590351	-3.126478

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	1.719232
S2	C15	1.742553
S2	C13	1.817436
O3	C16	1.365186
O3	C15	1.355279
O4	C15	1.194037
N5	C17	1.322466
N5	N6	1.311088
N6	C25	1.308797
C7	C8	1.526917
C7	H26	1.094190
C7	H27	1.094651
C7	C9	1.527888
C8	H29	1.094851
C8	H28	1.094881
C8	C10	1.523972
C9	H30	1.094558
C9	H31	1.093256
C9	C11	1.526874
C10	H33	1.096270
C10	C12	1.523594
C10	H32	1.095393
C11	H35	1.092579
C11	H34	1.092132
C11	C13	1.520347
C12	H37	1.094607
C12	C14	1.521257
C12	H36	1.094647
C13	H38	1.092219
C13	H39	1.089643
C14	H42	1.092033
C14	H41	1.092234
C14	H40	1.091217
C16	C21	1.366970
C16	C17	1.404431
C17	C18	1.474902
C18	C20	1.393969
C18	C19	1.393930
C19	H43	1.082551
C19	C22	1.387421
C20	H44	1.082460
C20	C23	1.385512
C21	C25	1.390075
C21	H45	1.081697
C22	C24	1.387702
C22	H46	1.082251
C23	H47	1.082297
C23	C24	1.388974
C24	H48	1.082533

Solvation input


CPCM Dielectric	-0.02474046Eh
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	-1856.33202235	Eh
Nuclear Repulsion	2544.05261877	Eh
Electronic Energy	-4400.38464112	Eh
One Electron Energy	-7600.30283486	Eh
Two Electron Energy	3199.91819374	Eh
Potential Energy	-3706.93516272	Eh
Kinetic Energy	1850.60314037	Eh
Virial Ratio	2.00309568
Dispersion correction	-0.028499606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.34890	-64.03848	2.31041
y	20.91370	-22.79109	-1.87740
z	5.23641	-5.15091	0.08550
μ [Debye]			7.57009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33202235	Eh
Final Single Point Energy	-1856.36052195
CPCM Dielectric	-0.02474046	Eh
Nuclear Repulsion	2544.05261877	Eh
Dispersion correction	-0.028499606	Eh

Report data

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