pyridate_CONF315_octanol

Title:	pyridate_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375722
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_CONF315_octanol
Cl	-6.329011	-1.465058	-0.105391
S	0.965347	-2.741676	0.180466
O	-1.314095	-1.874711	-0.408462
O	-0.503543	-0.948647	1.478205
N	-3.469500	1.030098	-0.513024
N	-4.649084	0.478189	-0.363803
C	4.938768	0.504616	1.568359
C	4.289257	1.835859	1.211545
C	3.958716	-0.552657	2.070277
C	5.278284	2.909614	0.763962
C	2.919381	-0.951427	1.025860
C	6.113753	2.552941	-0.464420
C	2.166932	-2.206216	1.434529
C	5.289174	2.215100	-1.697847
C	-0.375516	-1.689888	0.551510
C	-2.428342	-1.087192	-0.388862
C	-2.363260	0.305923	-0.552384
C	-1.102718	1.042751	-0.757961
C	-0.862677	2.203427	-0.024938
C	-0.159562	0.613180	-1.690234
C	-3.650267	-1.683258	-0.245916
C	0.308685	2.918631	-0.214307
C	1.008502	1.336531	-1.881089
C	1.246741	2.487128	-1.142841
C	-4.741611	-0.822880	-0.257427
H	5.703480	0.673287	2.333500
H	5.467576	0.100640	0.699132
H	3.740726	2.208130	2.083043
H	3.535242	1.686751	0.433764
H	3.452781	-0.195550	2.973026
H	4.525430	-1.440235	2.369308
H	5.953553	3.143372	1.593552
H	4.724712	3.832012	0.559205
H	2.212629	-0.134456	0.862563
H	3.415280	-1.131921	0.067213
H	6.769701	3.397416	-0.693674
H	6.780696	1.717407	-0.234019
H	2.848479	-3.053291	1.534855
H	1.653544	-2.095174	2.390346
H	4.606229	3.028107	-1.955258
H	4.689662	1.314067	-1.556636
H	5.928472	2.041942	-2.565210
H	-1.589569	2.540355	0.702900
H	-0.341376	-0.266642	-2.294313
H	-3.753679	-2.753080	-0.122625
H	0.489530	3.814905	0.364710
H	1.730956	1.001629	-2.613971
H	2.159626	3.049361	-1.292803

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	1.719112
S2	C13	1.817470
S2	C15	1.744089
O3	C16	1.364594
O3	C15	1.355226
O4	C15	1.193563
N5	N6	1.310835
N5	C17	1.322779
N6	C25	1.308685
C7	H26	1.094840
C7	C9	1.526516
C7	H27	1.094710
C7	C8	1.523610
C8	H29	1.093488
C8	H28	1.094980
C8	C10	1.526910
C9	H31	1.094705
C9	H30	1.094738
C9	C11	1.526447
C10	H33	1.095073
C10	H32	1.094920
C10	C12	1.527791
C11	C13	1.519107
C11	H35	1.094303
C11	H34	1.092523
C12	H37	1.093625
C12	H36	1.093601
C12	C14	1.521647
C13	H38	1.091837
C13	H39	1.090635
C14	H42	1.091331
C14	H40	1.092545
C14	H41	1.091428
C16	C17	1.404188
C16	C21	1.367051
C17	C18	1.474498
C18	C19	1.393596
C18	C20	1.393990
C19	C22	1.385448
C19	H43	1.082423
C20	C23	1.387096
C20	H44	1.082615
C21	H45	1.081857
C21	C25	1.389753
C22	H46	1.082254
C22	C24	1.388639
C23	C24	1.387675
C23	H47	1.082227
C24	H48	1.082568

Solvation input


CPCM Dielectric	-0.02499269Eh
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	-1856.33175528	Eh
Nuclear Repulsion	2485.44363376	Eh
Electronic Energy	-4341.77538904	Eh
One Electron Energy	-7482.88185077	Eh
Two Electron Energy	3141.10646173	Eh
Potential Energy	-3706.93786193	Eh
Kinetic Energy	1850.60610665	Eh
Virial Ratio	2.00309393
Dispersion correction	-0.026871531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.40993	-75.77367	2.63626
y	22.98978	-24.46174	-1.47196
z	5.21001	-5.18637	0.02364
μ [Debye]			7.67484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33175528	Eh
Final Single Point Energy	-1856.35862681
CPCM Dielectric	-0.02499269	Eh
Nuclear Repulsion	2485.44363376	Eh
Dispersion correction	-0.026871531	Eh

Report data

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