pyridate_CONF193_octanol

Title:	pyridate_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375771
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_CONF193_octanol
Cl	-6.379207	-1.753955	-0.358730
S	0.764906	-2.545854	1.077524
O	-1.346745	-1.935252	-0.126215
O	-0.823393	-0.447711	1.478778
N	-3.578031	0.654995	-1.322683
N	-4.748168	0.106722	-1.100492
C	3.931951	0.796074	0.274881
C	4.771552	1.554442	1.296564
C	2.678928	0.136070	0.842719
C	5.977414	2.247681	0.675377
C	2.976999	-1.000413	1.809968
C	6.812516	3.028086	1.682774
C	1.748511	-1.705550	2.360342
C	8.015671	3.713078	1.053691
C	-0.569371	-1.441116	0.867686
C	-2.482962	-1.249812	-0.451755
C	-2.449304	0.024587	-1.039060
C	-1.202230	0.742577	-1.361095
C	-0.163802	0.116176	-2.047840
C	-1.077947	2.084295	-1.004660
C	-3.693105	-1.844264	-0.223751
C	0.982656	0.827279	-2.372187
C	0.073147	2.786981	-1.322190
C	1.105484	2.160741	-2.008307
C	-4.806979	-1.098227	-0.591191
H	4.550425	0.035060	-0.214146
H	3.630926	1.490455	-0.516000
H	5.118398	0.873631	2.080685
H	4.141947	2.298815	1.797223
H	2.087010	-0.250856	0.008294
H	2.054977	0.890262	1.334240
H	5.638893	2.926612	-0.115609
H	6.610791	1.501799	0.181828
H	3.630864	-1.733248	1.327577
H	3.528621	-0.628549	2.678340
H	6.182482	3.776848	2.173264
H	7.151077	2.352678	2.474903
H	2.039533	-2.492366	3.057405
H	1.092859	-1.024187	2.902701
H	8.685797	2.989984	0.583731
H	8.597690	4.263229	1.794998
H	7.711102	4.425188	0.283736
H	-0.252408	-0.916919	-2.359233
H	-1.878696	2.576832	-0.468193
H	-3.772862	-2.825481	0.224805
H	1.781270	0.336358	-2.913057
H	0.163729	3.826128	-1.033477
H	2.002371	2.711733	-2.260402

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	1.719278
S2	C13	1.821870
S2	C15	1.744928
O3	C16	1.366306
O3	C15	1.355109
O4	C15	1.193656
N5	C17	1.323586
N5	N6	1.311180
N6	C25	1.309484
C7	H27	1.094657
C7	H26	1.095810
C7	C9	1.525815
C7	C8	1.524430
C8	H29	1.095971
C8	C10	1.523337
C8	H28	1.094829
C9	H30	1.093775
C9	C11	1.521844
C9	H31	1.095314
C10	H33	1.095946
C10	H32	1.095994
C10	C12	1.523573
C11	H34	1.094206
C11	H35	1.093910
C11	C13	1.519642
C12	H37	1.094654
C12	H36	1.094609
C12	C14	1.520704
C13	H39	1.090086
C13	H38	1.090720
C14	H42	1.092105
C14	H40	1.092152
C14	H41	1.091306
C16	C17	1.403621
C16	C21	1.367408
C17	C18	1.474588
C18	C19	1.393675
C18	C20	1.393808
C19	C22	1.387528
C19	H43	1.082637
C20	C23	1.385500
C20	H44	1.082399
C21	H45	1.081827
C21	C25	1.390071
C22	C24	1.387666
C22	H46	1.082279
C23	H47	1.082306
C23	C24	1.388759
C24	H48	1.082382

Solvation input


CPCM Dielectric	-0.02526939Eh
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	-1856.33272585	Eh
Nuclear Repulsion	2440.44862164	Eh
Electronic Energy	-4296.78134749	Eh
One Electron Energy	-7393.08164676	Eh
Two Electron Energy	3096.30029927	Eh
Potential Energy	-3706.93135394	Eh
Kinetic Energy	1850.59862809	Eh
Virial Ratio	2.00309851
Dispersion correction	-0.025038752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.98473	-81.42241	2.56232
y	28.15795	-29.51734	-1.35939
z	12.46488	-11.63240	0.83247
μ [Debye]			7.67035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33272585	Eh
Final Single Point Energy	-1856.3577646
CPCM Dielectric	-0.02526939	Eh
Nuclear Repulsion	2440.44862164	Eh
Dispersion correction	-0.025038752	Eh

Report data

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