cafenstrole_CONF16_octanol

Title:	cafenstrole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF16_octanol
S	1.637311	0.101471	1.898941
O	1.799704	-1.173113	2.579550
O	2.214806	1.276414	2.532253
O	-4.271910	0.008046	0.948628
N	-3.081297	-0.444662	-0.928719
N	-2.039613	0.267712	1.079733
N	-0.809955	-0.178952	0.825440
N	-0.801031	1.152935	2.630722
C	2.118516	0.017123	0.187572
C	2.586407	-1.178040	-0.383890
C	1.970103	1.193865	-0.574902
C	2.737479	-0.029144	-2.531178
C	2.888758	-1.159623	-1.743635
C	2.279367	1.133906	-1.926020
C	-0.115881	0.383183	1.769242
C	2.796358	-2.483181	0.332777
C	1.504980	2.521565	-0.042344
C	-4.293138	-0.889528	-1.619515
C	-1.907016	-0.269044	-1.786154
C	-3.222895	-0.074611	0.342550
C	3.078491	-0.049039	-3.988129
C	-2.020368	1.055695	2.175706
C	-5.100995	0.253687	-2.207065
C	-1.151409	-1.558924	-2.037917
H	3.250208	-2.072982	-2.201103
H	2.156565	2.028971	-2.524562
H	-3.974176	-1.567740	-2.411092
H	-4.901824	-1.479520	-0.936074
H	-2.275754	0.132339	-2.732173
H	-1.249099	0.493775	-1.379176
H	3.187572	-3.215871	-0.370947
H	3.513187	-2.400929	1.147336
H	1.872048	-2.886889	0.742167
H	0.560160	2.476299	0.499192
H	2.240597	2.969418	0.624086
H	1.354281	3.209676	-0.872080
H	3.020810	-1.055005	-4.401828
H	2.413398	0.595959	-4.562200
H	4.096055	0.312945	-4.150423
H	-2.896739	1.533945	2.582263
H	-5.954502	-0.145697	-2.756062
H	-5.484359	0.917854	-1.433099
H	-4.510508	0.847131	-2.906597
H	-0.760924	-1.982513	-1.114741
H	-1.782365	-2.307993	-2.518725
H	-0.310493	-1.365006	-2.705066

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.779735
S1	O3	1.454330
S1	O2	1.454017
S1	C15	1.780412
O4	C20	1.214329
N5	C20	1.331583
N5	C19	1.464572
N5	C18	1.464126
N6	C20	1.435542
N6	C22	1.349979
N6	N7	1.332754
N7	C15	1.299422
N8	C22	1.305097
N8	C15	1.343167
C9	C11	1.410005
C9	C10	1.404957
C10	C16	1.503690
C10	C13	1.393076
C11	C17	1.504242
C11	C14	1.387357
C12	C13	1.386035
C12	C21	1.496460
C12	C14	1.388801
C13	H25	1.083581
C14	H26	1.083732
C16	H32	1.088171
C16	H31	1.088628
C16	H33	1.088545
C17	H34	1.089952
C17	H35	1.088960
C17	H36	1.088425
C18	H28	1.088890
C18	H27	1.090093
C18	C23	1.518153
C19	C24	1.515954
C19	H30	1.086452
C19	H29	1.091800
C21	H37	1.089239
C21	H38	1.089921
C21	H39	1.092158
C22	H40	1.077979
C23	H43	1.090961
C23	H42	1.089545
C23	H41	1.090587
C24	H45	1.091048
C24	H46	1.090794
C24	H44	1.088191

Solvation input


CPCM Dielectric	-0.03971911Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94657719	Eh
Nuclear Repulsion	2427.70989070	Eh
Electronic Energy	-3893.65646788	Eh
One Electron Energy	-6828.85228357	Eh
Two Electron Energy	2935.19581568	Eh
Potential Energy	-2926.44225055	Eh
Kinetic Energy	1460.49567337	Eh
Virial Ratio	2.00373223
Dispersion correction	-0.026717058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97424	4.95938	-1.01486
y	-4.51033	4.39851	-0.11182
z	-32.50538	27.52570	-4.97969
μ [Debye]			12.92067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94657719	Eh
Final Single Point Energy	-1465.97329424
CPCM Dielectric	-0.03971911	Eh
Nuclear Repulsion	2427.7098907	Eh
Dispersion correction	-0.026717058	Eh

Report data

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