cafenstrole_CONF43_octanol

Title:	cafenstrole_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368515
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_CONF43_octanol
S	1.165761	1.249455	-1.085930
O	0.851711	2.407628	-0.265520
O	1.515948	1.462355	-2.480194
O	-3.714314	-2.056901	-0.052455
N	-3.763762	-0.098855	1.089276
N	-2.080245	-0.583626	-0.519257
N	-1.166119	0.304920	-0.131815
N	-0.562830	-0.647583	-2.071563
C	2.403419	0.244160	-0.287193
C	3.195968	-0.621910	-1.067404
C	2.577508	0.343010	1.107489
C	4.459112	-1.194858	0.935797
C	4.213899	-1.316560	-0.424443
C	3.618223	-0.380522	1.679120
C	-0.290438	0.230117	-1.091104
C	3.027323	-0.895149	-2.538023
C	1.720216	1.136038	2.056939
C	-4.915154	-0.559112	1.869174
C	-3.434182	1.319207	1.250188
C	-3.262097	-0.959387	0.207074
C	5.596589	-1.920944	1.581930
C	-1.699539	-1.153808	-1.682878
C	-6.238729	-0.342975	1.157903
C	-2.564439	1.592210	2.461380
H	4.831853	-1.984043	-1.013664
H	3.766122	-0.309027	2.750271
H	-4.781759	-1.608722	2.126183
H	-4.901984	-0.007389	2.809221
H	-2.977870	1.710056	0.345803
H	-4.385513	1.844266	1.355345
H	3.404663	-0.081233	-3.154885
H	3.595543	-1.787005	-2.797088
H	1.993375	-1.077508	-2.823699
H	1.933524	0.815738	3.075463
H	1.922756	2.204234	2.004667
H	0.654440	0.991549	1.891285
H	6.518973	-1.342560	1.493853
H	5.417363	-2.086037	2.643713
H	5.776898	-2.886925	1.110477
H	-2.276776	-1.904282	-2.198016
H	-7.058379	-0.658154	1.804441
H	-6.397814	0.708743	0.915891
H	-6.302171	-0.919847	0.235597
H	-2.378927	2.663345	2.546242
H	-3.047093	1.269107	3.384856
H	-1.602778	1.088569	2.383661

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	O3	1.453248
S1	O2	1.453638
S1	C9	1.783367
S1	C15	1.777524
O4	C20	1.215069
N5	C19	1.464724
N5	C20	1.330588
N5	C18	1.464848
N6	C20	1.437194
N6	C22	1.350577
N6	N7	1.332386
N7	C15	1.301018
N8	C22	1.303628
N8	C15	1.343821
C9	C11	1.408977
C9	C10	1.409589
C10	C13	1.390008
C10	C16	1.505264
C11	C14	1.390449
C11	C17	1.505091
C12	C14	1.386639
C12	C13	1.387513
C12	C21	1.496176
C13	H25	1.083781
C14	H26	1.083674
C16	H33	1.088078
C16	H32	1.088759
C16	H31	1.088744
C17	H36	1.088208
C17	H34	1.088799
C17	H35	1.088484
C18	C23	1.518049
C18	H27	1.088820
C18	H28	1.090073
C19	H30	1.091685
C19	H29	1.085770
C19	C24	1.515906
C21	H37	1.092281
C21	H39	1.089908
C21	H38	1.089386
C22	H40	1.077859
C23	H41	1.090493
C23	H43	1.089704
C23	H42	1.090866
C24	H44	1.090388
C24	H46	1.088341
C24	H45	1.090944

Solvation input


CPCM Dielectric	-0.03566069Eh
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	-1465.94757198	Eh
Nuclear Repulsion	2359.76968274	Eh
Electronic Energy	-3825.71725472	Eh
One Electron Energy	-6693.87114647	Eh
Two Electron Energy	2868.15389175	Eh
Potential Energy	-2926.43175210	Eh
Kinetic Energy	1460.48418012	Eh
Virial Ratio	2.00374081
Dispersion correction	-0.023896619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26094	5.48279	-0.77815
y	-3.01746	1.92708	-1.09039
z	19.26848	-16.79741	2.47106
μ [Debye]			7.14450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94757198	Eh
Final Single Point Energy	-1465.9714686
CPCM Dielectric	-0.03566069	Eh
Nuclear Repulsion	2359.76968274	Eh
Dispersion correction	-0.023896619	Eh

Report data

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