cafenstrole_CONF23_octanol

Title:	cafenstrole_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368523
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_CONF23_octanol
S	1.069039	1.394353	-0.020526
O	1.231429	2.428097	0.990909
O	0.642308	1.801859	-1.350795
O	-3.643297	-2.087416	1.060643
N	-4.248146	-0.074138	0.207879
N	-2.034466	-0.509676	0.916016
N	-1.372675	0.293477	0.082426
N	-0.029113	-0.404259	1.741433
C	2.511600	0.356538	-0.112143
C	3.678851	0.682600	0.602334
C	2.446769	-0.783615	-0.939342
C	4.729730	-1.325413	-0.302529
C	4.762288	-0.183070	0.481294
C	3.564927	-1.602872	-1.005651
C	-0.190158	0.323474	0.623977
C	3.889246	1.890027	1.474297
C	1.247526	-1.199075	-1.746057
C	-5.580823	-0.586005	-0.125794
C	-4.041626	1.364822	0.040478
C	-3.389908	-0.948972	0.724292
C	5.928248	-2.213942	-0.417764
C	-1.211179	-0.935803	1.895388
C	-5.610635	-1.448670	-1.374548
C	-3.878630	1.782109	-1.408056
H	5.669148	0.052123	1.025773
H	3.521393	-2.486951	-1.631112
H	-5.985443	-1.132234	0.727572
H	-6.220866	0.283376	-0.267070
H	-4.916520	1.854949	0.471596
H	-3.194016	1.694307	0.634180
H	3.228620	1.901673	2.338911
H	4.912109	1.882746	1.846556
H	3.747620	2.824711	0.934721
H	0.424230	-1.543402	-1.117737
H	0.868107	-0.405557	-2.385423
H	1.516003	-2.036398	-2.387824
H	5.643194	-3.261938	-0.508071
H	6.509675	-1.960785	-1.307474
H	6.589077	-2.111819	0.442448
H	-1.519133	-1.605220	2.683018
H	-5.029198	-2.362680	-1.259628
H	-6.640886	-1.739642	-1.585782
H	-5.231922	-0.907560	-2.242209
H	-3.016101	1.300943	-1.867607
H	-4.763593	1.544727	-2.000433
H	-3.730873	2.861246	-1.461820

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	O2	1.455334
S1	C9	1.779448
S1	O3	1.455258
S1	C15	1.774188
O4	C20	1.213834
N5	C19	1.463311
N5	C20	1.329883
N5	C18	1.466074
N6	C20	1.437693
N6	C22	1.348538
N6	N7	1.333377
N7	C15	1.300970
N8	C15	1.343220
N8	C22	1.305190
C9	C10	1.406865
C9	C11	1.410110
C10	C13	1.392074
C10	C16	1.504149
C11	C14	1.387752
C11	C17	1.503855
C12	C13	1.385780
C12	C14	1.388571
C12	C21	1.496398
C13	H25	1.083590
C14	H26	1.083832
C16	H32	1.088521
C16	H31	1.088173
C16	H33	1.088501
C17	H34	1.091404
C17	H36	1.088602
C17	H35	1.087391
C18	C23	1.518047
C18	H27	1.091016
C18	H28	1.088778
C19	H30	1.086041
C19	H29	1.091571
C19	C24	1.516228
C21	H37	1.089820
C21	H39	1.089536
C21	H38	1.092579
C22	H40	1.078571
C23	H42	1.091193
C23	H43	1.090440
C23	H41	1.089353
C24	H46	1.090532
C24	H44	1.089341
C24	H45	1.091064

Solvation input


CPCM Dielectric	-0.03722204Eh
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	-1465.94720731	Eh
Nuclear Repulsion	2352.42042898	Eh
Electronic Energy	-3818.36763629	Eh
One Electron Energy	-6679.46044942	Eh
Two Electron Energy	2861.09281312	Eh
Potential Energy	-2926.43314217	Eh
Kinetic Energy	1460.48593486	Eh
Virial Ratio	2.00373935
Dispersion correction	-0.023851554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07184	6.34092	-0.73092
y	-5.38120	4.16832	-1.21288
z	-9.74077	9.66593	-0.07484
μ [Debye]			3.60444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94720731	Eh
Final Single Point Energy	-1465.97105887
CPCM Dielectric	-0.03722204	Eh
Nuclear Repulsion	2352.42042898	Eh
Dispersion correction	-0.023851554	Eh

Report data

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