cafenstrole_CONF90_octanol

Title:	cafenstrole_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368492
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_CONF90_octanol
S	1.428378	0.952397	1.759777
O	2.141028	0.285930	2.839082
O	1.310291	2.400715	1.820572
O	-4.318316	-0.382906	0.860823
N	-3.046458	-0.829003	-0.965237
N	-2.080983	-0.271852	1.121382
N	-0.936393	0.249168	0.680781
N	-0.828147	-0.131198	2.889689
C	2.041016	0.409607	0.179849
C	2.241713	-0.975827	0.012287
C	2.292191	1.322486	-0.859207
C	2.985841	-0.549499	-2.262527
C	2.709083	-1.419532	-1.215923
C	2.766930	0.804053	-2.062020
C	-0.227710	0.302756	1.769462
C	1.989077	-2.023405	1.061781
C	2.092826	2.812856	-0.808518
C	-4.237835	-0.868340	-1.818600
C	-1.792885	-1.273050	-1.577104
C	-3.243368	-0.501802	0.309936
C	3.516998	-1.066721	-3.562231
C	-2.007887	-0.477996	2.451652
C	-4.773111	0.505701	-2.175734
C	-1.183502	-0.249437	-2.514397
H	2.861223	-2.483194	-1.357555
H	2.966135	1.493579	-2.873598
H	-3.953035	-1.396222	-2.726999
H	-5.011577	-1.470855	-1.340875
H	-1.082419	-1.564166	-0.809242
H	-2.026394	-2.186335	-2.127485
H	1.013255	-1.946576	1.539705
H	2.035489	-3.009442	0.604138
H	2.739590	-1.994605	1.849808
H	2.339170	3.235090	-1.780685
H	1.064209	3.088572	-0.585543
H	2.732886	3.295362	-0.073202
H	3.383125	-0.347107	-4.368714
H	4.585906	-1.276924	-3.483560
H	3.028600	-1.997920	-3.849554
H	-2.814624	-0.890035	3.036464
H	-5.121760	1.053740	-1.301491
H	-4.016767	1.108291	-2.678628
H	-5.620294	0.397772	-2.854045
H	-0.260816	-0.648066	-2.937576
H	-1.849408	-0.017064	-3.346288
H	-0.945713	0.676655	-1.994332

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	1.454973
S1	C9	1.779359
S1	O3	1.454395
S1	C15	1.778976
O4	C20	1.213724
N5	C20	1.331127
N5	C18	1.466000
N5	C19	1.463900
N6	N7	1.332545
N6	C22	1.348131
N6	C20	1.436127
N7	C15	1.300127
N8	C15	1.343037
N8	C22	1.305347
C9	C11	1.405729
C9	C10	1.409888
C10	C13	1.387014
C10	C16	1.504221
C11	C17	1.504499
C11	C14	1.393165
C12	C21	1.496288
C12	C13	1.388860
C12	C14	1.385723
C13	H25	1.083782
C14	H26	1.083415
C16	H31	1.089285
C16	H32	1.088053
C16	H33	1.088616
C17	H35	1.088021
C17	H34	1.088152
C17	H36	1.087740
C18	H28	1.090836
C18	H27	1.088558
C18	C23	1.517252
C19	H30	1.091575
C19	H29	1.085874
C19	C24	1.515800
C21	H37	1.089119
C21	H38	1.092217
C21	H39	1.090054
C22	H40	1.078242
C23	H42	1.089988
C23	H43	1.090630
C23	H41	1.089130
C24	H46	1.088420
C24	H45	1.090629
C24	H44	1.090566

Solvation input


CPCM Dielectric	-0.04035864Eh
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	-1465.94609604	Eh
Nuclear Repulsion	2428.67753814	Eh
Electronic Energy	-3894.62363418	Eh
One Electron Energy	-6830.86611679	Eh
Two Electron Energy	2936.24248261	Eh
Potential Energy	-2926.45001803	Eh
Kinetic Energy	1460.50392199	Eh
Virial Ratio	2.00372623
Dispersion correction	-0.026866582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41690	2.86170	-0.55520
y	-6.90597	4.53321	-2.37276
z	-31.70606	27.23389	-4.47217
μ [Debye]			12.94535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94609604	Eh
Final Single Point Energy	-1465.97296262
CPCM Dielectric	-0.04035864	Eh
Nuclear Repulsion	2428.67753814	Eh
Dispersion correction	-0.026866582	Eh

Report data

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