cafenstrole_CONF13_octanol

Title:	cafenstrole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368540
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_CONF13_octanol
S	1.376039	2.044516	0.378689
O	2.040835	2.543105	1.572771
O	1.213430	2.968612	-0.733479
O	-3.925941	-0.464015	1.596417
N	-2.964119	-1.328916	-0.264250
N	-2.040992	0.535654	0.885744
N	-0.809532	0.476707	0.377128
N	-1.048455	2.320514	1.632021
C	2.090858	0.505584	-0.144925
C	2.278296	0.225790	-1.509001
C	2.414761	-0.432099	0.857233
C	3.171351	-1.955009	-0.880942
C	2.830476	-1.010680	-1.835443
C	2.947155	-1.647900	0.455667
C	-0.267233	1.557985	0.848339
C	1.925402	1.123198	-2.664010
C	2.217484	-0.229244	2.334539
C	-3.969010	-2.393352	-0.307950
C	-2.096294	-1.249783	-1.441865
C	-3.052504	-0.473370	0.751998
C	3.760156	-3.274379	-1.269188
C	-2.164731	1.645519	1.646082
C	-5.257939	-1.962710	-0.984879
C	-0.900446	-2.179263	-1.360269
H	2.987065	-1.242454	-2.882273
H	3.193055	-2.381066	1.215170
H	-3.522891	-3.227473	-0.849818
H	-4.163227	-2.751119	0.702095
H	-2.717607	-1.522633	-2.297097
H	-1.784878	-0.224687	-1.618326
H	2.134806	0.599895	-3.595142
H	0.870924	1.393948	-2.674305
H	2.504728	2.044179	-2.671447
H	2.360815	-1.178061	2.847696
H	2.934729	0.476889	2.748296
H	1.221048	0.123405	2.598220
H	3.739276	-3.423411	-2.347642
H	4.799490	-3.346816	-0.942847
H	3.221816	-4.099923	-0.801936
H	-3.067066	1.912021	2.172282
H	-5.755404	-1.162812	-0.437235
H	-5.079236	-1.619646	-2.005146
H	-5.945311	-2.807720	-1.037729
H	-0.258629	-1.933300	-0.516211
H	-1.209589	-3.221035	-1.261744
H	-0.309968	-2.098851	-2.273487

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	1.775795
S1	O2	1.454777
S1	O3	1.455099
S1	C15	1.776971
O4	C20	1.214917
N5	C19	1.464978
N5	C20	1.331364
N5	C18	1.464493
N6	C22	1.351009
N6	N7	1.333664
N6	C20	1.434982
N7	C15	1.298187
N8	C15	1.343844
N8	C22	1.304564
C9	C10	1.405034
C9	C11	1.410136
C10	C16	1.504633
C10	C13	1.392956
C11	C17	1.504161
C11	C14	1.386676
C12	C14	1.389641
C12	C13	1.385289
C12	C21	1.496049
C13	H25	1.083555
C14	H26	1.083902
C16	H32	1.088731
C16	H31	1.088441
C16	H33	1.088062
C17	H35	1.088237
C17	H36	1.089391
C17	H34	1.088176
C18	H27	1.090138
C18	C23	1.518230
C18	H28	1.088994
C19	H30	1.085790
C19	H29	1.091741
C19	C24	1.516787
C21	H37	1.088903
C21	H38	1.091770
C21	H39	1.090714
C22	H40	1.078016
C23	H43	1.090557
C23	H42	1.091134
C23	H41	1.089597
C24	H45	1.091130
C24	H46	1.090457
C24	H44	1.088513

Solvation input


CPCM Dielectric	-0.03866496Eh
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	-1465.94701145	Eh
Nuclear Repulsion	2422.66764905	Eh
Electronic Energy	-3888.61466049	Eh
One Electron Energy	-6818.97328445	Eh
Two Electron Energy	2930.35862396	Eh
Potential Energy	-2926.45303177	Eh
Kinetic Energy	1460.50602033	Eh
Virial Ratio	2.00372542
Dispersion correction	-0.026346994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.96490	3.23113	-0.73376
y	-28.02453	23.84288	-4.18165
z	-15.24566	13.12586	-2.11981
μ [Debye]			12.06167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94701145	Eh
Final Single Point Energy	-1465.97335844
CPCM Dielectric	-0.03866496	Eh
Nuclear Repulsion	2422.66764905	Eh
Dispersion correction	-0.026346994	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License