cafenstrole_CONF45_octanol

Title:	cafenstrole_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368513
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_CONF45_octanol
S	1.094541	1.117594	-1.060338
O	0.743284	2.283100	-0.263602
O	1.279102	1.308488	-2.489910
O	-4.021987	-1.944507	-0.910291
N	-4.152739	-0.077943	0.364225
N	-2.101577	-0.820929	-0.589325
N	-1.413249	0.320052	-0.512750
N	-0.087734	-1.352119	-1.208551
C	2.481575	0.268215	-0.347005
C	2.545213	0.190003	1.058409
C	3.481310	-0.292929	-1.163069
C	4.692473	-0.931829	0.855331
C	3.660007	-0.412424	1.624207
C	4.574131	-0.871152	-0.524478
C	-0.226990	-0.054854	-0.887702
C	1.493464	0.697194	2.007189
C	3.482223	-0.353290	-2.666413
C	-5.604388	-0.236877	0.473127
C	-3.577833	0.962564	1.217938
C	-3.513884	-0.978307	-0.377403
C	5.876322	-1.581074	1.500023
C	-1.291718	-1.813827	-1.016739
C	-6.013039	-1.193560	1.577700
C	-3.641065	2.342963	0.594555
H	3.720812	-0.475001	2.704378
H	5.359514	-1.296494	-1.137961
H	-6.017445	0.753078	0.665015
H	-6.007730	-0.558700	-0.485302
H	-4.153995	0.949589	2.144871
H	-2.560568	0.706663	1.498711
H	1.520613	1.781260	2.103257
H	0.478886	0.418121	1.725502
H	1.673492	0.277926	2.995246
H	3.619467	0.624411	-3.124375
H	4.308571	-0.982046	-2.992786
H	2.567172	-0.784357	-3.067670
H	6.162657	-1.068287	2.417756
H	5.649942	-2.615434	1.766232
H	6.738166	-1.597043	0.834512
H	-1.616149	-2.832167	-1.155599
H	-5.658834	-2.205973	1.388251
H	-5.630117	-0.872827	2.547165
H	-7.100575	-1.228665	1.648980
H	-4.667354	2.632094	0.363857
H	-3.242894	3.079787	1.292793
H	-3.056392	2.396461	-0.321998

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	1.454845
S1	C9	1.775993
S1	O3	1.454022
S1	C15	1.775072
O4	C20	1.214776
N5	C18	1.464379
N5	C19	1.463556
N5	C20	1.329964
N6	C22	1.350704
N6	C20	1.436764
N6	N7	1.334727
N7	C15	1.299367
N8	C22	1.303665
N8	C15	1.343590
C9	C11	1.407236
C9	C10	1.409026
C10	C16	1.504527
C10	C13	1.387736
C11	C17	1.504556
C11	C14	1.391545
C12	C13	1.388142
C12	C21	1.496210
C12	C14	1.386203
C13	H25	1.083689
C14	H26	1.083561
C16	H32	1.089311
C16	H33	1.088325
C16	H31	1.088653
C17	H34	1.088331
C17	H36	1.088184
C17	H35	1.088441
C18	H27	1.089701
C18	H28	1.088504
C18	C23	1.517340
C19	C24	1.515951
C19	H30	1.085885
C19	H29	1.091483
C21	H38	1.091795
C21	H37	1.089574
C21	H39	1.089006
C22	H40	1.077754
C23	H41	1.089189
C23	H43	1.090435
C23	H42	1.090578
C24	H45	1.090406
C24	H46	1.088473
C24	H44	1.090911

Solvation input


CPCM Dielectric	-0.03665999Eh
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	-1465.94811324	Eh
Nuclear Repulsion	2348.55346070	Eh
Electronic Energy	-3814.50157394	Eh
One Electron Energy	-6671.54957833	Eh
Two Electron Energy	2857.04800439	Eh
Potential Energy	-2926.45749729	Eh
Kinetic Energy	1460.50938404	Eh
Virial Ratio	2.00372386
Dispersion correction	-0.023578990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79594	6.41804	-0.37790
y	-1.61938	0.33947	-1.27991
z	16.39239	-13.61136	2.78103
μ [Debye]			7.84057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94811324	Eh
Final Single Point Energy	-1465.97169223
CPCM Dielectric	-0.03665999	Eh
Nuclear Repulsion	2348.5534607	Eh
Dispersion correction	-0.023578990	Eh

Report data

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