cafenstrole_CONF108_water

Title:	cafenstrole_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368480
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_CONF108_water
S	1.157164	1.023668	1.337862
O	1.431074	0.882922	2.761119
O	0.832972	2.355945	0.846643
O	-4.180417	-1.568106	0.930262
N	-4.084514	0.330584	-0.324980
N	-2.157515	-0.615909	0.666533
N	-1.410318	0.482953	0.761697
N	-0.163551	-1.358427	1.105646
C	2.428624	0.279764	0.344153
C	3.500364	-0.419536	0.933529
C	2.291082	0.380051	-1.054082
C	4.321837	-0.932944	-1.305293
C	4.426523	-1.002359	0.077178
C	3.249787	-0.240335	-1.846488
C	-0.241351	-0.021943	1.016794
C	3.742302	-0.608676	2.405646
C	1.186125	1.105153	-1.771573
C	-5.540428	0.325305	-0.491201
C	-3.325617	1.134737	-1.296952
C	-3.571903	-0.648585	0.417767
C	5.341933	-1.594874	-2.176653
C	-1.398624	-1.707356	0.880016
C	-6.012376	-0.502301	-1.672271
C	-2.602962	0.320685	-2.354670
H	5.258970	-1.542048	0.512982
H	3.148063	-0.180303	-2.923387
H	-5.998608	-0.025996	0.430844
H	-5.846962	1.363807	-0.612825
H	-4.060231	1.775329	-1.780541
H	-2.639453	1.800372	-0.781285
H	2.936819	-1.160203	2.887369
H	4.655492	-1.184353	2.540841
H	3.869206	0.332222	2.935354
H	1.222776	0.857939	-2.830341
H	0.188993	0.841455	-1.423199
H	1.289317	2.185375	-1.685258
H	6.324248	-1.140245	-2.039808
H	5.443024	-2.651521	-1.926364
H	5.080774	-1.519524	-3.230696
H	-1.779403	-2.715238	0.846486
H	-7.101640	-0.487261	-1.713285
H	-5.642496	-0.105622	-2.617770
H	-5.694487	-1.541448	-1.587632
H	-2.121087	1.002159	-3.056316
H	-1.823654	-0.321450	-1.944454
H	-3.294714	-0.305823	-2.917019

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	1.776925
S1	O2	1.456193
S1	O3	1.456488
S1	C15	1.775452
O4	C20	1.215919
N5	C18	1.465381
N5	C19	1.472181
N5	C20	1.331621
N6	C20	1.436470
N6	C22	1.346383
N6	N7	1.332238
N7	C15	1.298645
N8	C22	1.303098
N8	C15	1.341692
C9	C11	1.408558
C9	C10	1.408904
C10	C13	1.389529
C10	C16	1.503807
C11	C14	1.389929
C11	C17	1.503827
C12	C14	1.386323
C12	C13	1.388166
C12	C21	1.496000
C13	H25	1.083585
C14	H26	1.083357
C16	H32	1.087933
C16	H31	1.088596
C16	H33	1.087191
C17	H35	1.088657
C17	H36	1.088567
C17	H34	1.087864
C18	H28	1.089606
C18	H27	1.087892
C18	C23	1.517430
C19	H30	1.086188
C19	H29	1.088060
C19	C24	1.517787
C21	H37	1.091035
C21	H38	1.090581
C21	H39	1.088526
C22	H40	1.077935
C23	H42	1.090016
C23	H43	1.089974
C23	H41	1.090140
C24	H44	1.090375
C24	H46	1.089619
C24	H45	1.089925

Solvation input


CPCM Dielectric	-0.04706311Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94163894	Eh
Nuclear Repulsion	2372.44110425	Eh
Electronic Energy	-3838.38274319	Eh
One Electron Energy	-6719.09142621	Eh
Two Electron Energy	2880.70868302	Eh
Potential Energy	-2926.47323440	Eh
Kinetic Energy	1460.53159546	Eh
Virial Ratio	2.00370416
Dispersion correction	-0.025200257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33599	4.91140	-0.42459
y	-3.78595	2.67006	-1.11590
z	-23.14180	19.35783	-3.78396
μ [Debye]			10.08549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94163894	Eh
Final Single Point Energy	-1465.9668392
CPCM Dielectric	-0.04706311	Eh
Nuclear Repulsion	2372.44110425	Eh
Dispersion correction	-0.025200257	Eh

Report data

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