cafenstrole_CONF141_water

Title:	cafenstrole_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368470
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_CONF141_water
S	1.108674	1.112372	1.254643
O	1.459549	1.150209	2.666755
O	0.690085	2.365367	0.641635
O	-4.113424	-1.710596	0.951465
N	-3.805950	-0.420274	-0.889575
N	-2.054845	-0.836808	0.646106
N	-1.359128	0.294011	0.535439
N	-0.150918	-1.284263	1.589138
C	2.370929	0.314243	0.286656
C	3.418620	-0.395322	0.909895
C	2.240768	0.355213	-1.115862
C	4.239372	-1.019972	-1.300558
C	4.331482	-1.040064	0.084427
C	3.189724	-0.320905	-1.874847
C	-0.238232	-0.034852	1.106109
C	3.653971	-0.530742	2.389689
C	1.159731	1.069873	-1.879890
C	-5.242263	-0.447930	-1.186487
C	-2.944173	0.183815	-1.906632
C	-3.420904	-1.013772	0.233756
C	5.244937	-1.743926	-2.138758
C	-1.325080	-1.765006	1.291752
C	-6.059462	0.484210	-0.312262
C	-3.038574	1.695128	-1.959201
H	5.142972	-1.589058	0.547196
H	3.096632	-0.301309	-2.953937
H	-5.348926	-0.160865	-2.230697
H	-5.609876	-1.471584	-1.109348
H	-1.916737	-0.137169	-1.765520
H	-3.257236	-0.238787	-2.862579
H	2.800797	-0.951855	2.916183
H	4.497158	-1.198896	2.551457
H	3.898923	0.420505	2.857625
H	1.207044	0.773491	-2.925639
H	0.153456	0.842762	-1.532283
H	1.284588	2.150522	-1.842554
H	5.012630	-1.670144	-3.199647
H	6.245805	-1.338527	-1.983679
H	5.285734	-2.801122	-1.873528
H	-1.678932	-2.761870	1.500568
H	-7.104819	0.438831	-0.618056
H	-6.012956	0.210242	0.740744
H	-5.725339	1.516570	-0.413046
H	-2.725076	2.151219	-1.021920
H	-2.390070	2.069511	-2.751469
H	-4.052643	2.028101	-2.182512

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	1.779690
S1	O2	1.455543
S1	O3	1.456363
S1	C15	1.775483
O4	C20	1.216657
N5	C20	1.327544
N5	C18	1.466941
N5	C19	1.463553
N6	C20	1.437869
N6	C22	1.345722
N6	N7	1.332299
N7	C15	1.300086
N8	C22	1.303153
N8	C15	1.342374
C9	C11	1.409141
C9	C10	1.410520
C10	C13	1.389391
C10	C16	1.504500
C11	C14	1.390579
C11	C17	1.504367
C12	C14	1.385736
C12	C13	1.388190
C12	C21	1.495944
C13	H25	1.083543
C14	H26	1.083275
C16	H32	1.087917
C16	H31	1.087400
C16	H33	1.088042
C17	H35	1.088577
C17	H36	1.088479
C17	H34	1.087967
C18	H27	1.088190
C18	H28	1.090393
C18	C23	1.516894
C19	H29	1.085619
C19	C24	1.515171
C19	H30	1.091071
C21	H38	1.090933
C21	H39	1.090722
C21	H37	1.088529
C22	H40	1.078218
C23	H41	1.090110
C23	H43	1.089754
C23	H42	1.089056
C24	H46	1.090447
C24	H44	1.088483
C24	H45	1.090142

Solvation input


CPCM Dielectric	-0.04811306Eh
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	-1465.94163316	Eh
Nuclear Repulsion	2372.39531797	Eh
Electronic Energy	-3838.33695114	Eh
One Electron Energy	-6718.97868402	Eh
Two Electron Energy	2880.64173288	Eh
Potential Energy	-2926.45433039	Eh
Kinetic Energy	1460.51269722	Eh
Virial Ratio	2.00371714
Dispersion correction	-0.024830798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94978	5.79105	-0.15873
y	-0.75953	-1.09710	-1.85663
z	-20.39581	16.41837	-3.97744
μ [Debye]			11.16434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94163316	Eh
Final Single Point Energy	-1465.96646396
CPCM Dielectric	-0.04811306	Eh
Nuclear Repulsion	2372.39531797	Eh
Dispersion correction	-0.024830798	Eh

Report data

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