cafenstrole_CONF16_water

Title:	cafenstrole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368466
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_CONF16_water
S	1.621086	0.092674	1.911266
O	1.752389	-1.169239	2.627130
O	2.233185	1.267397	2.518476
O	-4.245664	-0.228671	0.996665
N	-3.034661	-0.401041	-0.922163
N	-2.040649	0.244038	1.113233
N	-0.811109	-0.191611	0.854888
N	-0.806867	1.163545	2.648871
C	2.096897	-0.045996	0.203362
C	2.589490	-1.251973	-0.322824
C	1.921736	1.098260	-0.603530
C	2.703975	-0.186113	-2.514028
C	2.884955	-1.280619	-1.683945
C	2.225519	0.990888	-1.952405
C	-0.124754	0.397131	1.785801
C	2.834649	-2.523163	0.441771
C	1.427567	2.434970	-0.123002
C	-4.188789	-0.937683	-1.646602
C	-1.930338	0.067090	-1.767986
C	-3.205842	-0.146088	0.371766
C	3.023412	-0.260176	-3.973551
C	-2.025686	1.041587	2.196552
C	-5.151569	0.131575	-2.129462
C	-1.007720	-1.038485	-2.241301
H	3.261900	-2.203807	-2.107352
H	2.077842	1.857478	-2.585827
H	-3.794556	-1.495918	-2.495482
H	-4.699664	-1.662387	-1.014639
H	-2.391870	0.551075	-2.630856
H	-1.369372	0.849031	-1.262403
H	3.256876	-3.265085	-0.232938
H	3.539882	-2.389282	1.259210
H	1.918888	-2.942248	0.854091
H	0.459310	2.393487	0.374925
H	2.128676	2.907012	0.562396
H	1.307529	3.100347	-0.975193
H	3.018800	-1.287796	-4.333365
H	2.311817	0.315523	-4.564798
H	4.014553	0.152520	-4.172113
H	-2.905675	1.516264	2.599714
H	-5.959170	-0.335831	-2.692981
H	-5.596341	0.682647	-1.301836
H	-4.659558	0.844453	-2.791820
H	-0.471911	-1.498455	-1.413451
H	-1.553410	-1.817901	-2.774441
H	-0.275115	-0.623046	-2.933839

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	1.778359
S1	O3	1.457170
S1	O2	1.456752
S1	C15	1.776624
O4	C20	1.215956
N5	C20	1.329871
N5	C18	1.464516
N5	C19	1.467683
N6	C20	1.435147
N6	C22	1.345321
N6	N7	1.329775
N7	C15	1.297806
N8	C22	1.305751
N8	C15	1.340731
C9	C11	1.411056
C9	C10	1.404956
C10	C16	1.503540
C10	C13	1.393115
C11	C17	1.503963
C11	C14	1.386822
C12	C13	1.385545
C12	C21	1.495905
C12	C14	1.389126
C13	H25	1.083345
C14	H26	1.083517
C16	H32	1.087881
C16	H31	1.088097
C16	H33	1.088236
C17	H34	1.089575
C17	H35	1.088186
C17	H36	1.087826
C18	H28	1.088837
C18	H27	1.089790
C18	C23	1.517700
C19	H30	1.087073
C19	H29	1.091695
C19	C24	1.515766
C21	H37	1.088802
C21	H38	1.089665
C21	H39	1.091836
C22	H40	1.078072
C23	H43	1.090407
C23	H42	1.089251
C23	H41	1.090065
C24	H45	1.090644
C24	H46	1.090371
C24	H44	1.088117

Solvation input


CPCM Dielectric	-0.05045544Eh
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	-1465.94231327	Eh
Nuclear Repulsion	2436.47585023	Eh
Electronic Energy	-3902.41816350	Eh
One Electron Energy	-6846.34409932	Eh
Two Electron Energy	2943.92593582	Eh
Potential Energy	-2926.47148444	Eh
Kinetic Energy	1460.52917118	Eh
Virial Ratio	2.00370629
Dispersion correction	-0.027468861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.87036	4.76012	-1.11023
y	-3.48049	3.63221	0.15171
z	-32.95068	27.59649	-5.35419
μ [Debye]			13.90412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94231327	Eh
Final Single Point Energy	-1465.96978213
CPCM Dielectric	-0.05045544	Eh
Nuclear Repulsion	2436.47585023	Eh
Dispersion correction	-0.027468861	Eh

Report data

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