cafenstrole_CONF138_water

Title:	cafenstrole_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368473
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_CONF138_water
S	1.118209	1.124292	1.249944
O	1.492422	1.174420	2.655409
O	0.696185	2.372897	0.630839
O	-4.111978	-1.692445	0.959699
N	-3.787565	-0.419631	-0.890761
N	-2.050808	-0.822172	0.665271
N	-1.348754	0.302839	0.537688
N	-0.159003	-1.256728	1.638216
C	2.364487	0.314083	0.271563
C	3.393615	-0.425680	0.888505
C	2.241364	0.377005	-1.131867
C	4.227283	-1.015745	-1.326491
C	4.304846	-1.067969	0.057584
C	3.187016	-0.296474	-1.895490
C	-0.235368	-0.017493	1.127581
C	3.608543	-0.603143	2.366919
C	1.167426	1.108052	-1.890745
C	-5.221687	-0.447636	-1.198390
C	-2.916990	0.173771	-1.907009
C	-3.412989	-1.001831	0.242163
C	5.244245	-1.708273	-2.177202
C	-1.331915	-1.739259	1.338582
C	-6.043760	0.494818	-0.339459
C	-3.004503	1.685120	-1.971361
H	5.101036	-1.641937	0.516438
H	3.099227	-0.260983	-2.974753
H	-5.320050	-0.170499	-2.246111
H	-5.591874	-1.469877	-1.114066
H	-1.891611	-0.150488	-1.758051
H	-3.226346	-0.254490	-2.861746
H	3.889198	0.326258	2.858332
H	2.733477	-0.999227	2.876580
H	4.421323	-1.310014	2.520988
H	1.209676	0.815100	-2.937573
H	0.159306	0.891487	-1.541682
H	1.305702	2.186892	-1.849320
H	6.129406	-1.081203	-2.301291
H	5.573136	-2.643092	-1.724599
H	4.855541	-1.924103	-3.171310
H	-1.692122	-2.729798	1.565880
H	-7.086996	0.448195	-0.652328
H	-6.005434	0.231706	0.716671
H	-5.707265	1.525737	-0.448011
H	-2.691960	2.146799	-1.036476
H	-2.351644	2.050535	-2.764489
H	-4.016391	2.020744	-2.200699

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	1.779572
S1	O2	1.455294
S1	O3	1.456163
S1	C15	1.775054
O4	C20	1.216713
N5	C20	1.327698
N5	C18	1.467013
N5	C19	1.463826
N6	C20	1.437649
N6	C22	1.345810
N6	N7	1.332219
N7	C15	1.300083
N8	C22	1.303203
N8	C15	1.342491
C9	C11	1.410225
C9	C10	1.409600
C10	C13	1.390434
C10	C16	1.504458
C11	C14	1.389587
C11	C17	1.504549
C12	C14	1.386819
C12	C13	1.387230
C12	C21	1.495833
C13	H25	1.083469
C14	H26	1.083409
C16	H33	1.088125
C16	H32	1.087372
C16	H31	1.088136
C17	H35	1.088601
C17	H36	1.088454
C17	H34	1.087867
C18	H27	1.088209
C18	H28	1.090470
C18	C23	1.517164
C19	H29	1.085695
C19	C24	1.515248
C19	H30	1.091161
C21	H37	1.091845
C21	H38	1.089452
C21	H39	1.089001
C22	H40	1.078230
C23	H41	1.090139
C23	H43	1.089865
C23	H42	1.089086
C24	H46	1.090485
C24	H44	1.088504
C24	H45	1.090323

Solvation input


CPCM Dielectric	-0.04781206Eh
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	-1465.94152145	Eh
Nuclear Repulsion	2373.44351208	Eh
Electronic Energy	-3839.38503352	Eh
One Electron Energy	-6721.06019465	Eh
Two Electron Energy	2881.67516113	Eh
Potential Energy	-2926.45260655	Eh
Kinetic Energy	1460.51108510	Eh
Virial Ratio	2.00371818
Dispersion correction	-0.024863129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93838	5.77054	-0.16783
y	-0.87519	-0.98934	-1.86453
z	-20.63771	16.65786	-3.97985
μ [Debye]			11.17926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94152145	Eh
Final Single Point Energy	-1465.96638457
CPCM Dielectric	-0.04781206	Eh
Nuclear Repulsion	2373.44351208	Eh
Dispersion correction	-0.024863129	Eh

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