cafenstrole_CONF58_water

Title:	cafenstrole_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368453
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_CONF58_water
S	0.998548	1.252832	-1.022653
O	0.535670	2.285860	-0.103481
O	1.220548	1.621617	-2.415308
O	-4.083852	-1.729306	-1.504676
N	-3.996793	-0.564429	0.443721
N	-2.083791	-0.869764	-0.902369
N	-1.440306	0.258750	-0.614224
N	-0.073411	-1.189833	-1.662037
C	2.412618	0.420691	-0.340071
C	2.250178	-0.231408	0.897914
C	3.655678	0.456741	-0.998182
C	4.579955	-0.917143	0.793069
C	3.346379	-0.896663	1.428524
C	4.712076	-0.223480	-0.400506
C	-0.254525	0.002875	-1.076706
C	0.973699	-0.289768	1.691451
C	3.966293	1.186277	-2.276250
C	-5.458454	-0.570356	0.555336
C	-3.257667	-0.091434	1.615915
C	-3.483931	-1.085278	-0.665253
C	5.730961	-1.675661	1.373663
C	-1.258307	-1.721100	-1.537265
C	-6.126776	0.461872	-0.332757
C	-3.368132	1.402211	1.841342
H	3.229253	-1.407607	2.376753
H	5.677534	-0.202139	-0.891643
H	-5.837764	-1.570078	0.342146
H	-5.694149	-0.367777	1.598422
H	-3.671045	-0.624207	2.473644
H	-2.216856	-0.394565	1.552854
H	1.199174	-0.598670	2.710264
H	0.452918	0.661996	1.751362
H	0.281376	-1.031771	1.290354
H	3.458431	0.751880	-3.135004
H	3.705499	2.241351	-2.232387
H	5.035977	1.124589	-2.466145
H	5.729816	-2.704765	1.008510
H	6.685710	-1.233252	1.092927
H	5.675785	-1.718350	2.460523
H	-1.556136	-2.702767	-1.868692
H	-7.205372	0.427204	-0.179530
H	-5.785439	1.468925	-0.093880
H	-5.938764	0.279599	-1.390097
H	-4.402848	1.714765	1.986324
H	-2.817624	1.669462	2.743218
H	-2.950443	1.967929	1.011038

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	1.777068
S1	O2	1.458177
S1	O3	1.457661
S1	C15	1.770736
O4	C20	1.216268
N5	C20	1.328207
N5	C18	1.465928
N5	C19	1.464264
N6	C20	1.436336
N6	C22	1.345098
N6	N7	1.330656
N7	C15	1.298244
N8	C22	1.304527
N8	C15	1.340883
C9	C11	1.406985
C9	C10	1.408626
C10	C16	1.504163
C10	C13	1.387720
C11	C17	1.504049
C11	C14	1.391364
C12	C21	1.495745
C12	C14	1.386811
C12	C13	1.387780
C13	H25	1.083476
C14	H26	1.083411
C16	H33	1.091219
C16	H31	1.088228
C16	H32	1.086580
C17	H35	1.087713
C17	H36	1.088159
C17	H34	1.088156
C18	H28	1.088402
C18	H27	1.090307
C18	C23	1.516858
C19	C24	1.514594
C19	H30	1.085888
C19	H29	1.091067
C21	H39	1.089097
C21	H38	1.089075
C21	H37	1.091968
C22	H40	1.078061
C23	H42	1.089830
C23	H43	1.089284
C23	H41	1.089977
C24	H44	1.090572
C24	H46	1.088074
C24	H45	1.089891

Solvation input


CPCM Dielectric	-0.04901624Eh
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	-1465.94202249	Eh
Nuclear Repulsion	2366.38139390	Eh
Electronic Energy	-3832.32341639	Eh
One Electron Energy	-6707.06710320	Eh
Two Electron Energy	2874.74368681	Eh
Potential Energy	-2926.48491970	Eh
Kinetic Energy	1460.54289721	Eh
Virial Ratio	2.00369666
Dispersion correction	-0.024766723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59012	5.54050	-0.04962
y	-1.79099	-0.41762	-2.20861
z	16.79484	-13.56210	3.23274
μ [Debye]			9.95239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94202249	Eh
Final Single Point Energy	-1465.96678922
CPCM Dielectric	-0.04901624	Eh
Nuclear Repulsion	2366.3813939	Eh
Dispersion correction	-0.024766723	Eh

Report data

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