cafenstrole_CONF9_water

Title:	cafenstrole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368434
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_CONF9_water
S	1.101332	1.272408	-0.989251
O	0.689760	2.318197	-0.059870
O	1.340416	1.643321	-2.378468
O	-4.064726	-1.616708	-1.498557
N	-4.103676	-0.128812	0.215660
N	-2.101204	-0.671377	-0.932510
N	-1.400502	0.425204	-0.650671
N	-0.082723	-1.132751	-1.597597
C	2.473310	0.370200	-0.311995
C	2.269564	-0.310498	0.902845
C	3.728084	0.386921	-0.949213
C	4.577576	-1.068356	0.814257
C	3.334866	-1.028794	1.429479
C	4.751612	-0.344944	-0.357229
C	-0.214965	0.086850	-1.055733
C	0.980408	-0.345099	1.677475
C	4.079926	1.147725	-2.198112
C	-5.559472	-0.255015	0.323743
C	-3.463688	0.581192	1.327213
C	-3.515247	-0.835776	-0.743297
C	5.714404	-1.830007	1.419219
C	-1.299150	-1.592066	-1.502504
C	-5.993290	-1.458731	1.139268
C	-3.507193	2.089036	1.179736
H	3.184142	-1.568551	2.356849
H	5.724550	-0.343950	-0.834363
H	-5.921976	0.661526	0.788058
H	-5.993313	-0.285779	-0.674139
H	-4.004206	0.285387	2.228093
H	-2.444985	0.231424	1.467641
H	0.466614	0.611416	1.717934
H	0.288403	-1.088496	1.278012
H	1.188576	-0.639313	2.704497
H	3.586349	0.745861	-3.081008
H	3.833737	2.205233	-2.129937
H	5.152906	1.075270	-2.364429
H	5.360655	-2.627080	2.071454
H	6.353100	-2.268884	0.653532
H	6.340693	-1.168423	2.021056
H	-1.635799	-2.566957	-1.814796
H	-5.578868	-1.428743	2.147650
H	-7.079542	-1.464485	1.229283
H	-5.691384	-2.395368	0.672209
H	-2.927549	2.426770	0.322916
H	-4.529537	2.451806	1.067839
H	-3.091896	2.552500	2.074590

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	1.776226
S1	O2	1.458360
S1	O3	1.457622
S1	C15	1.772740
O4	C20	1.217456
N5	C18	1.465248
N5	C19	1.466029
N5	C20	1.328776
N6	C20	1.436087
N6	C22	1.347536
N6	N7	1.331505
N7	C15	1.297712
N8	C22	1.303728
N8	C15	1.341093
C9	C10	1.407373
C9	C11	1.407403
C10	C13	1.388582
C10	C16	1.504384
C11	C17	1.504116
C11	C14	1.390569
C12	C13	1.387224
C12	C21	1.496151
C12	C14	1.387801
C13	H25	1.083545
C14	H26	1.083636
C16	H32	1.091366
C16	H33	1.088425
C16	H31	1.086528
C17	H35	1.087925
C17	H36	1.088208
C17	H34	1.088402
C18	H27	1.089516
C18	C23	1.517304
C18	H28	1.088546
C19	H30	1.086192
C19	C24	1.515663
C19	H29	1.091442
C21	H38	1.089414
C21	H39	1.091851
C21	H37	1.088979
C22	H40	1.077623
C23	H41	1.090632
C23	H43	1.089303
C23	H42	1.089990
C24	H45	1.090555
C24	H46	1.089970
C24	H44	1.088206

Solvation input


CPCM Dielectric	-0.04737230Eh
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	-1465.94249514	Eh
Nuclear Repulsion	2357.49191480	Eh
Electronic Energy	-3823.43440994	Eh
One Electron Energy	-6689.33727250	Eh
Two Electron Energy	2865.90286256	Eh
Potential Energy	-2926.46518760	Eh
Kinetic Energy	1460.52269246	Eh
Virial Ratio	2.00371087
Dispersion correction	-0.024174122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.35482	6.05720	-0.29763
y	-4.30236	2.41584	-1.88652
z	18.01548	-14.96806	3.04742
μ [Debye]			9.14141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94249514	Eh
Final Single Point Energy	-1465.96666926
CPCM Dielectric	-0.0473723	Eh
Nuclear Repulsion	2357.4919148	Eh
Dispersion correction	-0.024174122	Eh

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