cafenstrole_CONF85_water

Title:	cafenstrole_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368437
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_CONF85_water
S	1.390136	2.043395	0.399830
O	2.019422	2.489196	1.636265
O	1.349941	3.003952	-0.694466
O	-4.006375	-0.259845	1.426970
N	-3.100835	-1.064947	-0.489272
N	-2.120305	0.737006	0.704284
N	-0.868776	0.604273	0.268838
N	-1.079748	2.475808	1.495482
C	2.031266	0.464540	-0.103493
C	2.277249	0.173731	-1.456761
C	2.211046	-0.502853	0.906911
C	2.943607	-2.077852	-0.794896
C	2.740414	-1.104091	-1.760042
C	2.665102	-1.757378	0.527542
C	-0.303211	1.659208	0.767587
C	2.072911	1.101554	-2.622466
C	1.944976	-0.294698	2.373118
C	-4.033163	-2.198382	-0.474163
C	-2.248361	-0.943482	-1.674772
C	-3.152508	-0.250280	0.559360
C	3.455001	-3.435659	-1.158613
C	-2.226225	1.856893	1.445493
C	-3.646872	-3.290502	0.506816
C	-1.108262	-1.941432	-1.710060
H	2.938428	-1.345635	-2.797383
H	2.798757	-2.511605	1.294033
H	-5.042002	-1.837537	-0.272044
H	-4.047932	-2.602317	-1.484699
H	-2.901655	-1.101885	-2.533738
H	-1.878343	0.072001	-1.768429
H	1.040296	1.435603	-2.709413
H	2.707558	1.983445	-2.572144
H	2.321971	0.574618	-3.541356
H	2.710819	0.323568	2.837434
H	0.978987	0.160221	2.587136
H	1.957899	-1.259095	2.875896
H	2.935451	-4.216890	-0.604158
H	3.342814	-3.636586	-2.222783
H	4.515812	-3.523054	-0.915993
H	-3.142220	2.179278	1.912783
H	-2.651348	-3.679657	0.295167
H	-3.667414	-2.946323	1.539950
H	-4.354293	-4.115619	0.421888
H	-0.534896	-1.799129	-2.626485
H	-0.433465	-1.814998	-0.864702
H	-1.472945	-2.969158	-1.709436

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	O3	1.456629
S1	C9	1.776841
S1	O2	1.457227
S1	C15	1.774900
O4	C20	1.217344
N5	C19	1.465222
N5	C20	1.328902
N5	C18	1.467698
N6	C22	1.347129
N6	N7	1.331749
N6	C20	1.435681
N7	C15	1.296727
N8	C22	1.303827
N8	C15	1.341520
C9	C10	1.405849
C9	C11	1.410350
C10	C16	1.503821
C10	C13	1.392598
C11	C17	1.504621
C11	C14	1.387055
C12	C14	1.388924
C12	C13	1.386003
C12	C21	1.495812
C13	H25	1.083342
C14	H26	1.083619
C16	H31	1.088780
C16	H32	1.087677
C16	H33	1.088141
C17	H35	1.088986
C17	H34	1.088282
C17	H36	1.087665
C18	H27	1.090329
C18	C23	1.517981
C18	H28	1.088377
C19	H29	1.090737
C19	H30	1.084846
C19	C24	1.515578
C21	H38	1.088768
C21	H39	1.091706
C21	H37	1.089805
C22	H40	1.077654
C23	H42	1.089150
C23	H41	1.089635
C23	H43	1.090172
C24	H44	1.090336
C24	H45	1.089021
C24	H46	1.090511

Solvation input


CPCM Dielectric	-0.04808385Eh
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	-1465.94131514	Eh
Nuclear Repulsion	2434.43635303	Eh
Electronic Energy	-3900.37766817	Eh
One Electron Energy	-6842.56469986	Eh
Two Electron Energy	2942.18703169	Eh
Potential Energy	-2926.47680112	Eh
Kinetic Energy	1460.53548599	Eh
Virial Ratio	2.00370127
Dispersion correction	-0.026678590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82691	0.88367	-0.94324
y	-30.83197	26.44338	-4.38858
z	-12.58422	10.19508	-2.38914
μ [Debye]			12.92507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94131514	Eh
Final Single Point Energy	-1465.96799373
CPCM Dielectric	-0.04808385	Eh
Nuclear Repulsion	2434.43635303	Eh
Dispersion correction	-0.026678590	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License