cafenstrole_CONF18_octanol

Title:	cafenstrole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368526
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_CONF18_octanol
S	1.190312	1.392361	-0.949341
O	0.921934	2.512376	-0.062391
O	1.304004	1.663461	-2.372763
O	-3.308793	-2.086716	0.791874
N	-3.898029	0.110714	0.872480
N	-1.919079	-0.610537	-0.194518
N	-1.174707	0.480467	-0.008220
N	-0.177841	-0.920308	-1.452857
C	2.570630	0.434040	-0.361286
C	3.511386	-0.102362	-1.260376
C	2.656953	0.196224	1.026979
C	4.665566	-1.118049	0.634354
C	4.545378	-0.864168	-0.722769
C	3.709798	-0.582451	1.487010
C	-0.155368	0.244250	-0.780633
C	3.514192	0.055951	-2.756655
C	1.698808	0.713676	2.065242
C	-5.033616	-0.184405	1.746414
C	-3.903323	1.423184	0.212190
C	-3.119105	-0.916036	0.534304
C	5.798699	-1.934461	1.170695
C	-1.300971	-1.448233	-1.052329
C	-6.302850	-0.537617	0.992289
C	-4.183899	1.365052	-1.278968
H	5.278972	-1.284037	-1.400934
H	3.780160	-0.779081	2.550508
H	-4.757546	-0.989875	2.424354
H	-5.195261	0.699248	2.364616
H	-4.692485	1.992875	0.699591
H	-2.976462	1.954742	0.414707
H	4.339424	-0.520485	-3.170741
H	2.598500	-0.309853	-3.217958
H	3.653255	1.090421	-3.065680
H	0.651979	0.523618	1.832256
H	1.904388	0.223795	3.015519
H	1.810003	1.786056	2.220969
H	5.471703	-2.590148	1.977965
H	6.254519	-2.549291	0.395655
H	6.579542	-1.288750	1.578744
H	-1.708859	-2.399889	-1.353994
H	-6.636785	0.281584	0.353935
H	-6.167219	-1.423460	0.371330
H	-7.104274	-0.746714	1.702119
H	-3.386064	0.885496	-1.846144
H	-5.113998	0.836884	-1.490074
H	-4.282860	2.380880	-1.663094

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	O2	1.453665
S1	C9	1.780299
S1	O3	1.453462
S1	C15	1.776929
O4	C20	1.213596
N5	C19	1.469214
N5	C20	1.332404
N5	C18	1.463015
N6	C20	1.436862
N6	C22	1.348937
N6	N7	1.333824
N7	C15	1.300566
N8	C22	1.304051
N8	C15	1.344837
C9	C10	1.407520
C9	C11	1.411130
C10	C16	1.504633
C10	C13	1.392304
C11	C17	1.504589
C11	C14	1.387965
C12	C14	1.388301
C12	C21	1.496055
C12	C13	1.385887
C13	H25	1.083678
C14	H26	1.083809
C16	H33	1.088560
C16	H32	1.088625
C16	H31	1.088464
C17	H34	1.089154
C17	H35	1.088702
C17	H36	1.089318
C18	H27	1.088393
C18	C23	1.518031
C18	H28	1.090479
C19	H29	1.088524
C19	H30	1.087492
C19	C24	1.518438
C21	H37	1.090200
C21	H39	1.092320
C21	H38	1.089254
C22	H40	1.078436
C23	H43	1.090807
C23	H42	1.090277
C23	H41	1.090916
C24	H44	1.090047
C24	H46	1.090529
C24	H45	1.090235

Solvation input


CPCM Dielectric	-0.03661068Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94651937	Eh
Nuclear Repulsion	2354.93782681	Eh
Electronic Energy	-3820.88434619	Eh
One Electron Energy	-6684.38586305	Eh
Two Electron Energy	2863.50151686	Eh
Potential Energy	-2926.43011705	Eh
Kinetic Energy	1460.48359768	Eh
Virial Ratio	2.00374049
Dispersion correction	-0.024013155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06277	9.06888	-0.99390
y	-3.49289	2.37063	-1.12226
z	6.94359	-5.68260	1.26099
μ [Debye]			4.97921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94651937	Eh
Final Single Point Energy	-1465.97053253
CPCM Dielectric	-0.03661068	Eh
Nuclear Repulsion	2354.93782681	Eh
Dispersion correction	-0.024013155	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License