cafenstrole_CONF71_octanol

Title:	cafenstrole_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368503
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_CONF71_octanol
S	1.121979	1.215877	-1.418434
O	0.786533	2.494956	-0.813839
O	1.525115	1.208457	-2.813876
O	-4.235829	-1.322992	-0.724931
N	-3.626984	-0.127000	1.105916
N	-2.116977	-0.557739	-0.665170
N	-1.310767	0.492468	-0.511359
N	-0.417925	-0.986635	-1.945204
C	2.289452	0.316561	-0.416436
C	3.148818	-0.627463	-1.018119
C	2.277019	0.516692	0.977893
C	4.056407	-1.132373	1.187649
C	4.018550	-1.322331	-0.186890
C	3.175149	-0.218966	1.743978
C	-0.316893	0.183891	-1.291817
C	3.205775	-0.979181	-2.481026
C	1.361849	1.443433	1.732016
C	-4.989011	-0.191006	1.638012
C	-2.611740	0.349126	2.046831
C	-3.421520	-0.694743	-0.079744
C	5.019899	-1.900222	2.036530
C	-1.575213	-1.430683	-1.540180
C	-5.281552	-1.487201	2.373559
C	-2.536543	1.861226	2.136926
H	4.684901	-2.050367	-0.634786
H	3.174073	-0.074320	2.817809
H	-5.105472	0.656797	2.313447
H	-5.700083	-0.038778	0.826927
H	-2.877680	-0.065126	3.021564
H	-1.641149	-0.076037	1.803875
H	3.858778	-1.840664	-2.611496
H	2.232653	-1.245635	-2.889694
H	3.610896	-0.169784	-3.086340
H	1.450170	1.240006	2.798054
H	1.619985	2.490096	1.578452
H	0.313027	1.320269	1.467039
H	4.791992	-1.800258	3.096872
H	5.011226	-2.961465	1.785235
H	6.040702	-1.544419	1.882019
H	-2.047661	-2.355465	-1.831116
H	-6.286961	-1.451254	2.794125
H	-5.228698	-2.350229	1.710186
H	-4.585968	-1.646639	3.199185
H	-1.801836	2.146046	2.891352
H	-2.239807	2.306045	1.189068
H	-3.492335	2.295285	2.435475

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	1.452526
S1	O2	1.453995
S1	C9	1.782067
S1	C15	1.775213
O4	C20	1.214110
N5	C19	1.463809
N5	C20	1.330540
N5	C18	1.463674
N6	C20	1.436428
N6	C22	1.349512
N6	N7	1.332879
N7	C15	1.300815
N8	C22	1.304047
N8	C15	1.344341
C9	C11	1.408673
C9	C10	1.411281
C10	C13	1.389322
C10	C16	1.505671
C11	C14	1.390941
C11	C17	1.505020
C12	C14	1.385796
C12	C13	1.388119
C12	C21	1.496164
C13	H25	1.083822
C14	H26	1.083530
C16	H31	1.088847
C16	H32	1.088565
C16	H33	1.088876
C17	H36	1.088765
C17	H35	1.088907
C17	H34	1.088862
C18	C23	1.518793
C18	H28	1.089337
C18	H27	1.090204
C19	H29	1.091986
C19	C24	1.516647
C19	H30	1.087124
C21	H38	1.090624
C21	H39	1.092020
C21	H37	1.089155
C22	H40	1.078458
C23	H42	1.089805
C23	H41	1.090420
C23	H43	1.091291
C24	H44	1.090906
C24	H46	1.091365
C24	H45	1.088279

Solvation input


CPCM Dielectric	-0.03795125Eh
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	-1465.94789619	Eh
Nuclear Repulsion	2380.00511126	Eh
Electronic Energy	-3845.95300744	Eh
One Electron Energy	-6733.93388490	Eh
Two Electron Energy	2887.98087746	Eh
Potential Energy	-2926.42987905	Eh
Kinetic Energy	1460.48198287	Eh
Virial Ratio	2.00374254
Dispersion correction	-0.024893993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48192	3.36585	-0.11607
y	-6.15445	4.20445	-1.95000
z	25.48112	-21.63154	3.84958
μ [Debye]			10.97257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94789619	Eh
Final Single Point Energy	-1465.97279018
CPCM Dielectric	-0.03795125	Eh
Nuclear Repulsion	2380.00511126	Eh
Dispersion correction	-0.024893993	Eh

Report data

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