cafenstrole_CONF77_octanol

Title:	cafenstrole_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368500
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_CONF77_octanol
S	1.174841	1.275026	-1.140266
O	0.755028	2.476797	-0.437780
O	1.584166	1.410121	-2.528382
O	-3.987899	-1.753252	-1.058361
N	-3.903228	-0.240607	0.625264
N	-2.024059	-0.698471	-0.761196
N	-1.316799	0.409776	-0.531639
N	-0.116091	-1.055421	-1.735177
C	2.391764	0.385124	-0.191213
C	2.282330	0.409383	1.213336
C	3.401893	-0.354368	-0.838999
C	4.269227	-0.989059	1.350118
C	3.236726	-0.283941	1.948900
C	4.322254	-1.018355	-0.036332
C	-0.193724	0.142067	-1.128941
C	1.207482	1.108148	2.001245
C	3.572941	-0.518624	-2.324749
C	-5.326042	-0.448448	0.904353
C	-3.188384	0.565854	1.615884
C	-3.393575	-0.928253	-0.393327
C	5.300709	-1.698707	2.169289
C	-1.290444	-1.564719	-1.494179
C	-5.586708	-1.651993	1.791536
C	-3.312088	2.056540	1.369794
H	3.161871	-0.274579	3.029878
H	5.105750	-1.590631	-0.519158
H	-5.688942	0.458412	1.388111
H	-5.870305	-0.536866	-0.034448
H	-3.622808	0.314303	2.585258
H	-2.146515	0.263777	1.672209
H	1.245927	0.768628	3.034766
H	1.343545	2.188214	2.008461
H	0.200777	0.906302	1.637811
H	4.347869	-1.260318	-2.510683
H	2.666186	-0.866258	-2.815839
H	3.883385	0.403873	-2.811878
H	4.968263	-1.847385	3.195852
H	5.546529	-2.672515	1.745340
H	6.227199	-1.121525	2.204568
H	-1.647463	-2.531264	-1.810390
H	-5.282805	-2.582000	1.312004
H	-5.060563	-1.568956	2.743802
H	-6.652709	-1.723129	2.010286
H	-2.851761	2.345810	0.426730
H	-4.355310	2.375451	1.356453
H	-2.813385	2.602775	2.171305

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	1.453500
S1	O2	1.453954
S1	C9	1.781440
S1	C15	1.776709
O4	C20	1.214955
N5	C18	1.464749
N5	C19	1.463800
N5	C20	1.330463
N6	C20	1.436559
N6	C22	1.351237
N6	N7	1.334588
N7	C15	1.299898
N8	C22	1.302524
N8	C15	1.344443
C9	C10	1.409015
C9	C11	1.409552
C10	C13	1.390189
C10	C16	1.504783
C11	C14	1.390042
C11	C17	1.504557
C12	C13	1.386286
C12	C14	1.387773
C12	C21	1.496194
C13	H25	1.083607
C14	H26	1.083737
C16	H33	1.089165
C16	H32	1.088627
C16	H31	1.088539
C17	H34	1.088667
C17	H35	1.088220
C17	H36	1.088426
C18	H27	1.090006
C18	C23	1.517749
C18	H28	1.088755
C19	C24	1.515918
C19	H30	1.086238
C19	H29	1.091645
C21	H39	1.092139
C21	H38	1.090166
C21	H37	1.089246
C22	H40	1.077804
C23	H42	1.091116
C23	H41	1.089597
C23	H43	1.090537
C24	H46	1.090641
C24	H44	1.088553
C24	H45	1.090960

Solvation input


CPCM Dielectric	-0.03694429Eh
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	-1465.94801818	Eh
Nuclear Repulsion	2364.28277619	Eh
Electronic Energy	-3830.23079438	Eh
One Electron Energy	-6702.71531747	Eh
Two Electron Energy	2872.48452309	Eh
Potential Energy	-2926.43255915	Eh
Kinetic Energy	1460.48454097	Eh
Virial Ratio	2.00374087
Dispersion correction	-0.024167000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54531	6.10235	-0.44296
y	-4.96268	3.26194	-1.70074
z	21.61270	-18.25616	3.35654
μ [Debye]			9.63039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94801818	Eh
Final Single Point Energy	-1465.97218518
CPCM Dielectric	-0.03694429	Eh
Nuclear Repulsion	2364.28277619	Eh
Dispersion correction	-0.024167000	Eh

Report data

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