cafenstrole_CONF101_octanol

Title:	cafenstrole_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368553
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_CONF101_octanol
S	1.161278	1.700766	0.745934
O	1.591950	2.223224	2.032054
O	0.756834	2.651517	-0.277279
O	-4.198607	-0.700520	1.682556
N	-3.927815	-0.127192	-0.503473
N	-2.119235	-0.139698	1.015773
N	-1.366081	0.802121	0.447457
N	-0.206089	-0.289527	2.029544
C	2.342645	0.536437	0.096952
C	2.153476	0.066685	-1.221173
C	3.401366	0.071523	0.898421
C	4.127314	-1.332478	-0.959705
C	3.057533	-0.864617	-1.711863
C	4.276193	-0.851891	0.330905
C	-0.240815	0.665900	1.084667
C	1.052373	0.489849	-2.155252
C	3.688194	0.464177	2.322183
C	-5.369938	-0.202019	-0.740147
C	-3.072789	-0.119304	-1.698783
C	-3.514890	-0.347862	0.743992
C	5.076450	-2.340248	-1.528518
C	-1.413443	-0.778208	1.972383
C	-5.842676	-1.580995	-1.162194
C	-2.307038	-1.410287	-1.928203
H	2.918258	-1.236795	-2.720362
H	5.101253	-1.213225	0.932983
H	-5.892424	0.120365	0.158150
H	-5.602083	0.529799	-1.514452
H	-3.747070	0.044701	-2.537633
H	-2.401340	0.735705	-1.680372
H	1.216029	1.495076	-2.541024
H	1.028925	-0.186086	-3.008078
H	0.061631	0.470681	-1.705615
H	4.525169	-0.127205	2.689115
H	3.966031	1.512049	2.417149
H	2.844474	0.280566	2.984530
H	5.512715	-1.987371	-2.464146
H	5.890232	-2.561023	-0.839465
H	4.562954	-3.277586	-1.750426
H	-1.814446	-1.578010	2.574529
H	-5.610676	-2.332351	-0.407053
H	-6.924353	-1.569936	-1.301369
H	-5.394722	-1.892740	-2.106314
H	-1.545386	-1.600058	-1.171687
H	-2.976813	-2.270175	-1.955297
H	-1.797502	-1.356072	-2.890862

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	1.781142
S1	O3	1.454121
S1	O2	1.453460
S1	C15	1.775261
O4	C20	1.213565
N5	C20	1.332431
N5	C18	1.463329
N5	C19	1.469659
N6	C20	1.437028
N6	N7	1.333134
N6	C22	1.349422
N7	C15	1.300314
N8	C15	1.344187
N8	C22	1.303756
C9	C10	1.412057
C9	C11	1.406907
C10	C16	1.504659
C10	C13	1.387595
C11	C17	1.504508
C11	C14	1.392871
C12	C21	1.496666
C12	C14	1.385209
C12	C13	1.388909
C13	H25	1.083967
C14	H26	1.083413
C16	H33	1.088168
C16	H31	1.089075
C16	H32	1.088462
C17	H35	1.088231
C17	H36	1.088246
C17	H34	1.088531
C18	H28	1.090411
C18	H27	1.088054
C18	C23	1.517623
C19	H29	1.088679
C19	H30	1.087301
C19	C24	1.518435
C21	H38	1.088934
C21	H37	1.090985
C21	H39	1.091569
C22	H40	1.078456
C23	H41	1.090228
C23	H42	1.090650
C23	H43	1.090509
C24	H44	1.090157
C24	H45	1.090294
C24	H46	1.090540

Solvation input


CPCM Dielectric	-0.03885781Eh
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	-1465.94634853	Eh
Nuclear Repulsion	2378.13935479	Eh
Electronic Energy	-3844.08570332	Eh
One Electron Energy	-6730.25273384	Eh
Two Electron Energy	2886.16703052	Eh
Potential Energy	-2926.43557023	Eh
Kinetic Energy	1460.48922170	Eh
Virial Ratio	2.00373651
Dispersion correction	-0.025358513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85238	4.41008	-0.44230
y	-17.82447	14.72662	-3.09786
z	-19.62486	16.80821	-2.81664
μ [Debye]			10.70149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94634853	Eh
Final Single Point Energy	-1465.97170705
CPCM Dielectric	-0.03885781	Eh
Nuclear Repulsion	2378.13935479	Eh
Dispersion correction	-0.025358513	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License