cafenstrole_CONF6_octanol

Title:	cafenstrole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368509
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_CONF6_octanol
S	1.010532	0.711700	-1.449844
O	0.687586	2.073870	-1.053014
O	1.075812	0.403951	-2.870474
O	-3.986401	-2.105477	0.231123
N	-4.095062	0.115638	0.652590
N	-2.098292	-0.941754	-0.114773
N	-1.411781	0.153830	-0.444049
N	-0.154828	-1.678383	-0.754494
C	2.469871	0.149140	-0.601337
C	3.607210	-0.256074	-1.321343
C	2.447252	0.149023	0.807744
C	4.708391	-0.744444	0.800113
C	4.704075	-0.695845	-0.585073
C	3.574372	-0.310012	1.474011
C	-0.269272	-0.340499	-0.810853
C	3.765956	-0.244750	-2.817229
C	1.279176	0.572400	1.656583
C	-5.532788	0.007845	0.910297
C	-3.510892	1.426524	0.952114
C	-3.477034	-1.002944	0.281171
C	5.910818	-1.221044	1.553545
C	-1.326988	-2.036088	-0.311344
C	-5.855290	-0.402834	2.335175
C	-3.632065	2.406546	-0.199211
H	5.587974	-1.014697	-1.124704
H	3.562469	-0.327828	2.557769
H	-5.965529	0.985263	0.695260
H	-5.976847	-0.688298	0.200644
H	-4.053778	1.806353	1.819980
H	-2.477688	1.319352	1.268960
H	3.586206	0.736929	-3.251526
H	4.786694	-0.528375	-3.067193
H	3.101585	-0.952618	-3.309398
H	0.525877	-0.215085	1.722486
H	1.619050	0.758183	2.674149
H	0.790628	1.479099	1.310542
H	6.484562	-0.376029	1.940135
H	5.627693	-1.834506	2.409135
H	6.576095	-1.806301	0.920083
H	-1.655991	-3.043680	-0.117527
H	-5.485189	-1.402331	2.561465
H	-5.430071	0.292674	3.060347
H	-6.936082	-0.406878	2.479037
H	-3.076968	2.067486	-1.072250
H	-4.672820	2.556462	-0.490121
H	-3.232028	3.376159	0.099824

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	1.779356
S1	O3	1.455047
S1	O2	1.455086
S1	C15	1.775762
O4	C20	1.215540
N5	C18	1.464612
N5	C19	1.466080
N5	C20	1.330840
N6	C22	1.353188
N6	C20	1.435773
N6	N7	1.334176
N7	C15	1.297780
N8	C22	1.303186
N8	C15	1.343952
C9	C10	1.405755
C9	C11	1.409263
C10	C16	1.504328
C10	C13	1.392338
C11	C17	1.504718
C11	C14	1.387452
C12	C13	1.386045
C12	C14	1.388837
C12	C21	1.496876
C13	H25	1.083580
C14	H26	1.083970
C16	H31	1.088401
C16	H33	1.088438
C16	H32	1.088500
C17	H34	1.091758
C17	H35	1.088793
C17	H36	1.086520
C18	H27	1.090345
C18	H28	1.088766
C18	C23	1.517545
C19	H29	1.091873
C19	H30	1.085996
C19	C24	1.516798
C21	H39	1.089217
C21	H38	1.090197
C21	H37	1.092101
C22	H40	1.077520
C23	H41	1.089576
C23	H43	1.090332
C23	H42	1.091062
C24	H46	1.090688
C24	H45	1.090997
C24	H44	1.088711

Solvation input


CPCM Dielectric	-0.03683693Eh
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	-1465.94689346	Eh
Nuclear Repulsion	2353.48392637	Eh
Electronic Energy	-3819.43081983	Eh
One Electron Energy	-6681.34266085	Eh
Two Electron Energy	2861.91184102	Eh
Potential Energy	-2926.43519057	Eh
Kinetic Energy	1460.48829710	Eh
Virial Ratio	2.00373751
Dispersion correction	-0.023880811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68532	5.52718	-0.15815
y	4.46315	-4.64345	-0.18030
z	15.51051	-12.65908	2.85142
μ [Debye]			7.27334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94689346	Eh
Final Single Point Energy	-1465.97077427
CPCM Dielectric	-0.03683693	Eh
Nuclear Repulsion	2353.48392637	Eh
Dispersion correction	-0.023880811	Eh

Report data

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