cafenstrole_CONF14_octanol

Title:	cafenstrole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368534
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_CONF14_octanol
S	1.279308	2.097136	-0.555296
O	1.349536	3.029976	0.558158
O	1.706450	2.577463	-1.860274
O	-4.363015	0.132531	-0.068415
N	-2.863021	-1.339252	0.782264
N	-2.190689	0.621185	-0.384948
N	-0.929861	0.680309	0.043461
N	-1.268875	2.173879	-1.595545
C	2.059802	0.543305	-0.177412
C	2.069466	-0.429694	-1.197581
C	2.590559	0.281392	1.097301
C	3.148146	-1.970888	0.342950
C	2.614168	-1.671508	-0.903396
C	3.129903	-0.983970	1.316156
C	-0.427452	1.609930	-0.713409
C	1.535234	-0.235971	-2.590704
C	2.631408	1.236334	2.258247
C	-3.945787	-2.128455	1.374099
C	-1.543004	-1.973478	0.824362
C	-3.222131	-0.233531	0.132885
C	3.743765	-3.316067	0.616518
C	-2.381730	1.534637	-1.361224
C	-4.572509	-3.105440	0.395355
C	-0.815677	-1.747500	2.134979
H	2.615957	-2.431575	-1.676034
H	3.541523	-1.203443	2.294220
H	-3.517520	-2.668668	2.218436
H	-4.698655	-1.459038	1.786888
H	-1.712536	-3.041732	0.676083
H	-0.937809	-1.650952	-0.017520
H	0.521854	0.161748	-2.626999
H	2.166776	0.430832	-3.175305
H	1.512529	-1.195661	-3.102955
H	3.100900	0.742495	3.107083
H	3.210867	2.131710	2.041758
H	1.638475	1.551569	2.574197
H	3.724429	-3.556463	1.678866
H	3.217310	-4.103429	0.077601
H	4.786864	-3.347167	0.293868
H	-3.321688	1.680170	-1.868393
H	-5.060453	-2.592298	-0.432811
H	-3.831908	-3.792758	-0.016217
H	-5.327224	-3.703937	0.906725
H	-1.384877	-2.135584	2.981101
H	0.140961	-2.271049	2.118408
H	-0.621062	-0.690855	2.309220

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	1.454693
S1	O2	1.454270
S1	C9	1.779426
S1	C15	1.781965
O4	C20	1.214965
N5	C20	1.331643
N5	C19	1.465080
N5	C18	1.464750
N6	C22	1.350558
N6	N7	1.332936
N6	C20	1.436163
N7	C15	1.299793
N8	C15	1.343203
N8	C22	1.304601
C9	C11	1.405416
C9	C10	1.409810
C10	C16	1.504568
C10	C13	1.387569
C11	C17	1.503788
C11	C14	1.392814
C12	C14	1.386171
C12	C21	1.496365
C12	C13	1.388575
C13	H25	1.083824
C14	H26	1.083609
C16	H31	1.089237
C16	H32	1.088683
C16	H33	1.088082
C17	H34	1.088495
C17	H36	1.088629
C17	H35	1.088273
C18	H27	1.090022
C18	C23	1.518295
C18	H28	1.088726
C19	H30	1.085840
C19	H29	1.091739
C19	C24	1.515845
C21	H39	1.092303
C21	H37	1.089379
C21	H38	1.089736
C22	H40	1.077925
C23	H43	1.090547
C23	H42	1.091003
C23	H41	1.089616
C24	H44	1.091110
C24	H45	1.090658
C24	H46	1.088455

Solvation input


CPCM Dielectric	-0.03934852Eh
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	-1465.94654021	Eh
Nuclear Repulsion	2425.22627188	Eh
Electronic Energy	-3891.17281209	Eh
One Electron Energy	-6823.89381534	Eh
Two Electron Energy	2932.72100325	Eh
Potential Energy	-2926.43168109	Eh
Kinetic Energy	1460.48514088	Eh
Virial Ratio	2.00373944
Dispersion correction	-0.026472466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18275	0.06742	-0.11532
y	-31.31748	26.39035	-4.92714
z	11.44744	-10.22609	1.22135
μ [Debye]			12.90615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94654021	Eh
Final Single Point Energy	-1465.97301268
CPCM Dielectric	-0.03934852	Eh
Nuclear Repulsion	2425.22627188	Eh
Dispersion correction	-0.026472466	Eh

Report data

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