cafenstrole_CONF38_octanol

Title:	cafenstrole_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368517
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_CONF38_octanol
S	1.184012	1.540570	0.070819
O	1.601990	2.506688	1.072854
O	0.731297	2.043453	-1.215832
O	-3.483337	-1.974348	1.222505
N	-3.950571	-0.454307	-0.398075
N	-1.978750	-0.327188	0.903638
N	-1.207592	0.320557	0.032277
N	-0.223130	0.240965	2.046479
C	2.439661	0.299572	-0.152244
C	2.462504	-0.432827	-1.354269
C	3.398129	0.086485	0.860503
C	4.525190	-1.492520	-0.614239
C	3.524007	-1.308728	-1.554842
C	4.425980	-0.807082	0.589337
C	-0.181328	0.641465	0.763660
C	1.421459	-0.381906	-2.439432
C	3.395145	0.708122	2.231483
C	-5.147827	-1.197893	-0.792953
C	-3.826100	0.887681	-0.974570
C	-3.215114	-0.981338	0.577320
C	5.660071	-2.435631	-0.862000
C	-1.368919	-0.379104	2.106702
C	-6.357018	-0.888873	0.072533
C	-3.242995	0.890380	-2.375062
H	3.560669	-1.868933	-2.481765
H	5.175160	-0.976391	1.354220
H	-5.355081	-0.938009	-1.831153
H	-4.928498	-2.264488	-0.779974
H	-4.833643	1.307868	-0.994270
H	-3.251456	1.530383	-0.313428
H	0.402877	-0.416941	-2.056553
H	1.512921	0.508952	-3.058305
H	1.548041	-1.244327	-3.091711
H	3.704929	1.751078	2.216771
H	2.421615	0.655392	2.714971
H	4.099580	0.169483	2.862960
H	5.551222	-3.340560	-0.260650
H	5.711954	-2.737662	-1.907002
H	6.615149	-1.984729	-0.590630
H	-1.798088	-0.855119	2.973850
H	-6.202432	-1.190569	1.108090
H	-6.601332	0.174275	0.058107
H	-7.225346	-1.429663	-0.305453
H	-2.227718	0.499032	-2.387076
H	-3.848474	0.302353	-3.065918
H	-3.215467	1.912725	-2.754220

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	O2	1.453329
S1	O3	1.453724
S1	C9	1.779463
S1	C15	1.775548
O4	C20	1.214198
N5	C18	1.463650
N5	C20	1.330434
N5	C19	1.465869
N6	N7	1.331739
N6	C20	1.436312
N6	C22	1.349797
N7	C15	1.300431
N8	C15	1.344534
N8	C22	1.304203
C9	C11	1.410576
C9	C10	1.407762
C10	C16	1.504642
C10	C13	1.390763
C11	C17	1.505333
C11	C14	1.388694
C12	C21	1.496262
C12	C14	1.388619
C12	C13	1.385958
C13	H25	1.083679
C14	H26	1.083966
C16	H31	1.088730
C16	H32	1.088576
C16	H33	1.088697
C17	H34	1.088090
C17	H35	1.088256
C17	H36	1.088634
C18	C23	1.518783
C18	H28	1.088990
C18	H27	1.090116
C19	H30	1.086458
C19	C24	1.517035
C19	H29	1.091828
C21	H39	1.090472
C21	H37	1.091955
C21	H38	1.089010
C22	H40	1.078296
C23	H41	1.089631
C23	H43	1.090560
C23	H42	1.090954
C24	H46	1.090737
C24	H44	1.088157
C24	H45	1.090717

Solvation input


CPCM Dielectric	-0.03598215Eh
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	-1465.94855489	Eh
Nuclear Repulsion	2356.65630996	Eh
Electronic Energy	-3822.60486485	Eh
One Electron Energy	-6687.76086234	Eh
Two Electron Energy	2865.15599749	Eh
Potential Energy	-2926.43889870	Eh
Kinetic Energy	1460.49034381	Eh
Virial Ratio	2.00373725
Dispersion correction	-0.023810707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84036	7.77179	-1.06857
y	-9.52810	7.68598	-1.84212
z	-11.54611	10.61613	-0.92999
μ [Debye]			5.90667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94855489	Eh
Final Single Point Energy	-1465.97236559
CPCM Dielectric	-0.03598215	Eh
Nuclear Repulsion	2356.65630996	Eh
Dispersion correction	-0.023810707	Eh

Report data

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