cafenstrole_CONF80_octanol

Title:	cafenstrole_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368498
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_CONF80_octanol
S	1.142100	1.287869	-1.399081
O	0.800656	2.551997	-0.768400
O	1.594065	1.315712	-2.778563
O	-4.202401	-1.314149	-0.742150
N	-3.568839	-0.178973	1.117191
N	-2.103162	-0.502297	-0.718559
N	-1.278986	0.523547	-0.507410
N	-0.450653	-0.840585	-2.084408
C	2.265539	0.342546	-0.388136
C	3.069931	-0.649043	-0.989019
C	2.275159	0.554061	1.004341
C	3.971982	-1.180450	1.211756
C	3.911133	-1.380852	-0.160179
C	3.145219	-0.217183	1.767530
C	-0.313498	0.271273	-1.341546
C	3.099568	-1.010785	-2.450385
C	1.413386	1.527614	1.761873
C	-4.910158	-0.314437	1.687388
C	-2.548792	0.315590	2.043601
C	-3.384391	-0.689229	-0.097931
C	4.873553	-2.015074	2.065294
C	-1.599222	-1.305829	-1.678808
C	-5.127276	-1.648261	2.379702
C	-2.521487	1.828002	2.150033
H	4.536774	-2.144129	-0.608178
H	3.166246	-0.058896	2.839179
H	-5.036846	0.501846	2.398464
H	-5.651911	-0.160598	0.905413
H	-2.783975	-0.118156	3.017449
H	-1.571155	-0.076083	1.776504
H	3.682659	-1.921288	-2.576571
H	2.110683	-1.201953	-2.861585
H	3.569474	-0.238685	-3.056896
H	1.515849	1.335008	2.828344
H	1.707510	2.561042	1.587900
H	0.356052	1.439778	1.518654
H	4.458941	-3.016822	2.197076
H	5.856746	-2.134232	1.609451
H	5.007173	-1.581505	3.055403
H	-2.090714	-2.199173	-2.029042
H	-5.058147	-2.481947	1.681544
H	-4.401944	-1.809012	3.178452
H	-6.120392	-1.671417	2.829049
H	-2.250888	2.291746	1.203464
H	-3.487898	2.225614	2.463226
H	-1.788302	2.129842	2.898971

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	1.451902
S1	O2	1.453397
S1	C9	1.782627
S1	C15	1.776385
O4	C20	1.214365
N5	C19	1.464010
N5	C20	1.330753
N5	C18	1.463766
N6	C20	1.435852
N6	C22	1.349703
N6	N7	1.332744
N7	C15	1.300612
N8	C22	1.303907
N8	C15	1.344204
C9	C11	1.408483
C9	C10	1.411154
C10	C13	1.389295
C10	C16	1.505764
C11	C14	1.390784
C11	C17	1.504763
C12	C13	1.387829
C12	C21	1.495979
C12	C14	1.385751
C13	H25	1.083846
C14	H26	1.083480
C16	H33	1.088488
C16	H31	1.088547
C16	H32	1.087899
C17	H36	1.088497
C17	H35	1.088462
C17	H34	1.088557
C18	C23	1.518396
C18	H28	1.088737
C18	H27	1.089953
C19	H29	1.091708
C19	C24	1.516398
C19	H30	1.086519
C21	H39	1.089106
C21	H38	1.090257
C21	H37	1.092139
C22	H40	1.078096
C23	H41	1.089603
C23	H43	1.090288
C23	H42	1.090848
C24	H46	1.090677
C24	H45	1.090933
C24	H44	1.088244

Solvation input


CPCM Dielectric	-0.03738591Eh
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	-1465.94754517	Eh
Nuclear Repulsion	2383.57713506	Eh
Electronic Energy	-3849.52468023	Eh
One Electron Energy	-6741.03305773	Eh
Two Electron Energy	2891.50837750	Eh
Potential Energy	-2926.44778597	Eh
Kinetic Energy	1460.50024080	Eh
Virial Ratio	2.00372975
Dispersion correction	-0.024904721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.59369	3.40181	-0.19189
y	-7.39655	5.30830	-2.08825
z	25.71792	-21.91682	3.80109
μ [Debye]			11.03443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94754517	Eh
Final Single Point Energy	-1465.97244989
CPCM Dielectric	-0.03738591	Eh
Nuclear Repulsion	2383.57713506	Eh
Dispersion correction	-0.024904721	Eh

Report data

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