cafenstrole_CONF83_octanol

Title:	cafenstrole_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368496
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_CONF83_octanol
S	1.125848	1.264335	-1.349568
O	0.789677	2.513499	-0.685667
O	1.548446	1.323706	-2.738499
O	-4.259681	-1.241503	-0.774203
N	-3.603591	-0.189262	1.126891
N	-2.126373	-0.517130	-0.691656
N	-1.302217	0.507032	-0.474362
N	-0.449247	-0.879190	-2.019716
C	2.276700	0.312432	-0.377105
C	3.106712	-0.636871	-1.010450
C	2.285729	0.481324	1.021131
C	4.038382	-1.202826	1.169702
C	3.974481	-1.366194	-0.207367
C	3.182392	-0.285739	1.757698
C	-0.322386	0.240589	-1.287539
C	3.131656	-0.960421	-2.480677
C	1.394835	1.401291	1.810996
C	-4.958230	-0.272427	1.674214
C	-2.569054	0.210504	2.082104
C	-3.425446	-0.673227	-0.099623
C	5.000307	-2.003881	1.988800
C	-1.608318	-1.334012	-1.631740
C	-5.258168	-1.614455	2.317801
C	-2.474459	1.712012	2.270171
H	4.618652	-2.098753	-0.679813
H	3.199844	-0.163687	2.834132
H	-5.051479	0.525063	2.411382
H	-5.678861	-0.050894	0.888369
H	-2.827523	-0.263174	3.031363
H	-1.607476	-0.209375	1.798391
H	3.565002	-0.157096	-3.073642
H	3.745614	-1.845772	-2.636106
H	2.144416	-1.177294	-2.883519
H	0.341770	1.301567	1.554954
H	1.492542	1.165948	2.869309
H	1.667626	2.447604	1.684297
H	4.951372	-3.063208	1.734182
H	6.027030	-1.679549	1.807362
H	4.804590	-1.901285	3.055202
H	-2.099324	-2.228585	-1.980141
H	-5.234359	-2.426065	1.591069
H	-4.547648	-1.845826	3.112659
H	-6.253507	-1.594319	2.762716
H	-3.422498	2.135927	2.604597
H	-1.730788	1.938908	3.035197
H	-2.180495	2.213778	1.350261

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	1.453012
S1	O2	1.454024
S1	C9	1.782208
S1	C15	1.774623
O4	C20	1.214061
N5	C19	1.463732
N5	C20	1.330524
N5	C18	1.463395
N6	C20	1.436127
N6	C22	1.348864
N6	N7	1.332425
N7	C15	1.300891
N8	C22	1.304160
N8	C15	1.343905
C9	C11	1.408428
C9	C10	1.411107
C10	C13	1.389200
C10	C16	1.505614
C11	C14	1.391014
C11	C17	1.504632
C12	C14	1.385463
C12	C13	1.388197
C12	C21	1.495965
C13	H25	1.083884
C14	H26	1.083472
C16	H32	1.088554
C16	H33	1.088099
C16	H31	1.088452
C17	H34	1.088324
C17	H36	1.088687
C17	H35	1.088558
C18	C23	1.518291
C18	H28	1.089008
C18	H27	1.090001
C19	H29	1.091911
C19	H30	1.086933
C19	C24	1.516194
C21	H37	1.090596
C21	H38	1.091912
C21	H39	1.089057
C22	H40	1.078300
C23	H41	1.089687
C23	H43	1.090438
C23	H42	1.090949
C24	H45	1.090776
C24	H44	1.091019
C24	H46	1.088310

Solvation input


CPCM Dielectric	-0.03782355Eh
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	-1465.94780026	Eh
Nuclear Repulsion	2381.47123220	Eh
Electronic Energy	-3847.41903246	Eh
One Electron Energy	-6736.84509024	Eh
Two Electron Energy	2889.42605778	Eh
Potential Energy	-2926.44592779	Eh
Kinetic Energy	1460.49812752	Eh
Virial Ratio	2.00373138
Dispersion correction	-0.024919815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.32616	3.20870	-0.11746
y	-7.59566	5.42651	-2.16916
z	25.41912	-21.65275	3.76637
μ [Debye]			11.05159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94780026	Eh
Final Single Point Energy	-1465.97272008
CPCM Dielectric	-0.03782355	Eh
Nuclear Repulsion	2381.4712322	Eh
Dispersion correction	-0.024919815	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License