cafenstrole_CONF96_octanol

Title:	cafenstrole_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368488
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_CONF96_octanol
S	1.081768	1.082092	-1.459185
O	0.786812	2.405423	-0.933539
O	1.335219	0.958183	-2.885020
O	-4.190961	-1.563754	-0.510997
N	-3.961360	0.293636	0.777976
N	-2.165393	-0.590972	-0.502306
N	-1.405791	0.504528	-0.568505
N	-0.308938	-1.266813	-1.404054
C	2.363588	0.294206	-0.507970
C	3.291208	-0.566219	-1.129909
C	2.385441	0.521820	0.881800
C	4.337193	-0.922319	1.044031
C	4.264978	-1.143903	-0.324383
C	3.384071	-0.099658	1.623532
C	-0.317548	0.045241	-1.109783
C	3.321677	-0.942903	-2.586295
C	1.409737	1.373094	1.648721
C	-5.389535	0.269569	1.102405
C	-3.120247	1.146541	1.629445
C	-3.531075	-0.649128	-0.060724
C	5.416413	-1.559514	1.861428
C	-1.494266	-1.644547	-1.017555
C	-5.719133	-0.561192	2.329268
C	-2.248192	0.380865	2.608725
H	4.988511	-1.804980	-0.787102
H	3.409057	0.063759	2.694400
H	-5.695810	1.304508	1.256178
H	-5.943032	-0.092385	0.238555
H	-2.525346	1.820796	1.019977
H	-3.813204	1.773576	2.187689
H	4.078522	-1.710685	-2.736680
H	2.373162	-1.351209	-2.930541
H	3.577592	-0.104101	-3.230402
H	1.512062	1.163951	2.712108
H	1.599582	2.435996	1.506563
H	0.369396	1.189013	1.387123
H	6.377792	-1.076630	1.674406
H	5.211965	-1.485027	2.928524
H	5.535057	-2.613859	1.609740
H	-1.899892	-2.641602	-1.075062
H	-5.409856	-1.599432	2.207177
H	-5.245335	-0.165042	3.227941
H	-6.796823	-0.552067	2.496716
H	-2.846874	-0.252791	3.263408
H	-1.505852	-0.249043	2.119027
H	-1.707071	1.090431	3.235758

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	1.453477
S1	O2	1.454135
S1	C9	1.780067
S1	C15	1.776296
O4	C20	1.214387
N5	C18	1.464758
N5	C19	1.469666
N5	C20	1.333179
N6	C20	1.436476
N6	C22	1.351264
N6	N7	1.334728
N7	C15	1.299307
N8	C22	1.302715
N8	C15	1.344677
C9	C11	1.408455
C9	C10	1.409829
C10	C13	1.389539
C10	C16	1.504619
C11	C14	1.390562
C11	C17	1.504936
C12	C13	1.388118
C12	C21	1.496286
C12	C14	1.386014
C13	H25	1.083804
C14	H26	1.083553
C16	H33	1.088097
C16	H31	1.088540
C16	H32	1.088531
C17	H36	1.088407
C17	H35	1.089041
C17	H34	1.088578
C18	H27	1.090206
C18	H28	1.087937
C18	C23	1.517890
C19	C24	1.518463
C19	H30	1.088576
C19	H29	1.086268
C21	H37	1.091972
C21	H39	1.090443
C21	H38	1.089055
C22	H40	1.077942
C23	H42	1.090428
C23	H41	1.090184
C23	H43	1.090659
C24	H46	1.090627
C24	H45	1.089797
C24	H44	1.090206

Solvation input


CPCM Dielectric	-0.03694805Eh
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	-1465.94594641	Eh
Nuclear Repulsion	2372.78445752	Eh
Electronic Energy	-3838.73040393	Eh
One Electron Energy	-6719.69236243	Eh
Two Electron Energy	2880.96195850	Eh
Potential Energy	-2926.43561367	Eh
Kinetic Energy	1460.48966726	Eh
Virial Ratio	2.00373592
Dispersion correction	-0.025054808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46626	3.22939	-0.23687
y	-4.27259	3.18525	-1.08734
z	24.52663	-20.95102	3.57561
μ [Debye]			9.51850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94594641	Eh
Final Single Point Energy	-1465.97100122
CPCM Dielectric	-0.03694805	Eh
Nuclear Repulsion	2372.78445752	Eh
Dispersion correction	-0.025054808	Eh

Report data

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