cafenstrole_CONF15_octanol

Title:	cafenstrole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368530
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_CONF15_octanol
S	1.274064	2.068559	-0.667310
O	1.310157	3.059894	0.397095
O	1.721080	2.484853	-1.987911
O	-4.355076	0.069921	-0.173974
N	-2.866131	-1.294179	0.853772
N	-2.182148	0.571699	-0.456745
N	-0.935121	0.689536	-0.001699
N	-1.244548	2.015922	-1.784066
C	2.060983	0.545544	-0.191169
C	2.074752	-0.490314	-1.146991
C	2.588530	0.366880	1.099295
C	3.129228	-1.935161	0.500091
C	2.609326	-1.713711	-0.768091
C	3.115867	-0.885198	1.405039
C	-0.422760	1.550886	-0.829562
C	1.559614	-0.382727	-2.556544
C	2.642122	1.400427	2.190047
C	-3.959887	-2.063356	1.452557
C	-1.532810	-1.870206	1.042628
C	-3.216997	-0.254432	0.100680
C	3.706771	-3.265058	0.869324
C	-2.356092	1.385088	-1.520701
C	-4.508249	-3.130052	0.522273
C	-0.891566	-1.462072	2.354794
H	2.613057	-2.522241	-1.489785
H	3.522074	-1.041794	2.397360
H	-3.562926	-2.523879	2.357225
H	-4.749440	-1.385594	1.772528
H	-1.663500	-2.953489	1.017687
H	-0.889388	-1.630178	0.201590
H	0.552649	0.024961	-2.635755
H	2.209168	0.235948	-3.173981
H	1.529677	-1.374017	-3.004461
H	1.652060	1.728341	2.502349
H	3.132311	0.970020	3.061456
H	3.209110	2.282982	1.900600
H	3.646350	-3.445652	1.942032
H	3.195960	-4.079247	0.355886
H	4.761207	-3.318081	0.589173
H	-3.282228	1.466465	-2.066056
H	-3.727872	-3.823081	0.204191
H	-5.272940	-3.711091	1.038922
H	-4.964184	-2.696727	-0.367417
H	-0.740122	-0.385504	2.409175
H	-1.498936	-1.766574	3.208648
H	0.080396	-1.946640	2.455507

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	1.455030
S1	O2	1.454993
S1	C9	1.779193
S1	C15	1.781438
O4	C20	1.214851
N5	C20	1.330913
N5	C19	1.464656
N5	C18	1.465087
N6	C22	1.350504
N6	N7	1.332677
N6	C20	1.436707
N7	C15	1.299921
N8	C15	1.342636
N8	C22	1.304930
C9	C11	1.405533
C9	C10	1.409534
C10	C16	1.504587
C10	C13	1.387817
C11	C17	1.503606
C11	C14	1.392574
C12	C14	1.386193
C12	C21	1.496167
C12	C13	1.388389
C13	H25	1.083779
C14	H26	1.083618
C16	H31	1.089249
C16	H32	1.088994
C16	H33	1.088201
C17	H35	1.088526
C17	H34	1.088707
C17	H36	1.088190
C18	H27	1.089993
C18	C23	1.517883
C18	H28	1.088640
C19	C24	1.516426
C19	H30	1.085795
C19	H29	1.091423
C21	H37	1.089480
C21	H39	1.092305
C21	H38	1.089702
C22	H40	1.077851
C23	H42	1.090543
C23	H41	1.091079
C23	H43	1.089585
C24	H44	1.088527
C24	H45	1.091186
C24	H46	1.090715

Solvation input


CPCM Dielectric	-0.03932052Eh
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	-1465.94625094	Eh
Nuclear Repulsion	2425.73230689	Eh
Electronic Energy	-3891.67855784	Eh
One Electron Energy	-6824.90044565	Eh
Two Electron Energy	2933.22188781	Eh
Potential Energy	-2926.43492762	Eh
Kinetic Energy	1460.48867668	Eh
Virial Ratio	2.00373681
Dispersion correction	-0.026407498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17705	0.08322	-0.09382
y	-30.19575	25.37011	-4.82564
z	13.75228	-12.16466	1.58762
μ [Debye]			12.91477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94625094	Eh
Final Single Point Energy	-1465.97265844
CPCM Dielectric	-0.03932052	Eh
Nuclear Repulsion	2425.73230689	Eh
Dispersion correction	-0.026407498	Eh

Report data

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