cafenstrole_CONF79_octanol

Title:	cafenstrole_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368499
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_CONF79_octanol
S	1.149420	1.241632	-1.217017
O	0.714635	2.465429	-0.562720
O	1.572020	1.328510	-2.604676
O	-4.071413	-1.646163	-1.157596
N	-3.878791	-0.253822	0.623046
N	-2.047949	-0.718281	-0.804682
N	-1.345349	0.398485	-0.612863
N	-0.124927	-1.120623	-1.726152
C	2.359004	0.391408	-0.227654
C	2.222957	0.446050	1.173496
C	3.386262	-0.355127	-0.840317
C	4.214114	-0.937262	1.378308
C	3.166228	-0.226540	1.942189
C	4.295714	-0.993702	-0.006059
C	-0.212270	0.103703	-1.177898
C	1.131256	1.158854	1.925069
C	3.585787	-0.554237	-2.318421
C	-5.308981	-0.381244	0.908447
C	-3.085023	0.390040	1.671357
C	-3.426510	-0.903505	-0.446041
C	5.231607	-1.628650	2.229785
C	-1.306128	-1.616505	-1.485720
C	-5.651272	-1.636644	1.690217
C	-3.111496	1.904271	1.600247
H	3.070488	-0.195036	3.021044
H	5.093912	-1.568410	-0.461149
H	-5.599280	0.503323	1.475254
H	-5.866947	-0.344993	-0.025991
H	-3.507094	0.058946	2.622182
H	-2.064698	0.016150	1.656410
H	1.152357	0.844310	2.966448
H	1.262808	2.238918	1.909010
H	0.131539	0.945378	1.549751
H	2.698894	-0.951215	-2.808513
H	3.866484	0.363305	-2.830380
H	4.389862	-1.271426	-2.472317
H	5.430430	-2.638750	1.870321
H	6.181312	-1.090079	2.209616
H	4.911553	-1.693834	3.268728
H	-1.660325	-2.596624	-1.762185
H	-5.417029	-2.540736	1.129122
H	-5.117721	-1.675723	2.640922
H	-6.718850	-1.650181	1.911865
H	-2.666270	2.270318	0.677368
H	-4.128782	2.291671	1.670747
H	-2.547203	2.318646	2.436360

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	1.453181
S1	O2	1.454243
S1	C9	1.778992
S1	C15	1.774996
O4	C20	1.213982
N5	C19	1.464098
N5	C20	1.330261
N5	C18	1.463945
N6	C20	1.436441
N6	C22	1.349414
N6	N7	1.333270
N7	C15	1.300011
N8	C22	1.303435
N8	C15	1.344316
C9	C10	1.408799
C9	C11	1.409940
C10	C13	1.390333
C10	C16	1.504913
C11	C14	1.389557
C11	C17	1.504741
C12	C13	1.386056
C12	C14	1.387918
C12	C21	1.496102
C13	H25	1.083553
C14	H26	1.083751
C16	H33	1.088976
C16	H32	1.088165
C16	H31	1.088050
C17	H36	1.088384
C17	H34	1.088283
C17	H35	1.087555
C18	H28	1.088951
C18	C23	1.518011
C18	H27	1.089955
C19	C24	1.516131
C19	H30	1.086775
C19	H29	1.091712
C21	H38	1.091973
C21	H37	1.090434
C21	H39	1.089076
C22	H40	1.078203
C23	H41	1.089532
C23	H43	1.090428
C23	H42	1.090891
C24	H45	1.090834
C24	H46	1.090513
C24	H44	1.088082

Solvation input


CPCM Dielectric	-0.03796941Eh
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	-1465.94837091	Eh
Nuclear Repulsion	2369.46495007	Eh
Electronic Energy	-3835.41332098	Eh
One Electron Energy	-6713.01620303	Eh
Two Electron Energy	2877.60288204	Eh
Potential Energy	-2926.45019299	Eh
Kinetic Energy	1460.50182208	Eh
Virial Ratio	2.00372923
Dispersion correction	-0.024520896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02830	5.66604	-0.36226
y	-5.15393	3.34619	-1.80774
z	22.65063	-19.08482	3.56581
μ [Debye]			10.20340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94837091	Eh
Final Single Point Energy	-1465.97289181
CPCM Dielectric	-0.03796941	Eh
Nuclear Repulsion	2369.46495007	Eh
Dispersion correction	-0.024520896	Eh

Report data

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