cafenstrole_CONF142_octanol

Title:	cafenstrole_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368532
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_CONF142_octanol
S	1.025018	1.177203	-1.408445
O	0.654267	2.436370	-0.783387
O	1.369274	1.194004	-2.819752
O	-4.211231	-1.552605	-0.601092
N	-3.554110	-0.463552	1.278767
N	-2.097040	-0.762847	-0.559690
N	-1.342598	0.328174	-0.423553
N	-0.414945	-1.098709	-1.887587
C	2.276621	0.336405	-0.456423
C	3.179424	-0.534777	-1.095949
C	2.295719	0.519644	0.942934
C	4.199226	-0.993573	1.070767
C	4.129269	-1.171256	-0.301555
C	3.269778	-0.153264	1.668250
C	-0.355906	0.073778	-1.233018
C	3.213335	-0.869120	-2.563158
C	1.338213	1.368356	1.735456
C	-4.919841	-0.493751	1.810920
C	-2.503476	-0.027864	2.199576
C	-3.383862	-0.952378	0.053315
C	5.217597	-1.713163	1.897924
C	-1.536543	-1.602642	-1.453227
C	-5.830870	0.553801	1.196864
C	-2.498887	1.468301	2.440630
H	4.834561	-1.839680	-0.780954
H	3.296273	-0.020130	2.743628
H	-5.340671	-1.492225	1.684263
H	-4.841025	-0.326389	2.883940
H	-2.678455	-0.554345	3.140022
H	-1.533155	-0.366258	1.847652
H	3.913685	-1.687105	-2.722422
H	2.247125	-1.191636	-2.945342
H	3.549849	-0.031436	-3.171284
H	1.464571	1.152309	2.794920
H	1.520370	2.432586	1.596604
H	0.294278	1.178985	1.492224
H	5.697576	-1.041574	2.610435
H	4.749325	-2.511219	2.477969
H	5.992912	-2.165049	1.280822
H	-1.969560	-2.549378	-1.734724
H	-5.436552	1.559255	1.345652
H	-5.977358	0.398586	0.128537
H	-6.811014	0.504678	1.672605
H	-1.703237	1.723373	3.141792
H	-2.328635	2.021475	1.518239
H	-3.438068	1.808774	2.879015

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	1.452784
S1	O2	1.453842
S1	C9	1.783199
S1	C15	1.776309
O4	C20	1.213697
N5	C20	1.330289
N5	C18	1.466056
N5	C19	1.463402
N6	C20	1.437918
N6	C22	1.348266
N6	N7	1.333433
N7	C15	1.301350
N8	C22	1.304070
N8	C15	1.344125
C9	C11	1.411432
C9	C10	1.408192
C10	C13	1.392255
C10	C16	1.505203
C11	C14	1.388409
C11	C17	1.505065
C12	C14	1.388157
C12	C13	1.385544
C12	C21	1.496355
C13	H25	1.083536
C14	H26	1.083912
C16	H31	1.088556
C16	H32	1.087954
C16	H33	1.088473
C17	H36	1.088496
C17	H35	1.088598
C17	H34	1.088626
C18	H28	1.088850
C18	H27	1.090913
C18	C23	1.518026
C19	C24	1.515466
C19	H30	1.086225
C19	H29	1.091897
C21	H37	1.090451
C21	H39	1.089096
C21	H38	1.092073
C22	H40	1.078450
C23	H41	1.090212
C23	H42	1.089437
C23	H43	1.090608
C24	H45	1.088941
C24	H44	1.090756
C24	H46	1.090946

Solvation input


CPCM Dielectric	-0.03836862Eh
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	-1465.94703850	Eh
Nuclear Repulsion	2381.05160503	Eh
Electronic Energy	-3846.99864354	Eh
One Electron Energy	-6736.08292701	Eh
Two Electron Energy	2889.08428347	Eh
Potential Energy	-2926.43174647	Eh
Kinetic Energy	1460.48470797	Eh
Virial Ratio	2.00374008
Dispersion correction	-0.025145984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53848	3.63844	0.09996
y	-2.21468	0.21362	-2.00106
z	23.29714	-19.42217	3.87497
μ [Debye]			11.08809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9470385	Eh
Final Single Point Energy	-1465.97218449
CPCM Dielectric	-0.03836862	Eh
Nuclear Repulsion	2381.05160503	Eh
Dispersion correction	-0.025145984	Eh

Report data

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