cafenstrole_CONF92_octanol

Title:	cafenstrole_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368491
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_CONF92_octanol
S	1.259096	2.119880	0.229323
O	1.974388	2.694938	1.357041
O	0.976466	2.979654	-0.908622
O	-4.248768	-0.004711	1.108156
N	-2.879514	-1.536518	0.147244
N	-2.058794	0.513167	1.005700
N	-0.962494	0.613131	0.255512
N	-0.913944	2.116780	1.919977
C	2.002849	0.584683	-0.278250
C	2.242822	0.305930	-1.635588
C	2.292421	-0.354020	0.732212
C	3.031170	-1.909399	-0.984331
C	2.759625	-0.948407	-1.946597
C	2.798202	-1.587883	0.345860
C	-0.315617	1.571827	0.848495
C	1.999390	1.234481	-2.793797
C	2.099962	-0.128049	2.206228
C	-4.036862	-2.336473	-0.265500
C	-1.563434	-2.150605	-0.043329
C	-3.151855	-0.380824	0.748817
C	3.528473	-3.265804	-1.374386
C	-2.025004	1.434454	1.990180
C	-4.744099	-1.791674	-1.493540
C	-1.103595	-2.140351	-1.488224
H	2.952105	-1.180115	-2.987589
H	3.017030	-2.320695	1.113690
H	-3.666260	-3.339564	-0.470088
H	-4.733562	-2.427715	0.568923
H	-0.828267	-1.674156	0.597611
H	-1.648123	-3.179245	0.312475
H	0.943255	1.464269	-2.924572
H	2.535157	2.175770	-2.697438
H	2.343616	0.756405	-3.709358
H	1.089871	0.182590	2.476411
H	2.293011	-1.055905	2.741916
H	2.785383	0.623942	2.595788
H	4.187287	-3.219501	-2.241150
H	4.067764	-3.747611	-0.559684
H	2.691687	-3.916054	-1.640018
H	-2.804952	1.551607	2.725398
H	-5.178659	-0.808419	-1.317198
H	-4.065918	-1.718194	-2.344084
H	-5.556775	-2.464240	-1.771136
H	-1.042622	-1.126566	-1.880440
H	-0.113106	-2.592238	-1.560040
H	-1.772476	-2.717486	-2.127890

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	C9	1.779783
S1	O2	1.453988
S1	O3	1.453964
S1	C15	1.778611
O4	C20	1.214003
N5	C20	1.331048
N5	C19	1.464748
N5	C18	1.466199
N6	C22	1.348745
N6	N7	1.332159
N6	C20	1.435267
N7	C15	1.299683
N8	C15	1.342774
N8	C22	1.305738
C9	C10	1.406292
C9	C11	1.409272
C10	C16	1.504299
C10	C13	1.391824
C11	C17	1.503605
C11	C14	1.388344
C12	C14	1.388184
C12	C21	1.496425
C12	C13	1.386794
C13	H25	1.083698
C14	H26	1.083726
C16	H31	1.088727
C16	H32	1.087362
C16	H33	1.088715
C17	H36	1.089518
C17	H34	1.090770
C17	H35	1.088644
C18	H27	1.088758
C18	H28	1.090861
C18	C23	1.518246
C19	H29	1.085485
C19	C24	1.516337
C19	H30	1.091728
C21	H37	1.089706
C21	H39	1.092518
C21	H38	1.089363
C22	H40	1.078234
C23	H42	1.090300
C23	H43	1.090801
C23	H41	1.089371
C24	H45	1.091067
C24	H46	1.090715
C24	H44	1.088720

Solvation input


CPCM Dielectric	-0.04005402Eh
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	-1465.94548208	Eh
Nuclear Repulsion	2432.77925764	Eh
Electronic Energy	-3898.72473972	Eh
One Electron Energy	-6839.01735203	Eh
Two Electron Energy	2940.29261231	Eh
Potential Energy	-2926.44915600	Eh
Kinetic Energy	1460.50367392	Eh
Virial Ratio	2.00372598
Dispersion correction	-0.027014411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93898	1.77031	-0.16867
y	-29.33961	24.32228	-5.01732
z	-14.03692	13.16101	-0.87591
μ [Debye]			12.95300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94548208	Eh
Final Single Point Energy	-1465.97249649
CPCM Dielectric	-0.04005402	Eh
Nuclear Repulsion	2432.77925764	Eh
Dispersion correction	-0.027014411	Eh

Report data

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