cafenstrole_CONF14_water

Title:	cafenstrole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368471
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_CONF14_water
S	1.278832	2.122352	-0.563126
O	1.351284	3.062780	0.545944
O	1.722865	2.602468	-1.865134
O	-4.332231	0.139545	-0.006799
N	-2.790888	-1.332934	0.773486
N	-2.171746	0.651492	-0.373094
N	-0.914164	0.729632	0.051370
N	-1.272380	2.198211	-1.611684
C	2.035553	0.560017	-0.171838
C	2.010717	-0.429099	-1.176902
C	2.558397	0.299500	1.106756
C	3.037510	-1.981540	0.387624
C	2.510945	-1.684243	-0.862551
C	3.058282	-0.978289	1.343746
C	-0.428102	1.647439	-0.726724
C	1.472581	-0.240821	-2.568438
C	2.618119	1.263574	2.258664
C	-3.850414	-2.153293	1.368216
C	-1.463736	-1.959621	0.759298
C	-3.181160	-0.224462	0.151080
C	3.578698	-3.343846	0.685770
C	-2.374283	1.547058	-1.359620
C	-4.477939	-3.116994	0.378241
C	-0.695506	-1.775402	2.052785
H	2.480334	-2.457451	-1.621009
H	3.463099	-1.195951	2.324816
H	-3.397892	-2.703518	2.192677
H	-4.604208	-1.504277	1.809655
H	-1.632565	-3.023202	0.583103
H	-0.884799	-1.609250	-0.089772
H	0.446401	0.123091	-2.593817
H	2.080185	0.448284	-3.150801
H	1.477312	-1.196713	-3.086842
H	3.087244	0.770668	3.107526
H	3.203918	2.151910	2.032747
H	1.628427	1.586486	2.577265
H	3.531758	-3.569413	1.750177
H	3.032850	-4.115942	0.145065
H	4.625205	-3.415685	0.382534
H	-3.314987	1.672785	-1.870058
H	-4.973047	-2.592190	-0.438055
H	-3.735041	-3.791554	-0.048821
H	-5.225165	-3.727561	0.885109
H	-1.249396	-2.167890	2.906578
H	0.246176	-2.322226	1.994912
H	-0.468089	-0.728083	2.242430

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	1.457018
S1	O2	1.455916
S1	C9	1.779501
S1	C15	1.779306
O4	C20	1.217535
N5	C20	1.329816
N5	C19	1.467743
N5	C18	1.466045
N6	C22	1.347699
N6	N7	1.329582
N6	C20	1.435608
N7	C15	1.297712
N8	C15	1.341383
N8	C22	1.304502
C9	C11	1.405716
C9	C10	1.410362
C10	C16	1.503799
C10	C13	1.387239
C11	C17	1.503296
C11	C14	1.392406
C12	C14	1.386042
C12	C21	1.495879
C12	C13	1.388738
C13	H25	1.083534
C14	H26	1.083398
C16	H31	1.089092
C16	H32	1.087748
C16	H33	1.087426
C17	H34	1.087934
C17	H36	1.088701
C17	H35	1.087814
C18	H27	1.089614
C18	C23	1.517418
C18	H28	1.088253
C19	H30	1.085748
C19	H29	1.091216
C19	C24	1.515659
C21	H39	1.091920
C21	H37	1.089057
C21	H38	1.089240
C22	H40	1.077626
C23	H43	1.089979
C23	H42	1.090555
C23	H41	1.089445
C24	H44	1.090781
C24	H45	1.090473
C24	H46	1.088375

Solvation input


CPCM Dielectric	-0.04885326Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94128371	Eh
Nuclear Repulsion	2436.60953031	Eh
Electronic Energy	-3902.55081402	Eh
One Electron Energy	-6846.55430564	Eh
Two Electron Energy	2944.00349162	Eh
Potential Energy	-2926.46342556	Eh
Kinetic Energy	1460.52214185	Eh
Virial Ratio	2.00371041
Dispersion correction	-0.027168583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12059	-0.00348	-0.12407
y	-31.72620	26.42331	-5.30289
z	11.27165	-10.02961	1.24204
μ [Debye]			13.84725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94128371	Eh
Final Single Point Energy	-1465.9684523
CPCM Dielectric	-0.04885326	Eh
Nuclear Repulsion	2436.60953031	Eh
Dispersion correction	-0.027168583	Eh

Report data

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