furalaxyl_CONF13_octanol

Title:	furalaxyl_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380596
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
furalaxyl_CONF13_octanol
O	-3.820800	0.306769	-0.473795
O	0.661794	-3.199561	-0.346664
O	-1.371036	-1.638150	-0.796474
O	-2.649924	-0.013651	1.399554
N	-0.316496	0.265659	-0.254761
C	-1.570927	0.965788	-0.532779
C	0.878012	0.991922	0.016033
C	1.589877	1.530416	-1.060122
C	1.310656	1.138778	1.335942
C	-1.519047	2.441473	-0.157511
C	-0.334698	-1.072161	-0.473678
C	-2.712756	0.329525	0.247709
C	2.763137	2.227730	-0.792734
C	2.492721	1.838623	1.562785
C	1.128985	1.328438	-2.472277
C	0.559408	0.530142	2.479182
C	3.212348	2.379486	0.509804
C	0.897603	-1.865004	-0.313848
C	2.241094	-1.653945	-0.188986
C	2.848401	-2.936073	-0.140247
C	1.834475	-3.830148	-0.236727
C	-5.004843	-0.177305	0.158596
H	-1.802465	0.886160	-1.598777
H	-0.782496	2.984064	-0.747773
H	-2.489032	2.894599	-0.363185
H	-1.294156	2.592050	0.897844
H	3.331065	2.650305	-1.612411
H	2.851298	1.959828	2.577603
H	1.103035	0.270209	-2.741935
H	0.128383	1.727134	-2.649675
H	1.799463	1.824818	-3.172622
H	1.009345	0.814651	3.429395
H	-0.485568	0.835545	2.496615
H	0.566317	-0.560753	2.427920
H	4.129111	2.921255	0.704451
H	2.763072	-0.714240	-0.145442
H	3.898926	-3.156386	-0.045739
H	1.806690	-4.908315	-0.237023
H	-5.282984	0.437726	1.014720
H	-4.890683	-1.212944	0.479030
H	-5.788785	-0.120586	-0.591655

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C22	1.426956
O1	C12	1.322440
O2	C18	1.355627
O2	C21	1.336004
O3	C11	1.224148
O4	C12	1.203522
N5	C11	1.355735
N5	C6	1.463240
N5	C7	1.423951
C6	H23	1.093756
C6	C10	1.523537
C6	C12	1.522421
C7	C9	1.396749
C7	C8	1.398155
C8	C13	1.390785
C8	C15	1.499133
C9	C14	1.392307
C9	C16	1.497267
C10	H25	1.090182
C10	H26	1.089506
C10	H24	1.088725
C11	C18	1.474012
C13	C17	1.386155
C13	H27	1.083043
C14	C17	1.385339
C14	H28	1.083108
C15	H31	1.089228
C15	H29	1.092354
C15	H30	1.091619
C16	H33	1.088830
C16	H34	1.092121
C16	H32	1.089171
C17	H35	1.082523
C18	C19	1.365688
C19	H36	1.075826
C19	C20	1.419524
C20	H37	1.077531
C20	C21	1.355258
C21	H38	1.078525
C22	H39	1.090217
C22	H40	1.090073
C22	H41	1.086581

Solvation input


CPCM Dielectric	-0.03115355Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01274643	Eh
Nuclear Repulsion	1914.30242553	Eh
Electronic Energy	-2929.31517196	Eh
One Electron Energy	-5187.14592938	Eh
Two Electron Energy	2257.83075743	Eh
Potential Energy	-2025.70076170	Eh
Kinetic Energy	1010.68801527	Eh
Virial Ratio	2.00427900
Dispersion correction	-0.023803427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09272	1.56885	1.47614
y	11.70797	-10.23623	1.47175
z	0.56225	-0.97954	-0.41729
μ [Debye]			5.40343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01274643	Eh
Final Single Point Energy	-1015.03654986
CPCM Dielectric	-0.03115355	Eh
Nuclear Repulsion	1914.30242553	Eh
Dispersion correction	-0.023803427	Eh

Report data

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