furalaxyl_CONF3_octanol

Title:	furalaxyl_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380593
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_CONF3_octanol
O	-2.634983	0.091516	-1.362354
O	1.580561	-1.588232	-0.581799
O	-1.639336	-1.438036	0.872332
O	-3.908854	0.707145	0.360554
N	-0.402534	0.329733	0.222256
C	-1.555353	1.211101	0.417497
C	0.872274	0.960283	0.106876
C	1.209512	1.572119	-1.106341
C	1.742667	0.978678	1.201740
C	-1.745604	1.649616	1.859495
C	-0.576066	-0.994452	0.456761
C	-2.830095	0.617801	-0.166945
C	2.424330	2.241163	-1.195382
C	2.954003	1.653782	1.066692
C	0.310112	1.497772	-2.303255
C	1.461228	0.261470	2.489937
C	3.291108	2.288452	-0.114994
C	0.515826	-1.932409	0.173993
C	0.624372	-3.233413	0.558876
C	1.842429	-3.709303	0.007831
C	2.373832	-2.664625	-0.675499
C	-3.759191	-0.507723	-2.003012
H	-1.356536	2.108046	-0.178305
H	-0.840611	2.135099	2.223512
H	-2.548447	2.382012	1.929756
H	-1.985270	0.816043	2.517966
H	2.698514	2.720397	-2.127476
H	3.638565	1.680621	1.905945
H	-0.163574	0.522937	-2.399974
H	-0.487584	2.243486	-2.267102
H	0.875286	1.687111	-3.214617
H	1.904153	-0.737730	2.482816
H	1.904639	0.795869	3.330170
H	0.402063	0.142165	2.706635
H	4.233629	2.814334	-0.198213
H	-0.077371	-3.782687	1.165444
H	2.267036	-4.694901	0.105244
H	3.275170	-2.549377	-1.256285
H	-4.546724	0.220045	-2.197206
H	-4.163622	-1.328179	-1.410562
H	-3.391927	-0.897909	-2.948097

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	C12	1.320624
O1	C22	1.425964
O2	C18	1.350311
O2	C21	1.340403
O3	C11	1.224749
O4	C12	1.204142
N5	C11	1.355939
N5	C6	1.464213
N5	C7	1.426899
C6	C12	1.522677
C6	C10	1.519161
C6	H23	1.094997
C7	C9	1.398803
C7	C8	1.399989
C8	C13	1.389723
C8	C15	1.499017
C9	C14	1.393319
C9	C16	1.501015
C10	H24	1.089594
C10	H25	1.088989
C10	H26	1.088976
C11	C18	1.466952
C13	H27	1.083347
C13	C17	1.385922
C14	C17	1.383050
C14	H28	1.083370
C15	H30	1.092573
C15	H29	1.088134
C15	H31	1.088968
C16	H34	1.087668
C16	H32	1.092993
C16	H33	1.090040
C17	H35	1.082508
C18	C19	1.361076
C19	C20	1.419079
C19	H36	1.077993
C20	H37	1.077582
C20	C21	1.356717
C21	H38	1.078427
C22	H41	1.086422
C22	H39	1.089755
C22	H40	1.089821

Solvation input


CPCM Dielectric	-0.02967664Eh
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	-1015.01217069	Eh
Nuclear Repulsion	1934.22905643	Eh
Electronic Energy	-2949.24122712	Eh
One Electron Energy	-5226.70595953	Eh
Two Electron Energy	2277.46473241	Eh
Potential Energy	-2025.70910529	Eh
Kinetic Energy	1010.69693460	Eh
Virial Ratio	2.00426956
Dispersion correction	-0.024030761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41597	0.95944	2.37541
y	5.97623	-5.75274	0.22349
z	0.07837	-1.21802	-1.13965
μ [Debye]			6.72080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01217069	Eh
Final Single Point Energy	-1015.03620145
CPCM Dielectric	-0.02967664	Eh
Nuclear Repulsion	1934.22905643	Eh
Dispersion correction	-0.024030761	Eh

Report data

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