furalaxyl_CONF2_gas

Title:	furalaxyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380602
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_CONF2_gas
O	-3.840164	0.562908	-0.154033
O	1.742347	-1.588793	-0.493436
O	-1.579427	-1.527001	0.707115
O	-2.426097	-0.044081	-1.768699
N	-0.348504	0.274370	0.129938
C	-1.552297	1.099744	0.162890
C	0.907341	0.945409	0.135567
C	1.345229	1.564534	-1.040874
C	1.667555	0.993139	1.309563
C	-1.974512	1.498570	1.570089
C	-0.507659	-1.059775	0.369887
C	-2.635554	0.441882	-0.693016
C	2.545845	2.262401	-1.014547
C	2.868763	1.695407	1.288663
C	0.565541	1.464290	-2.317802
C	1.267182	0.274737	2.566424
C	3.303801	2.332987	0.141701
C	0.637881	-1.962175	0.184124
C	0.759862	-3.254413	0.589886
C	2.030846	-3.693489	0.136213
C	2.573863	-2.636246	-0.517796
C	-4.918830	-0.013692	-0.876993
H	-1.295390	2.018873	-0.374361
H	-2.809547	2.196368	1.541210
H	-2.269042	0.637172	2.165002
H	-1.146353	2.006968	2.064071
H	2.896802	2.743509	-1.919283
H	3.467296	1.742380	2.190261
H	1.211001	1.660252	-3.173208
H	0.112623	0.483805	-2.446443
H	-0.247270	2.193167	-2.361703
H	0.192621	0.270041	2.735738
H	1.590829	-0.768060	2.543754
H	1.734322	0.735633	3.435732
H	4.238187	2.878907	0.146073
H	0.022897	-3.812822	1.141599
H	2.478435	-4.663517	0.271548
H	3.510146	-2.494339	-1.031564
H	-5.807105	0.156491	-0.274727
H	-4.772225	-1.084603	-1.016110
H	-5.045632	0.453520	-1.854037

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	1.325230
O1	C22	1.420795
O2	C18	1.348461
O2	C21	1.337599
O3	C11	1.216844
O4	C12	1.198802
N5	C11	1.364862
N5	C6	1.459947
N5	C7	1.423893
C6	C10	1.522346
C6	H23	1.095189
C6	C12	1.529315
C7	C8	1.399670
C7	C9	1.399453
C8	C15	1.499502
C8	C13	1.388953
C9	C14	1.391588
C9	C16	1.502032
C10	H26	1.090107
C10	H24	1.088595
C10	H25	1.087509
C11	C18	1.470067
C13	C17	1.384337
C13	H27	1.083136
C14	C17	1.382493
C14	H28	1.083202
C15	H29	1.089376
C15	H31	1.092635
C15	H30	1.087674
C16	H33	1.092102
C16	H34	1.089193
C16	H32	1.087828
C17	H35	1.082185
C18	C19	1.359927
C19	C20	1.419157
C19	H36	1.076720
C20	H37	1.076850
C20	C21	1.356598
C21	H38	1.077368
C22	H41	1.090404
C22	H40	1.089815
C22	H39	1.086609

Total SCF energy

	Value	Units
Total Energy	-1014.99208485	Eh
Nuclear Repulsion	1923.54353248	Eh
Electronic Energy	-2938.53561733	Eh
One Electron Energy	-5204.79574198	Eh
Two Electron Energy	2266.26012465	Eh
Potential Energy	-2025.72315371	Eh
Kinetic Energy	1010.73106886	Eh
Virial Ratio	2.00421578
Dispersion correction	-0.023664307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04245	2.71299	0.67054
y	7.26781	-6.82977	0.43804
z	3.39207	-3.08289	0.30918
μ [Debye]			2.18225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99208485	Eh
Final Single Point Energy	-1015.01574916
Nuclear Repulsion	1923.54353248	Eh
Dispersion correction	-0.023664307	Eh

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