furalaxyl_CONF1_gas

Title:	furalaxyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380607
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_CONF1_gas
O	-3.855475	0.383643	-0.426529
O	1.972370	-1.555739	0.025110
O	-1.477983	-1.631855	-0.825026
O	-2.679822	0.044200	1.442441
N	-0.349177	0.217770	-0.232940
C	-1.579961	0.959554	-0.508042
C	0.862798	0.917877	0.039340
C	1.596036	1.425145	-1.035460
C	1.280059	1.092531	1.359201
C	-1.469285	2.438770	-0.153913
C	-0.428838	-1.122155	-0.473161
C	-2.738579	0.371797	0.290666
C	2.757230	2.139747	-0.769166
C	2.447757	1.813795	1.586330
C	1.154836	1.189187	-2.450256
C	0.530386	0.484729	2.504977
C	3.179184	2.337473	0.534850
C	0.743167	-1.999045	-0.312429
C	0.771899	-3.350266	-0.472985
C	2.106390	-3.754333	-0.213653
C	2.784131	-2.617753	0.082957
C	-5.023391	-0.113732	0.210104
H	-1.827952	0.869462	-1.569881
H	-1.236024	2.588641	0.899187
H	-0.706942	2.943301	-0.744903
H	-2.421952	2.924718	-0.364469
H	3.335509	2.542036	-1.591775
H	2.785900	1.962914	2.604341
H	1.088470	0.124918	-2.681497
H	0.174258	1.621504	-2.658436
H	1.857568	1.632215	-3.154280
H	0.903467	0.864869	3.454934
H	-0.540144	0.670881	2.455442
H	0.652508	-0.600251	2.517749
H	4.083227	2.899050	0.731477
H	-0.067350	-3.968746	-0.741143
H	2.508267	-4.752984	-0.242381
H	3.811206	-2.421790	0.342545
H	-4.896366	-1.153798	0.510123
H	-5.819216	-0.044106	-0.526564
H	-5.288524	0.475019	1.088991

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	1.327391
O1	C22	1.420110
O2	C21	1.337975
O2	C18	1.349590
O3	C11	1.218322
O4	C12	1.198899
N5	C11	1.363617
N5	C6	1.463132
N5	C7	1.425893
C6	H23	1.094129
C6	C10	1.525037
C6	C12	1.525054
C7	C9	1.395222
C7	C8	1.396479
C8	C13	1.389223
C8	C15	1.500660
C9	C14	1.391161
C9	C16	1.498077
C10	H26	1.089979
C10	H24	1.088987
C10	H25	1.088571
C11	C18	1.472537
C13	C17	1.384774
C13	H27	1.083018
C14	C17	1.383775
C14	H28	1.083016
C15	H31	1.088924
C15	H29	1.091121
C15	H30	1.091682
C16	H34	1.091906
C16	H33	1.087723
C16	H32	1.089089
C17	H35	1.082278
C18	C19	1.361030
C19	C20	1.418235
C19	H36	1.076460
C20	H37	1.076863
C20	C21	1.356143
C21	H38	1.077344
C22	H41	1.090580
C22	H39	1.089901
C22	H40	1.086676

Total SCF energy

	Value	Units
Total Energy	-1014.99327068	Eh
Nuclear Repulsion	1921.70608389	Eh
Electronic Energy	-2936.69935458	Eh
One Electron Energy	-5201.12129462	Eh
Two Electron Energy	2264.42194004	Eh
Potential Energy	-2025.72073362	Eh
Kinetic Energy	1010.72746294	Eh
Virial Ratio	2.00422053
Dispersion correction	-0.023757646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87095	2.64320	0.77226
y	8.88355	-8.39075	0.49280
z	0.12341	-0.41603	-0.29262
μ [Debye]			2.44444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99327068	Eh
Final Single Point Energy	-1015.01702833
Nuclear Repulsion	1921.70608389	Eh
Dispersion correction	-0.023757646	Eh

Report data

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