furalaxyl_CONF12_gas

Title:	furalaxyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380605
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_CONF12_gas
O	-2.726986	-0.105924	0.982578
O	1.673267	-1.653542	0.392375
O	-1.455373	-1.549296	-1.269515
O	-3.945991	0.656403	-0.727192
N	-0.415680	0.238255	-0.378040
C	-1.584984	1.023146	-0.776350
C	0.798481	0.899901	-0.026248
C	1.679857	1.268899	-1.044884
C	1.073937	1.174776	1.313916
C	-1.465708	2.498208	-0.406955
C	-0.476055	-1.083175	-0.717727
C	-2.885250	0.480491	-0.197616
C	2.849171	1.937644	-0.701788
C	2.251398	1.848694	1.617985
C	1.386363	0.941767	-2.480075
C	0.152038	0.734324	2.410469
C	3.132321	2.230686	0.620824
C	0.652220	-1.983972	-0.425212
C	0.826198	-3.251787	-0.887503
C	2.038304	-3.720280	-0.318033
C	2.500483	-2.703889	0.451673
C	-3.892255	-0.662179	1.573380
H	-1.716174	0.956170	-1.860816
H	-0.610895	2.965859	-0.892212
H	-2.362841	3.013968	-0.745722
H	-1.368126	2.653172	0.666706
H	3.541566	2.231546	-1.480919
H	2.481670	2.070439	2.652743
H	0.420092	1.329845	-2.805345
H	2.143531	1.367787	-3.136426
H	1.373651	-0.135287	-2.657293
H	0.597473	0.929013	3.384995
H	-0.806862	1.251101	2.377954
H	-0.067284	-0.330651	2.347688
H	4.044024	2.755003	0.875834
H	0.160400	-3.775094	-1.552366
H	2.502689	-4.681557	-0.459275
H	3.373041	-2.592451	1.073756
H	-4.643873	0.100176	1.781116
H	-3.567673	-1.116128	2.506024
H	-4.333814	-1.425305	0.932458

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	1.327324
O1	C22	1.419971
O2	C21	1.338294
O2	C18	1.349137
O3	C11	1.216882
O4	C12	1.198569
N5	C11	1.365727
N5	C6	1.463549
N5	C7	1.426787
C6	C12	1.523187
C6	H23	1.094424
C6	C10	1.525283
C7	C8	1.396640
C7	C9	1.395518
C8	C15	1.500975
C8	C13	1.390047
C9	C14	1.390337
C9	C16	1.498774
C10	H26	1.089167
C10	H24	1.088521
C10	H25	1.088861
C11	C18	1.473094
C13	C17	1.383962
C13	H27	1.082975
C14	C17	1.384295
C14	H28	1.083014
C15	H29	1.090910
C15	H30	1.088849
C15	H31	1.091610
C16	H33	1.089773
C16	H34	1.089135
C16	H32	1.089044
C17	H35	1.082193
C18	C19	1.360638
C19	C20	1.418796
C19	H36	1.076652
C20	H37	1.076873
C20	C21	1.356137
C21	H38	1.077387
C22	H40	1.086852
C22	H39	1.090536
C22	H41	1.090008

Total SCF energy

	Value	Units
Total Energy	-1014.99109508	Eh
Nuclear Repulsion	1935.49246178	Eh
Electronic Energy	-2950.48355685	Eh
One Electron Energy	-5228.31987164	Eh
Two Electron Energy	2277.83631479	Eh
Potential Energy	-2025.72432239	Eh
Kinetic Energy	1010.73322731	Eh
Virial Ratio	2.00421265
Dispersion correction	-0.024390578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95486	0.63957	1.59443
y	7.76550	-7.62799	0.13751
z	3.53229	-2.60618	0.92611
μ [Debye]			4.69978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99109508	Eh
Final Single Point Energy	-1015.01548566
Nuclear Repulsion	1935.49246178	Eh
Dispersion correction	-0.024390578	Eh

Report data

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