furalaxyl_CONF5_gas

Title:	furalaxyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380601
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_CONF5_gas
O	-2.585761	0.051574	-1.374072
O	1.525657	-1.596536	-0.630784
O	-1.632746	-1.406625	0.934709
O	-3.918274	0.846543	0.231865
N	-0.402380	0.349304	0.224517
C	-1.551619	1.234300	0.401263
C	0.877183	0.966551	0.112863
C	1.229694	1.567468	-1.101197
C	1.744610	0.982611	1.210208
C	-1.783043	1.664615	1.841893
C	-0.586966	-0.977167	0.485618
C	-2.823785	0.665528	-0.219317
C	2.453903	2.216475	-1.190102
C	2.966139	1.636644	1.074894
C	0.334630	1.488139	-2.301819
C	1.436050	0.281791	2.502272
C	3.318125	2.256746	-0.108971
C	0.499479	-1.921399	0.181934
C	0.628566	-3.209946	0.596604
C	1.821355	-3.699303	0.002930
C	2.316122	-2.671716	-0.731416
C	-3.702795	-0.556622	-2.006077
H	-1.322992	2.134849	-0.179322
H	-0.890104	2.153335	2.230769
H	-2.601489	2.379499	1.895867
H	-2.034487	0.816918	2.475714
H	2.738095	2.683690	-2.124969
H	3.646731	1.659579	1.917230
H	-0.064938	0.485152	-2.439082
H	-0.520956	2.162924	-2.229457
H	0.881037	1.763797	-3.202591
H	0.381203	0.308279	2.766020
H	1.728983	-0.769458	2.458360
H	1.990457	0.734120	3.323684
H	4.269439	2.765583	-0.192995
H	-0.053352	-3.733542	1.244965
H	2.251924	-4.681057	0.104871
H	3.188441	-2.569825	-1.355465
H	-4.150790	-1.316276	-1.365564
H	-3.318675	-1.024922	-2.908288
H	-4.465879	0.175349	-2.271588

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	1.329306
O1	C22	1.420246
O2	C18	1.348736
O2	C21	1.338273
O3	C11	1.216459
O4	C12	1.197597
N5	C11	1.364467
N5	C6	1.461235
N5	C7	1.425041
C6	C12	1.525460
C6	C10	1.521231
C6	H23	1.095599
C7	C9	1.398876
C7	C8	1.399752
C8	C13	1.388453
C8	C15	1.499642
C9	C14	1.392193
C9	C16	1.501928
C10	H24	1.089684
C10	H25	1.088038
C10	H26	1.087908
C11	C18	1.471109
C13	H27	1.083066
C13	C17	1.384683
C14	C17	1.382012
C14	H28	1.083172
C15	H30	1.092062
C15	H29	1.088338
C15	H31	1.089008
C16	H32	1.087643
C16	H33	1.092182
C16	H34	1.089351
C17	H35	1.082115
C18	C19	1.359768
C19	C20	1.419389
C19	H36	1.076818
C20	H37	1.076858
C20	C21	1.356464
C21	H38	1.077385
C22	H39	1.089968
C22	H40	1.086664
C22	H41	1.090218

Total SCF energy

	Value	Units
Total Energy	-1014.99248679	Eh
Nuclear Repulsion	1935.44221088	Eh
Electronic Energy	-2950.43469768	Eh
One Electron Energy	-5228.25338946	Eh
Two Electron Energy	2277.81869178	Eh
Potential Energy	-2025.72388538	Eh
Kinetic Energy	1010.73139859	Eh
Virial Ratio	2.00421585
Dispersion correction	-0.024069668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42133	0.19286	1.61419
y	5.68972	-5.73738	-0.04766
z	0.19257	-0.94117	-0.74860
μ [Debye]			4.52431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99248679	Eh
Final Single Point Energy	-1015.01655646
Nuclear Repulsion	1935.44221088	Eh
Dispersion correction	-0.024069668	Eh

Report data

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