furalaxyl_CONF9_gas

Title:	furalaxyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380600
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_CONF9_gas
O	-3.828562	0.340410	-0.443443
O	0.621811	-3.204814	-0.392477
O	-1.412136	-1.611799	-0.794773
O	-2.648626	0.085826	1.436884
N	-0.326386	0.277608	-0.259936
C	-1.572789	0.991435	-0.529865
C	0.873944	0.989552	0.006477
C	1.591258	1.520255	-1.070378
C	1.312513	1.137836	1.324367
C	-1.490331	2.470942	-0.169140
C	-0.372393	-1.070465	-0.477415
C	-2.715077	0.381679	0.276735
C	2.766557	2.213771	-0.808609
C	2.495121	1.837791	1.545959
C	1.126535	1.313710	-2.481837
C	0.575269	0.514055	2.469045
C	3.215836	2.372841	0.492422
C	0.858735	-1.876493	-0.324274
C	2.200663	-1.669950	-0.168839
C	2.803609	-2.954361	-0.138707
C	1.786638	-3.839834	-0.277175
C	-4.982891	-0.178932	0.200739
H	-1.824122	0.897934	-1.590748
H	-1.259049	2.617711	0.885087
H	-0.738743	2.994697	-0.757546
H	-2.452317	2.940409	-0.374821
H	3.335970	2.627100	-1.631852
H	2.853495	1.959831	2.560474
H	1.839208	1.733613	-3.189858
H	1.013876	0.254729	-2.717961
H	0.162723	1.788314	-2.674650
H	-0.495491	0.701722	2.431006
H	0.698056	-0.571033	2.461732
H	0.958689	0.880736	3.420127
H	4.133477	2.913433	0.684592
H	2.719238	-0.731143	-0.089769
H	3.850490	-3.181359	-0.028148
H	1.753874	-4.916703	-0.306540
H	-5.266242	0.417934	1.068293
H	-4.826098	-1.209281	0.519288
H	-5.778937	-0.145504	-0.538220

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	1.326728
O1	C22	1.420268
O2	C18	1.351008
O2	C21	1.331678
O3	C11	1.214423
O4	C12	1.199121
N5	C11	1.366278
N5	C6	1.461482
N5	C7	1.420786
C6	H23	1.094250
C6	C10	1.525078
C6	C12	1.525525
C7	C9	1.396841
C7	C8	1.398500
C8	C13	1.389538
C8	C15	1.500282
C9	C14	1.391978
C9	C16	1.497638
C10	H26	1.090010
C10	H24	1.089232
C10	H25	1.088772
C11	C18	1.479463
C13	C17	1.385582
C13	H27	1.082959
C14	C17	1.384070
C14	H28	1.082851
C15	H29	1.088814
C15	H30	1.090820
C15	H31	1.091494
C16	H33	1.092038
C16	H32	1.087747
C16	H34	1.089047
C17	H35	1.082236
C18	C19	1.366598
C19	C20	1.419212
C19	H36	1.075421
C20	H37	1.076899
C20	C21	1.355532
C21	H38	1.077767
C22	H39	1.090498
C22	H40	1.089806
C22	H41	1.086677

Total SCF energy

	Value	Units
Total Energy	-1014.99329117	Eh
Nuclear Repulsion	1915.19447491	Eh
Electronic Energy	-2930.18776609	Eh
One Electron Energy	-5187.84178115	Eh
Two Electron Energy	2257.65401506	Eh
Potential Energy	-2025.71607848	Eh
Kinetic Energy	1010.72278731	Eh
Virial Ratio	2.00422520
Dispersion correction	-0.023814153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19251	0.75389	0.94640
y	11.43029	-10.56029	0.87001
z	0.60360	-0.86426	-0.26065
μ [Debye]			3.33405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99329117	Eh
Final Single Point Energy	-1015.01710533
Nuclear Repulsion	1915.19447491	Eh
Dispersion correction	-0.023814153	Eh

Report data

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