desmedipham_CONF14_gas

Title:	desmedipham_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402902
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF14_gas
O	1.003334	1.640364	0.586716
O	-4.974159	-1.167463	0.188384
O	1.337183	0.145141	-1.076245
O	-2.839275	-1.313721	0.895748
N	-3.656944	0.556790	-0.147593
N	2.880130	0.499521	0.584953
C	-2.552832	1.406943	-0.197879
C	-0.251505	1.963960	0.118088
C	-1.279167	1.043676	0.230096
C	-2.761940	2.686121	-0.717982
C	-0.441584	3.231926	-0.396668
C	-1.716631	3.584187	-0.810858
C	3.917432	-0.383311	0.270001
C	3.882707	-1.280604	-0.795951
C	5.043401	-0.349355	1.093401
C	1.710009	0.691720	-0.078746
C	-3.731012	-0.705165	0.364813
C	4.965212	-2.119231	-1.015146
C	6.114136	-1.193208	0.861178
C	6.083664	-2.087276	-0.198146
C	-5.240859	-2.502807	0.620189
C	-4.776617	-3.536265	-0.383587
H	-1.089532	0.065829	0.642329
H	-3.750679	2.981092	-1.049529
H	0.384928	3.925228	-0.467985
H	-1.897360	4.570573	-1.215970
H	-4.508567	0.918859	-0.544030
H	3.015674	1.061351	1.409479
H	3.026461	-1.329715	-1.448250
H	5.083418	0.344430	1.925857
H	4.924097	-2.811840	-1.845614
H	6.975773	-1.148240	1.514033
H	6.918909	-2.748834	-0.382600
H	-6.323529	-2.539812	0.736875
H	-4.790490	-2.681150	1.597922
H	-5.217365	-3.362096	-1.365024
H	-5.085074	-4.528310	-0.052072
H	-3.692617	-3.542096	-0.482460

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	C8	1.378023
O1	C16	1.357260
O2	C17	1.338006
O2	C21	1.428541
O3	C16	1.196976
O4	C17	1.203091
N5	C17	1.364029
N5	H27	1.006736
N5	C7	1.394400
N6	H28	1.006910
N6	C16	1.358904
N6	C13	1.398064
C7	C9	1.391887
C7	C10	1.396614
C8	C11	1.381608
C8	C9	1.384037
C9	H23	1.077999
C10	H24	1.083760
C10	C12	1.381238
C11	H25	1.081146
C11	C12	1.386141
C12	H26	1.081543
C13	C15	1.395330
C13	C14	1.393770
C14	H29	1.077526
C14	C18	1.386780
C15	H30	1.084399
C15	C19	1.382928
C18	H31	1.082162
C18	C20	1.385440
C19	H32	1.081970
C19	C20	1.386526
C20	H33	1.081349
C21	H35	1.091146
C21	H34	1.089568
C21	C22	1.513645
C22	H38	1.088515
C22	H36	1.089868
C22	H37	1.090505

Total SCF energy

	Value	Units
Total Energy	-1029.88925487	Eh
Nuclear Repulsion	1659.69590432	Eh
Electronic Energy	-2689.58515919	Eh
One Electron Energy	-4698.03874736	Eh
Two Electron Energy	2008.45358817	Eh
Potential Energy	-2055.53355902	Eh
Kinetic Energy	1025.64430415	Eh
Virial Ratio	2.00413881
Dispersion correction	-0.014138630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89708	5.14247	-0.75461
y	-10.06833	10.49986	0.43153
z	-1.06011	1.37149	0.31137
μ [Debye]			2.34702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88925487	Eh
Final Single Point Energy	-1029.9033935
Nuclear Repulsion	1659.69590432	Eh
Dispersion correction	-0.014138630	Eh

Report data

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