desmedipham_CONF24_gas

Title:	desmedipham_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402898
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_CONF24_gas
O	0.907308	1.121416	1.043517
O	-5.056923	-1.064062	-0.741319
O	1.702892	0.734230	-1.034719
O	-3.047839	-1.521746	0.173064
N	-3.640378	0.592756	-0.486056
N	2.843382	0.098928	0.853901
C	-2.510015	1.353249	-0.189664
C	-0.253082	1.662424	0.529958
C	-1.315662	0.813130	0.280141
C	-2.602342	2.731296	-0.393286
C	-0.327705	3.027360	0.332219
C	-1.522477	3.553145	-0.133174
C	3.997014	-0.515770	0.358479
C	4.890572	-1.026788	1.300633
C	4.293281	-0.643441	-0.997513
C	1.818047	0.651665	0.154011
C	-3.834422	-0.744510	-0.300977
C	6.056337	-1.654215	0.900850
C	5.466683	-1.275362	-1.381124
C	6.354539	-1.784044	-0.446986
C	-5.463536	-2.427215	-0.614430
C	-5.965385	-2.751752	0.776042
H	-1.209587	-0.246169	0.451943
H	-3.527799	3.163824	-0.755332
H	0.523425	3.661730	0.537247
H	-1.613338	4.618099	-0.298617
H	-4.413824	1.094331	-0.890787
H	2.749782	0.115353	1.856427
H	4.671557	-0.934750	2.358734
H	3.620942	-0.259179	-1.746944
H	6.732883	-2.043478	1.650185
H	5.683684	-1.368673	-2.437200
H	7.264648	-2.275004	-0.763288
H	-4.647675	-3.093430	-0.899164
H	-6.262020	-2.542140	-1.346934
H	-6.775128	-2.084646	1.071594
H	-5.169823	-2.686622	1.516114
H	-6.352156	-3.771266	0.793272

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	C16	1.356957
O1	C8	1.379470
O2	C17	1.338104
O2	C21	1.428153
O3	C16	1.197145
O4	C17	1.203131
N5	C17	1.363887
N5	H27	1.006779
N5	C7	1.394245
N6	C13	1.397914
N6	H28	1.007020
N6	C16	1.358925
C7	C9	1.392453
C7	C10	1.396066
C8	C11	1.381202
C8	C9	1.383035
C9	H23	1.078370
C10	H24	1.083803
C10	C12	1.381739
C11	H25	1.081149
C11	C12	1.385829
C12	H26	1.081552
C13	C14	1.395435
C13	C15	1.393839
C14	C18	1.382931
C14	H29	1.084443
C15	C19	1.386850
C15	H30	1.077657
C18	C20	1.386522
C18	H31	1.082009
C19	C20	1.385518
C19	H32	1.082170
C20	H33	1.081382
C21	H35	1.089654
C21	H34	1.091121
C21	C22	1.513469
C22	H37	1.088516
C22	H36	1.089984
C22	H38	1.090549

Total SCF energy

	Value	Units
Total Energy	-1029.88933103	Eh
Nuclear Repulsion	1650.40906569	Eh
Electronic Energy	-2680.29839672	Eh
One Electron Energy	-4679.40647017	Eh
Two Electron Energy	1999.10807345	Eh
Potential Energy	-2055.53346389	Eh
Kinetic Energy	1025.64413285	Eh
Virial Ratio	2.00413906
Dispersion correction	-0.014102683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33181	7.37088	-0.96092
y	-8.17061	8.36167	0.19106
z	1.05271	-0.58564	0.46707
μ [Debye]			2.75879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88933103	Eh
Final Single Point Energy	-1029.90343372
Nuclear Repulsion	1650.40906569	Eh
Dispersion correction	-0.014102683	Eh

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