desmedipham_CONF9_gas

Title:	desmedipham_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402893
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_CONF9_gas
O	1.299290	1.470773	0.498813
O	-4.903886	-1.577822	0.247961
O	1.623625	-0.375718	-0.774148
O	-5.209283	0.586527	-0.287083
N	-3.134405	-0.279701	0.171794
N	3.310235	0.605689	0.431203
C	-2.282101	0.812159	0.007147
C	-0.023403	1.620424	0.148940
C	-0.937328	0.596960	0.310634
C	-2.695533	2.066809	-0.438836
C	-0.415853	2.869620	-0.299133
C	-1.755758	3.074596	-0.580428
C	4.421199	-0.204693	0.176654
C	4.384915	-1.362200	-0.598401
C	5.628892	0.190603	0.752848
C	2.041097	0.468308	-0.032929
C	-4.488278	-0.328283	0.012446
C	5.547257	-2.097382	-0.778032
C	6.778758	-0.553773	0.563503
C	6.746749	-1.707289	-0.205179
C	-6.304746	-1.824053	0.122866
C	-6.537146	-3.291770	0.391005
H	-0.611569	-0.370805	0.669536
H	-3.729617	2.258096	-0.671065
H	0.311493	3.661143	-0.415962
H	-2.081987	4.045977	-0.927177
H	-2.692020	-1.148682	0.423018
H	3.473730	1.396874	1.032893
H	3.467593	-1.689190	-1.059521
H	5.670782	1.090670	1.356177
H	5.505090	-2.994314	-1.381900
H	7.703322	-0.226691	1.020134
H	7.643961	-2.291892	-0.355310
H	-6.644021	-1.552171	-0.879083
H	-6.856980	-1.204422	0.833008
H	-6.219632	-3.572054	1.394879
H	-6.006509	-3.918549	-0.325003
H	-7.600521	-3.513120	0.303654

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	1.355715
O1	C8	1.376344
O2	C21	1.427826
O2	C17	1.337739
O3	C16	1.198361
O4	C17	1.202682
N5	C7	1.394880
N5	C17	1.364084
N5	H27	1.006949
N6	C13	1.398483
N6	C16	1.358309
N6	H28	1.007341
C7	C9	1.395288
C7	C10	1.394264
C8	C11	1.383935
C8	C9	1.381623
C9	H23	1.082358
C10	H24	1.076964
C10	C12	1.385229
C11	H25	1.081291
C11	C12	1.384373
C12	H26	1.081777
C13	C15	1.395271
C13	C14	1.393503
C14	H29	1.077513
C14	C18	1.387011
C15	H30	1.084381
C15	C19	1.382801
C18	H31	1.082091
C18	C20	1.385321
C19	C20	1.386541
C19	H32	1.081810
C20	H33	1.081337
C21	H34	1.092213
C21	H35	1.092340
C21	C22	1.510000
C22	H38	1.089675
C22	H36	1.089558
C22	H37	1.089539

Total SCF energy

	Value	Units
Total Energy	-1029.88967568	Eh
Nuclear Repulsion	1624.07084857	Eh
Electronic Energy	-2653.96052424	Eh
One Electron Energy	-4626.38830397	Eh
Two Electron Energy	1972.42777973	Eh
Potential Energy	-2055.52762659	Eh
Kinetic Energy	1025.63795092	Eh
Virial Ratio	2.00414544
Dispersion correction	-0.013632046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24174	8.67440	0.43266
y	-9.40982	9.04173	-0.36810
z	1.00050	-0.25482	0.74568
μ [Debye]			2.38270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88967568	Eh
Final Single Point Energy	-1029.90330772
Nuclear Repulsion	1624.07084857	Eh
Dispersion correction	-0.013632046	Eh

Report data

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