desmedipham_CONF5_gas

Title:	desmedipham_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402895
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_CONF5_gas
O	0.808319	0.407543	0.751535
O	-5.498741	-0.782162	-0.559559
O	2.173943	1.296129	-0.822481
O	-3.464063	-1.582252	-0.010732
N	-3.854988	0.654225	-0.328408
N	2.846270	-0.378643	0.593050
C	-2.612161	1.238469	-0.084600
C	-0.271147	1.192441	0.415886
C	-1.454273	0.512232	0.180351
C	-2.547633	2.631656	-0.121526
C	-0.192535	2.574086	0.391271
C	-1.350828	3.281492	0.113487
C	4.177220	-0.607540	0.232139
C	4.868301	0.136165	-0.722362
C	4.835774	-1.646338	0.891269
C	1.974967	0.524428	0.071808
C	-4.197609	-0.664486	-0.271220
C	6.193723	-0.168849	-0.994140
C	6.157575	-1.937377	0.608227
C	6.849412	-1.198584	-0.339238
C	-6.061880	-2.094215	-0.525226
C	-6.409210	-2.536520	0.879922
H	-1.463237	-0.565370	0.214526
H	-3.438773	3.212165	-0.329482
H	0.735905	3.091382	0.581160
H	-1.320162	4.362178	0.083461
H	-4.600639	1.291222	-0.556078
H	2.483684	-0.964520	1.327713
H	4.385665	0.941350	-1.251263
H	4.308892	-2.235057	1.633873
H	6.718084	0.417949	-1.736732
H	6.645424	-2.748206	1.132686
H	7.883211	-1.423114	-0.563071
H	-5.387733	-2.807582	-1.001939
H	-6.960474	-2.020198	-1.137013
H	-7.073751	-1.823504	1.367615
H	-5.519055	-2.662514	1.493480
H	-6.924230	-3.497008	0.840787

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	1.376217
O1	C16	1.355271
O2	C17	1.337883
O2	C21	1.428211
O3	C16	1.197859
O4	C17	1.203428
N5	C17	1.363693
N5	C7	1.394777
N5	H27	1.006774
N6	C13	1.397884
N6	H28	1.007199
N6	C16	1.358823
C7	C9	1.392237
C7	C10	1.395169
C8	C11	1.384098
C8	C9	1.384900
C9	H23	1.078181
C10	H24	1.083682
C10	C12	1.381977
C11	H25	1.079654
C11	C12	1.385363
C12	H26	1.081538
C13	C15	1.395438
C13	C14	1.393471
C14	C18	1.386954
C14	H29	1.077496
C15	C19	1.382742
C15	H30	1.084276
C18	H31	1.082002
C18	C20	1.385344
C19	H32	1.081895
C19	C20	1.386414
C20	H33	1.081321
C21	H35	1.089602
C21	H34	1.091156
C21	C22	1.513510
C22	H37	1.088441
C22	H36	1.089886
C22	H38	1.090557

Total SCF energy

	Value	Units
Total Energy	-1029.88973929	Eh
Nuclear Repulsion	1635.66058767	Eh
Electronic Energy	-2665.55032696	Eh
One Electron Energy	-4649.78441214	Eh
Two Electron Energy	1984.23408519	Eh
Potential Energy	-2055.53133668	Eh
Kinetic Energy	1025.64159739	Eh
Virial Ratio	2.00414194
Dispersion correction	-0.013932972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.04276	7.95195	-1.09081
y	-7.01267	6.87967	-0.13300
z	1.74671	-1.26295	0.48377
μ [Debye]			3.05184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88973929	Eh
Final Single Point Energy	-1029.90367226
Nuclear Repulsion	1635.66058767	Eh
Dispersion correction	-0.013932972	Eh

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