meptyl-dinocap_CONF553_gas

Title:	meptyl-dinocap_CONF553_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422073
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF553_gas
O	-0.529194	0.788575	0.469225
O	0.317046	3.326449	0.673570
O	1.966499	3.756969	-0.623036
O	5.657910	0.701721	-0.249517
O	5.263065	-1.383269	0.037056
O	-0.754051	1.538824	-1.632405
N	1.289163	3.010588	0.033711
N	4.919969	-0.231387	-0.059875
C	0.257659	-1.870770	0.583302
C	-0.261214	-2.303189	-0.801662
C	-1.549726	-3.121386	-0.764892
C	-2.774435	-2.304349	-0.368712
C	1.250204	-0.743954	0.413220
C	-4.057265	-3.126038	-0.344370
C	0.825329	-3.052409	1.362945
C	-5.289597	-2.341648	0.097746
C	0.800193	0.576444	0.315195
C	2.609962	-0.985470	0.299703
C	1.709311	1.611533	0.091452
C	3.491972	0.055248	0.067018
C	3.059922	1.358880	-0.050952
C	-5.675243	-1.209237	-0.844952
C	-1.245416	1.326833	-0.563993
C	-2.645758	1.562606	-0.212191
C	-3.173083	1.366274	0.995837
C	-4.597008	1.617322	1.338212
H	-0.581930	-1.480853	1.162014
H	0.530273	-2.874725	-1.297002
H	-0.425260	-1.424536	-1.432330
H	-1.441218	-3.979554	-0.094083
H	-1.716896	-3.546124	-1.758805
H	-2.876939	-1.468557	-1.067304
H	-2.627833	-1.850368	0.617580
H	-4.236271	-3.550735	-1.338086
H	-3.919596	-3.979916	0.326358
H	1.596614	-3.587829	0.806705
H	1.251107	-2.739252	2.316562
H	0.038242	-3.773266	1.580851
H	-6.132372	-3.031148	0.190792
H	-5.119897	-1.940860	1.102866
H	2.988097	-1.993732	0.382886
H	3.752859	2.165409	-0.240197
H	-4.907498	-0.436110	-0.890444
H	-5.830577	-1.577878	-1.860462
H	-6.601199	-0.729167	-0.526777
H	-3.249058	1.938587	-1.029523
H	-2.544576	1.002994	1.801430
H	-5.069259	0.700615	1.698248
H	-4.672371	2.345231	2.148261
H	-5.170120	1.985628	0.489407

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	C17	1.354989
O1	C23	1.367565
O2	N7	1.205902
O3	N7	1.202990
O4	N8	1.204662
O5	N8	1.205795
O6	C23	1.194941
N7	C19	1.461921
N8	C20	1.461998
C9	C13	1.511221
C9	C15	1.525242
C9	H27	1.091720
C9	C10	1.540890
C10	H29	1.093931
C10	H28	1.094745
C10	C11	1.526781
C11	H30	1.094628
C11	C12	1.524605
C11	H31	1.093714
C12	H32	1.094114
C12	C14	1.523620
C12	H33	1.095611
C13	C17	1.398417
C13	C18	1.385698
C14	H34	1.095391
C14	H35	1.094503
C14	C16	1.526229
C15	H37	1.090293
C15	H36	1.091310
C15	H38	1.089323
C16	H40	1.095306
C16	H39	1.092857
C16	C22	1.523075
C17	C19	1.395695
C18	H41	1.080045
C18	C20	1.383900
C19	C21	1.381399
C20	C21	1.378420
C21	H42	1.080030
C22	H45	1.090457
C22	H43	1.090517
C22	H44	1.091460
C23	C24	1.462980
C24	H46	1.083219
C24	C25	1.332648
C25	C26	1.485869
C25	H47	1.084423
C26	H50	1.088383
C26	H49	1.091655
C26	H48	1.092245

Total SCF energy

	Value	Units
Total Energy	-1261.15589277	Eh
Nuclear Repulsion	2472.38994971	Eh
Electronic Energy	-3733.54584247	Eh
One Electron Energy	-6631.55551519	Eh
Two Electron Energy	2898.00967271	Eh
Potential Energy	-2517.18971300	Eh
Kinetic Energy	1256.03382023	Eh
Virial Ratio	2.00407797
Dispersion correction	-0.028251407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.03511	51.55002	-2.48509
y	-31.92340	30.41022	-1.51318
z	2.82117	-1.74280	1.07837
μ [Debye]			7.88707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15589277	Eh
Final Single Point Energy	-1261.18414417
Nuclear Repulsion	2472.38994971	Eh
Dispersion correction	-0.028251407	Eh

Report data

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