meptyl-dinocap_CONF954_gas

Title:	meptyl-dinocap_CONF954_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421999
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_CONF954_gas
O	-0.620349	1.056431	0.916287
O	0.596485	3.447382	1.032579
O	2.009502	3.708615	-0.555604
O	4.682369	-1.824913	-0.532899
O	5.286872	0.201300	-0.871864
O	-1.047196	1.915544	-1.112582
N	1.375907	3.032264	0.211128
N	4.479661	-0.636671	-0.559623
C	-0.117130	-1.741558	0.930472
C	-0.493218	-2.604139	-0.283353
C	-1.227265	-1.858573	-1.394795
C	-2.649299	-1.420833	-1.043011
C	0.909975	-0.695596	0.551901
C	-3.631750	-2.553339	-0.752381
C	0.386947	-2.607073	2.086093
C	-3.865164	-3.499470	-1.924264
C	0.624043	0.670076	0.544478
C	2.189414	-1.099436	0.193395
C	1.611993	1.589523	0.175241
C	3.145039	-0.175673	-0.181080
C	2.871444	1.176999	-0.205388
C	-4.929398	-4.546690	-1.629403
C	-1.397277	1.733477	0.015439
C	-2.675176	2.158144	0.586582
C	-2.998786	2.073060	1.876447
C	-4.289329	2.541270	2.445897
H	-1.016829	-1.234894	1.281394
H	-1.102899	-3.441758	0.068785
H	0.414466	-3.060201	-0.691406
H	-1.255459	-2.497942	-2.280551
H	-0.650387	-0.979256	-1.696110
H	-3.037321	-0.819187	-1.869965
H	-2.632895	-0.749056	-0.180245
H	-3.302361	-3.130139	0.118745
H	-4.589346	-2.110845	-0.460729
H	0.684121	-2.000829	2.941683
H	-0.400360	-3.285573	2.415383
H	1.241704	-3.222309	1.800031
H	-4.157172	-2.917128	-2.803739
H	-2.932377	-4.002015	-2.193972
H	2.439605	-2.151156	0.194877
H	3.619429	1.896357	-0.504675
H	-5.888800	-4.081864	-1.396361
H	-5.084146	-5.211212	-2.479505
H	-4.650635	-5.166103	-0.775132
H	-3.357015	2.595230	-0.132471
H	-2.289350	1.651850	2.580079
H	-4.954799	2.947060	1.686176
H	-4.803616	1.723367	2.954255
H	-4.115599	3.312896	3.198334

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	1.354999
O1	C23	1.368772
O2	N7	1.206069
O3	N7	1.202818
O4	N8	1.205705
O5	N8	1.204691
O6	C23	1.195047
N7	C19	1.462370
N8	C20	1.461858
C9	C13	1.514033
C9	C15	1.529271
C9	H27	1.090556
C9	C10	1.535858
C10	H29	1.094710
C10	C11	1.526433
C10	H28	1.094220
C11	C12	1.528905
C11	H30	1.092772
C11	H31	1.093973
C12	H33	1.093581
C12	H32	1.093797
C12	C14	1.527169
C13	C17	1.395304
C13	C18	1.388732
C14	H34	1.095471
C14	H35	1.094464
C14	C16	1.524125
C15	H36	1.089898
C15	H38	1.091309
C15	H37	1.090251
C16	H40	1.093337
C16	C22	1.521909
C16	H39	1.094471
C17	C19	1.399201
C18	H41	1.081070
C18	C20	1.380865
C19	C21	1.378866
C20	C21	1.380278
C21	H42	1.080060
C22	H43	1.091249
C22	H44	1.090050
C22	H45	1.091403
C23	C24	1.462728
C24	H46	1.083045
C24	C25	1.332559
C25	H47	1.084350
C25	C26	1.486269
C26	H48	1.088436
C26	H50	1.091673
C26	H49	1.091735

Total SCF energy

	Value	Units
Total Energy	-1261.15552236	Eh
Nuclear Repulsion	2469.18852712	Eh
Electronic Energy	-3730.34404949	Eh
One Electron Energy	-6625.34555380	Eh
Two Electron Energy	2895.00150432	Eh
Potential Energy	-2517.18375542	Eh
Kinetic Energy	1256.02823306	Eh
Virial Ratio	2.00408214
Dispersion correction	-0.026859271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.77800	46.42102	-2.35697
y	-33.75763	32.65118	-1.10645
z	1.46956	-0.06675	1.40281
μ [Debye]			7.51764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15552236	Eh
Final Single Point Energy	-1261.18238163
Nuclear Repulsion	2469.18852712	Eh
Dispersion correction	-0.026859271	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License