meptyl-dinocap_CONF139_gas

Title:	meptyl-dinocap_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422190
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_CONF139_gas
O	-1.006359	1.089145	1.582863
O	-0.057973	3.480783	0.825426
O	0.627461	3.479652	-1.203787
O	3.855363	0.035375	-2.168760
O	3.516449	-1.934352	-1.399830
O	-2.280609	1.532735	-0.208796
N	0.390373	2.940284	-0.154933
N	3.262908	-0.757430	-1.482759
C	-0.353678	-1.654374	1.790068
C	-0.789805	-2.938101	1.070899
C	-1.913003	-2.781159	0.044649
C	-1.582996	-2.050011	-1.255735
C	0.383000	-0.682211	0.895333
C	-0.523051	-2.728915	-2.113132
C	0.517234	-1.977030	3.007267
C	-0.164721	-1.924679	-3.355979
C	0.020180	0.662133	0.807211
C	1.478708	-1.116391	0.162791
C	0.715234	1.518448	-0.051974
C	2.142487	-0.256703	-0.689936
C	1.765831	1.064411	-0.822251
C	0.893532	-2.600114	-4.215297
C	-2.135352	1.567595	0.977024
C	-3.112593	2.081238	1.936410
C	-2.891946	2.228811	3.242245
C	-3.882989	2.787092	4.198804
H	-1.261793	-1.171601	2.155763
H	-1.143830	-3.623758	1.845990
H	0.073871	-3.441418	0.625559
H	-2.755757	-2.278013	0.529685
H	-2.274226	-3.783216	-0.205954
H	-1.290952	-1.016959	-1.056204
H	-2.504802	-1.971338	-1.839605
H	0.390870	-2.900733	-1.535913
H	-0.874199	-3.724289	-2.407168
H	1.432597	-2.496750	2.718608
H	0.805406	-1.072557	3.543057
H	-0.021454	-2.621339	3.702754
H	-1.067055	-1.749206	-3.949170
H	0.185561	-0.932965	-3.051683
H	1.804436	-2.143999	0.242343
H	2.280260	1.730200	-1.499463
H	0.550041	-3.571005	-4.576059
H	1.146596	-1.996666	-5.086952
H	1.813549	-2.767852	-3.653004
H	-4.054819	2.377732	1.492298
H	-1.932516	1.942881	3.658843
H	-4.823399	3.048046	3.716962
H	-4.090890	2.072797	4.997754
H	-3.483669	3.681897	4.680050

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	C23	1.367692
O1	C17	1.355639
O2	N7	1.205926
O3	N7	1.203006
O4	N8	1.204218
O5	N8	1.206775
O6	C23	1.195192
N7	C19	1.462106
N8	C20	1.461040
C9	H27	1.091547
C9	C10	1.534720
C9	C15	1.531068
C9	C13	1.512728
C10	H28	1.093721
C10	C11	1.529508
C10	H29	1.094345
C11	H31	1.094259
C11	H30	1.094829
C11	C12	1.527901
C12	H33	1.093993
C12	C14	1.522998
C12	H32	1.091924
C13	C17	1.395229
C13	C18	1.387698
C14	H35	1.095688
C14	C16	1.523110
C14	H34	1.094511
C15	H37	1.090039
C15	H36	1.091477
C15	H38	1.090422
C16	H39	1.094017
C16	C22	1.521361
C16	H40	1.094893
C17	C19	1.398061
C18	H41	1.080928
C18	C20	1.380873
C19	C21	1.379576
C20	C21	1.380116
C21	H42	1.080059
C22	H44	1.089942
C22	H43	1.091222
C22	H45	1.091211
C23	C24	1.462618
C24	C25	1.332542
C24	H46	1.083021
C25	C26	1.486220
C25	H47	1.084350
C26	H50	1.091664
C26	H48	1.088412
C26	H49	1.091678

Total SCF energy

	Value	Units
Total Energy	-1261.15434349	Eh
Nuclear Repulsion	2544.42694817	Eh
Electronic Energy	-3805.58129167	Eh
One Electron Energy	-6776.03829712	Eh
Two Electron Energy	2970.45700545	Eh
Potential Energy	-2517.19667876	Eh
Kinetic Energy	1256.04233527	Eh
Virial Ratio	2.00406993
Dispersion correction	-0.029288560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14815	17.68742	-1.46073
y	-27.71764	26.88241	-0.83523
z	4.15625	-1.80646	2.34978
μ [Debye]			7.34611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15434349	Eh
Final Single Point Energy	-1261.18363205
Nuclear Repulsion	2544.42694817	Eh
Dispersion correction	-0.029288560	Eh

Report data

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