meptyl-dinocap_CONF1209_gas

Title:	meptyl-dinocap_CONF1209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422215
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_CONF1209_gas
O	-0.600810	1.044786	0.339303
O	0.210524	3.283702	-0.925900
O	2.171983	3.885306	-0.310301
O	4.981857	-1.583483	-0.265044
O	5.495626	0.430701	-0.778358
O	-0.154219	2.478076	2.009606
N	1.315047	3.061801	-0.495971
N	4.713653	-0.420937	-0.439805
C	0.038076	-1.620939	0.800958
C	-0.738988	-2.103240	-0.434694
C	-1.923452	-3.004382	-0.108432
C	-2.773362	-3.319431	-1.333398
C	1.073398	-0.601171	0.381018
C	-3.955085	-4.226695	-1.013268
C	0.640085	-2.780487	1.589725
C	-4.808004	-4.598540	-2.222897
C	0.705797	0.731438	0.169186
C	2.393483	-0.960339	0.159042
C	1.663238	1.668909	-0.221444
C	3.326400	-0.013340	-0.225323
C	2.983706	1.309482	-0.406482
C	-5.526254	-3.417516	-2.862372
C	-0.953366	1.979890	1.275249
C	-2.398330	2.211875	1.227698
C	-2.969392	3.084006	2.056867
C	-4.418587	3.407244	2.077710
H	-0.672882	-1.118469	1.463008
H	-0.049659	-2.625571	-1.107021
H	-1.102603	-1.235654	-0.991831
H	-2.549322	-2.520187	0.649732
H	-1.577281	-3.941594	0.336803
H	-2.149126	-3.793704	-2.098699
H	-3.126350	-2.381000	-1.771449
H	-3.580008	-5.143465	-0.547893
H	-4.587883	-3.745331	-0.259365
H	-0.147800	-3.379482	2.042920
H	1.226568	-3.452237	0.960250
H	1.281202	-2.427043	2.397644
H	-4.180712	-5.094280	-2.969987
H	-5.548981	-5.340631	-1.915027
H	2.706848	-1.983965	0.302335
H	3.719475	2.046638	-0.692473
H	-6.147382	-2.893103	-2.133621
H	-4.830663	-2.691484	-3.283765
H	-6.178242	-3.744265	-3.672514
H	-2.976848	1.667775	0.491536
H	-2.339187	3.609344	2.767515
H	-4.839321	3.218012	3.066616
H	-4.574113	4.468326	1.874969
H	-4.983801	2.832404	1.346678

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	1.369201
O1	C17	1.354381
O2	N7	1.205840
O3	N7	1.202902
O4	N8	1.205814
O5	N8	1.204735
O6	C23	1.194197
N7	C19	1.461763
N8	C20	1.461714
C9	C15	1.526145
C9	H27	1.093731
C9	C10	1.537296
C9	C13	1.512669
C10	H28	1.095458
C10	H29	1.093308
C10	C11	1.523633
C11	C12	1.523858
C11	H31	1.093817
C11	H30	1.095888
C12	C14	1.523837
C12	H32	1.095578
C12	H33	1.094140
C13	C18	1.385965
C13	C17	1.398517
C14	H34	1.094406
C14	H35	1.095680
C14	C16	1.526087
C15	H38	1.090269
C15	H37	1.091535
C15	H36	1.088551
C16	H39	1.094256
C16	H40	1.092946
C16	C22	1.523033
C17	C19	1.395757
C18	H41	1.080065
C18	C20	1.383791
C19	C21	1.380964
C20	C21	1.378447
C21	H42	1.080068
C22	H43	1.091736
C22	H45	1.090038
C22	H44	1.090202
C23	C24	1.464240
C24	H46	1.082895
C24	C25	1.332008
C25	C26	1.484952
C25	H47	1.085430
C26	H50	1.088263
C26	H49	1.091415
C26	H48	1.091220

Total SCF energy

	Value	Units
Total Energy	-1261.15838303	Eh
Nuclear Repulsion	2370.30647331	Eh
Electronic Energy	-3631.46485633	Eh
One Electron Energy	-6427.67780892	Eh
Two Electron Energy	2796.21295259	Eh
Potential Energy	-2517.19953828	Eh
Kinetic Energy	1256.04115525	Eh
Virial Ratio	2.00407409
Dispersion correction	-0.022924294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.99055	51.28534	-2.70521
y	-37.21271	36.07773	-1.13498
z	-3.21516	3.72376	0.50860
μ [Debye]			7.56799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15838303	Eh
Final Single Point Energy	-1261.18130732
Nuclear Repulsion	2370.30647331	Eh
Dispersion correction	-0.022924294	Eh

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