meptyl-dinocap_CONF819_gas

Title:	meptyl-dinocap_CONF819_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422023
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_CONF819_gas
O	-0.988076	0.734114	0.858661
O	1.236997	3.531825	-0.978390
O	-0.740514	2.709027	-0.956006
O	4.685213	0.241469	-1.669275
O	4.521882	-1.658874	-0.695711
O	-0.296829	2.486681	2.080615
N	0.451620	2.640955	-0.787053
N	4.102082	-0.568790	-0.994736
C	0.059012	-1.783185	1.610671
C	-0.474926	-2.930253	0.742476
C	-1.488328	-2.499420	-0.308660
C	-1.981578	-3.663109	-1.159275
C	0.809835	-0.779867	0.762690
C	-3.114190	-3.294220	-2.114327
C	0.924053	-2.311366	2.754573
C	-2.799634	-2.167139	-3.096275
C	0.265189	0.460193	0.424586
C	2.066352	-1.103243	0.269868
C	0.999157	1.353450	-0.362327
C	2.776201	-0.202515	-0.500543
C	2.263812	1.039480	-0.815339
C	-1.587656	-2.436179	-3.977558
C	-1.196942	1.821001	1.663788
C	-2.629447	1.983979	1.919696
C	-3.069169	2.982280	2.684771
C	-4.497853	3.251029	2.987454
H	-0.801041	-1.283758	2.059993
H	-0.933945	-3.672199	1.403654
H	0.366216	-3.440712	0.259286
H	-1.044646	-1.737247	-0.955569
H	-2.339914	-2.018475	0.184512
H	-2.329771	-4.467562	-0.503794
H	-1.140475	-4.083655	-1.719220
H	-3.400433	-4.187017	-2.678692
H	-3.995342	-3.015475	-1.527900
H	0.325878	-2.941643	3.413008
H	1.755751	-2.921275	2.398809
H	1.336055	-1.499686	3.353840
H	-3.676020	-2.008940	-3.729907
H	-2.657009	-1.227107	-2.556151
H	2.502154	-2.065261	0.499719
H	2.826405	1.745497	-1.408321
H	-0.664224	-2.488487	-3.398775
H	-1.689820	-3.380263	-4.515981
H	-1.456985	-1.647713	-4.718740
H	-3.311899	1.283940	1.453555
H	-2.340659	3.661452	3.116740
H	-4.668226	3.251409	4.066013
H	-4.780482	4.243431	2.629853
H	-5.163942	2.519871	2.532363

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	1.368641
O1	C17	1.354299
O2	N7	1.202945
O3	N7	1.205969
O4	N8	1.204809
O5	N8	1.205791
O6	C23	1.194604
N7	C19	1.462142
N8	C20	1.461624
C9	C13	1.513094
C9	C15	1.528327
C9	H27	1.091333
C9	C10	1.534476
C10	H28	1.094687
C10	H29	1.096157
C10	C11	1.522330
C11	H30	1.093733
C11	C12	1.523487
C11	H31	1.095320
C12	H33	1.094464
C12	H32	1.094549
C12	C14	1.526766
C13	C17	1.395959
C13	C18	1.387905
C14	C16	1.527573
C14	H34	1.094317
C14	H35	1.094543
C15	H38	1.089812
C15	H37	1.090999
C15	H36	1.090229
C16	C22	1.522476
C16	H39	1.092963
C16	H40	1.093497
C17	C19	1.398517
C18	H41	1.080849
C18	C20	1.381568
C19	C21	1.379547
C20	C21	1.379924
C21	H42	1.080092
C22	H44	1.091619
C22	H45	1.090002
C22	H43	1.091079
C23	C24	1.464282
C24	H46	1.083089
C24	C25	1.332404
C25	C26	1.484918
C25	H47	1.085633
C26	H50	1.088749
C26	H49	1.092071
C26	H48	1.091933

Total SCF energy

	Value	Units
Total Energy	-1261.15751727	Eh
Nuclear Repulsion	2453.05000975	Eh
Electronic Energy	-3714.20752702	Eh
One Electron Energy	-6593.24582490	Eh
Two Electron Energy	2879.03829788	Eh
Potential Energy	-2517.19306637	Eh
Kinetic Energy	1256.03554910	Eh
Virial Ratio	2.00407788
Dispersion correction	-0.024685333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.36414	33.03384	-2.33030
y	-29.47368	28.43329	-1.04040
z	-0.02847	1.30202	1.27355
μ [Debye]			7.24954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15751727	Eh
Final Single Point Energy	-1261.1822026
Nuclear Repulsion	2453.05000975	Eh
Dispersion correction	-0.024685333	Eh

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