meptyl-dinocap_CONF878_gas

Title:	meptyl-dinocap_CONF878_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422010
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_CONF878_gas
O	-0.338596	1.429380	1.348570
O	1.276755	3.542006	1.752456
O	2.561904	3.910268	0.079231
O	5.154202	0.084876	-1.266334
O	4.238249	-1.850524	-1.256276
O	-0.826380	2.787463	-0.371683
N	1.894452	3.193148	0.777462
N	4.241050	-0.665634	-1.033193
C	-0.355855	-1.316078	0.731818
C	-0.673333	-2.252731	-0.440532
C	-2.015534	-2.962274	-0.304802
C	-2.345288	-3.826180	-1.515625
C	0.809588	-0.403079	0.423442
C	-3.696003	-4.520954	-1.406354
C	-0.073187	-2.074235	2.030866
C	-4.024562	-5.390984	-2.612848
C	0.773399	0.957492	0.735311
C	1.967505	-0.918623	-0.141217
C	1.869427	1.771689	0.435615
C	3.038900	-0.094434	-0.429051
C	3.002361	1.258562	-0.162012
C	-5.384242	-6.065327	-2.504366
C	-1.078514	2.401383	0.730202
C	-2.174199	2.828127	1.602768
C	-3.032832	3.762978	1.198260
C	-4.164479	4.281203	2.008067
H	-1.241656	-0.698908	0.893552
H	0.114974	-3.004692	-0.553207
H	-0.675576	-1.672108	-1.368008
H	-2.805710	-2.216417	-0.165455
H	-2.027258	-3.587740	0.592823
H	-1.559748	-4.577256	-1.651478
H	-2.327668	-3.207186	-2.418930
H	-3.718373	-5.135508	-0.499745
H	-4.481680	-3.768510	-1.277403
H	-0.923136	-2.689881	2.323051
H	0.792490	-2.730486	1.922629
H	0.131828	-1.388277	2.852722
H	-3.989780	-4.780235	-3.519933
H	-3.247237	-6.151444	-2.733494
H	2.030530	-1.972475	-0.371725
H	3.836688	1.901148	-0.401626
H	-6.186389	-5.329590	-2.427676
H	-5.593059	-6.688909	-3.373712
H	-5.440628	-6.703496	-1.621020
H	-2.250062	2.374376	2.583144
H	-2.902334	4.190279	0.208905
H	-4.234166	3.800397	2.981952
H	-4.059293	5.356696	2.162326
H	-5.110013	4.136773	1.482280

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	1.369178
O1	C17	1.354732
O2	N7	1.205763
O3	N7	1.203029
O4	N8	1.204768
O5	N8	1.205711
O6	C23	1.194479
N7	C19	1.462201
N8	C20	1.461650
C9	C13	1.512257
C9	C15	1.530434
C9	C10	1.533791
C9	H27	1.091650
C10	H29	1.094230
C10	H28	1.095248
C10	C11	1.524263
C11	H31	1.094110
C11	H30	1.095490
C11	C12	1.523537
C12	H32	1.095283
C12	C14	1.522853
C12	H33	1.095182
C13	C17	1.396326
C13	C18	1.387587
C14	H34	1.095498
C14	H35	1.095486
C14	C16	1.523329
C15	H38	1.089962
C15	H37	1.091686
C15	H36	1.089406
C16	H39	1.094087
C16	H40	1.094116
C16	C22	1.521590
C17	C19	1.397860
C18	H41	1.080606
C18	C20	1.382036
C19	C21	1.379854
C20	C21	1.379581
C21	H42	1.080015
C22	H43	1.091160
C22	H44	1.090056
C22	H45	1.091210
C23	C24	1.464243
C24	H46	1.082951
C24	C25	1.332225
C25	H47	1.085559
C25	C26	1.484914
C26	H50	1.091488
C26	H49	1.091579
C26	H48	1.088339

Total SCF energy

	Value	Units
Total Energy	-1261.15916121	Eh
Nuclear Repulsion	2343.96007420	Eh
Electronic Energy	-3605.11923542	Eh
One Electron Energy	-6375.04031234	Eh
Two Electron Energy	2769.92107692	Eh
Potential Energy	-2517.20116398	Eh
Kinetic Energy	1256.04200276	Eh
Virial Ratio	2.00407403
Dispersion correction	-0.022316213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.93325	50.35708	-2.57617
y	-41.50814	40.70413	-0.80400
z	-4.17697	5.20295	1.02598
μ [Debye]			7.33859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15916121	Eh
Final Single Point Energy	-1261.18147743
Nuclear Repulsion	2343.9600742	Eh
Dispersion correction	-0.022316213	Eh

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