meptyl-dinocap_CONF84_gas

Title:	meptyl-dinocap_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422020
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_CONF84_gas
O	-0.409546	0.866466	1.483774
O	0.480726	3.356848	0.976281
O	1.410479	3.491560	-0.948694
O	4.944075	0.302939	-1.654469
O	4.704904	-1.695276	-0.922909
O	-1.407136	1.394464	-0.458660
N	1.082567	2.891464	0.041083
N	4.353334	-0.547885	-1.039342
C	0.438267	-1.821879	1.727543
C	-0.193748	-2.826747	0.756033
C	-1.170241	-2.201831	-0.230732
C	-1.871508	-3.230724	-1.109353
C	1.212320	-0.760772	0.975784
C	-2.694682	-2.614391	-2.236865
C	1.317016	-2.525546	2.760805
C	-3.804124	-1.676181	-1.773913
C	0.754156	0.552981	0.862962
C	2.404696	-1.096979	0.349639
C	1.491169	1.490484	0.133383
C	3.108001	-0.158301	-0.380320
C	2.662592	1.141888	-0.505922
C	-4.658951	-1.174442	-2.928971
C	-1.466677	1.297472	0.731445
C	-2.617375	1.572713	1.594084
C	-3.778385	1.957019	1.065232
C	-5.003883	2.264683	1.845011
H	-0.374147	-1.338023	2.271929
H	-0.711171	-3.588453	1.348324
H	0.595703	-3.356618	0.211041
H	-0.648442	-1.482964	-0.870430
H	-1.918000	-1.627199	0.324481
H	-2.515262	-3.862642	-0.487874
H	-1.123922	-3.900534	-1.545877
H	-2.027617	-2.070908	-2.914299
H	-3.135077	-3.420041	-2.832745
H	1.769976	-1.815736	3.452656
H	0.718318	-3.225025	3.344764
H	2.120530	-3.100651	2.298454
H	-4.436447	-2.193063	-1.044532
H	-3.372386	-0.817913	-1.252095
H	2.781420	-2.108055	0.418772
H	3.212948	1.870989	-1.082083
H	-5.139550	-2.000132	-3.456402
H	-5.445223	-0.501798	-2.585235
H	-4.055369	-0.628430	-3.655583
H	-2.491073	1.459440	2.663681
H	-3.845658	2.059464	-0.013463
H	-4.860499	2.132652	2.915868
H	-5.319631	3.293992	1.664445
H	-5.831222	1.628141	1.525572

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	1.355685
O1	C23	1.367220
O2	N7	1.205566
O3	N7	1.203038
O4	N8	1.204682
O5	N8	1.205680
O6	C23	1.195534
N7	C19	1.462265
N8	C20	1.461828
C9	C13	1.513356
C9	C15	1.528063
C9	H27	1.091095
C9	C10	1.533960
C10	H28	1.094866
C10	H29	1.095907
C10	C11	1.522420
C11	H31	1.094352
C11	C12	1.523933
C11	H30	1.094649
C12	H33	1.094570
C12	H32	1.095434
C12	C14	1.526029
C13	C17	1.395919
C13	C18	1.388111
C14	H35	1.094574
C14	H34	1.095110
C14	C16	1.524934
C15	H36	1.089799
C15	H38	1.090939
C15	H37	1.090284
C16	H40	1.093305
C16	C22	1.522048
C16	H39	1.094987
C17	C19	1.397993
C18	H41	1.081191
C18	C20	1.381519
C19	C21	1.379298
C20	C21	1.380093
C21	H42	1.080019
C22	H43	1.091294
C22	H44	1.090334
C22	H45	1.091057
C23	C24	1.464244
C24	H46	1.082968
C24	C25	1.332411
C25	H47	1.085635
C25	C26	1.484775
C26	H50	1.091658
C26	H48	1.088451
C26	H49	1.091686

Total SCF energy

	Value	Units
Total Energy	-1261.15906453	Eh
Nuclear Repulsion	2472.16435505	Eh
Electronic Energy	-3733.32341958	Eh
One Electron Energy	-6631.51857298	Eh
Two Electron Energy	2898.19515340	Eh
Potential Energy	-2517.19545445	Eh
Kinetic Energy	1256.03638992	Eh
Virial Ratio	2.00407844
Dispersion correction	-0.026006414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.19020	42.07987	-2.11033
y	-27.29664	26.23831	-1.05834
z	0.25575	1.33295	1.58870
μ [Debye]			7.23299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15906453	Eh
Final Single Point Energy	-1261.18507094
Nuclear Repulsion	2472.16435505	Eh
Dispersion correction	-0.026006414	Eh

Report data

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