meptyl-dinocap_CONF826_gas

Title:	meptyl-dinocap_CONF826_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422022
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_CONF826_gas
O	-0.315652	1.340106	1.364576
O	1.163891	3.563726	1.622153
O	2.425221	3.907834	-0.073833
O	4.412863	-1.803261	-1.143192
O	5.214564	0.178849	-1.261537
O	-0.906721	2.527159	-0.446577
N	1.801065	3.194646	0.667384
N	4.351160	-0.610938	-0.974916
C	-0.173021	-1.446060	0.876852
C	-0.732696	-2.059199	-0.414982
C	-1.969928	-2.923457	-0.208080
C	-2.539112	-3.451321	-1.519367
C	0.937903	-0.475702	0.542959
C	-3.766348	-4.332584	-1.327656
C	0.312514	-2.499180	1.874064
C	-4.328570	-4.874758	-2.635634
C	0.818557	0.895638	0.771065
C	2.113918	-0.950097	-0.022242
C	1.860178	1.756328	0.408948
C	3.127599	-0.081074	-0.375914
C	3.013542	1.280103	-0.178877
C	-5.549057	-5.760804	-2.433630
C	-1.118200	2.217906	0.687968
C	-2.218966	2.656649	1.548180
C	-3.125320	3.521430	1.095010
C	-4.262417	4.050588	1.889957
H	-0.983735	-0.893688	1.354699
H	0.044968	-2.653745	-0.907589
H	-0.975877	-1.249110	-1.109511
H	-2.737392	-2.341904	0.314632
H	-1.735415	-3.771451	0.441984
H	-1.764954	-4.018377	-2.047535
H	-2.792735	-2.609651	-2.172452
H	-3.512894	-5.170168	-0.668461
H	-4.544683	-3.765410	-0.805459
H	1.058066	-3.164622	1.435079
H	0.758133	-2.033259	2.752747
H	-0.513454	-3.120041	2.218352
H	-4.586885	-4.039439	-3.293436
H	-3.549509	-5.438150	-3.157966
H	2.234908	-2.009502	-0.200487
H	3.804107	1.957255	-0.466727
H	-6.357577	-5.215967	-1.943475
H	-5.933691	-6.136002	-3.382064
H	-5.312512	-6.624726	-1.810400
H	-2.256292	2.274829	2.560885
H	-3.031331	3.880830	0.075040
H	-5.211111	3.829859	1.397121
H	-4.292815	3.639656	2.897384
H	-4.199520	5.138001	1.964037

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	1.355078
O1	C23	1.368362
O2	N7	1.205734
O3	N7	1.203167
O4	N8	1.205719
O5	N8	1.204733
O6	C23	1.194803
N7	C19	1.462546
N8	C20	1.461732
C9	H27	1.091196
C9	C13	1.512360
C9	C15	1.529457
C9	C10	1.535582
C10	H29	1.094418
C10	H28	1.095859
C10	C11	1.523317
C11	C12	1.523839
C11	H30	1.095643
C11	H31	1.093926
C12	H33	1.095104
C12	C14	1.522986
C12	H32	1.095370
C13	C17	1.395295
C13	C18	1.388349
C14	H34	1.095593
C14	H35	1.095528
C14	C16	1.523434
C15	H37	1.089836
C15	H36	1.091498
C15	H38	1.089140
C16	H40	1.094156
C16	C22	1.521667
C16	H39	1.094161
C17	C19	1.398889
C18	H41	1.081087
C18	C20	1.381244
C19	C21	1.379339
C20	C21	1.380085
C21	H42	1.079993
C22	H43	1.091240
C22	H44	1.090066
C22	H45	1.091206
C23	C24	1.464290
C24	H46	1.082936
C24	C25	1.332174
C25	H47	1.085514
C25	C26	1.484904
C26	H48	1.091618
C26	H50	1.091747
C26	H49	1.088438

Total SCF energy

	Value	Units
Total Energy	-1261.15927318	Eh
Nuclear Repulsion	2351.64428333	Eh
Electronic Energy	-3612.80355651	Eh
One Electron Energy	-6390.42069804	Eh
Two Electron Energy	2777.61714152	Eh
Potential Energy	-2517.19779200	Eh
Kinetic Energy	1256.03851882	Eh
Virial Ratio	2.00407691
Dispersion correction	-0.022447857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.30521	50.80219	-2.50302
y	-40.55405	39.70766	-0.84639
z	-4.21314	5.29536	1.08222
μ [Debye]			7.25758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15927318	Eh
Final Single Point Energy	-1261.18172104
Nuclear Repulsion	2351.64428333	Eh
Dispersion correction	-0.022447857	Eh

Report data

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