meptyl-dinocap_CONF176_gas

Title:	meptyl-dinocap_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422171
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_CONF176_gas
O	-0.663062	0.908150	1.625517
O	0.104209	3.344537	0.721204
O	0.699275	3.242261	-1.334782
O	4.273593	0.080077	-2.080651
O	4.214676	-1.808221	-1.072632
O	-1.975235	1.291862	-0.156296
N	0.555762	2.769855	-0.238016
N	3.796694	-0.699528	-1.295553
C	0.153733	-1.735819	1.945469
C	-1.025199	-2.350313	1.162967
C	-0.622507	-3.288033	0.024501
C	-1.675501	-3.403576	-1.077060
C	0.893157	-0.759132	1.056880
C	-1.924041	-2.120086	-1.870977
C	1.053859	-2.805438	2.553661
C	-0.680316	-1.536237	-2.532106
C	0.398024	0.535836	0.869055
C	2.030729	-1.131106	0.356323
C	1.010878	1.394953	-0.044090
C	2.615328	-0.266164	-0.551883
C	2.107698	0.994596	-0.781088
C	-0.987279	-0.321095	-3.394726
C	-1.818061	1.327493	1.028757
C	-2.775710	1.769937	2.043406
C	-3.985446	2.199077	1.685953
C	-5.024932	2.683474	2.628918
H	-0.272195	-1.170003	2.776927
H	-1.645441	-1.541955	0.770704
H	-1.662650	-2.889057	1.870061
H	-0.418496	-4.283824	0.425563
H	0.316733	-2.958481	-0.427173
H	-2.620194	-3.746270	-0.643098
H	-1.362198	-4.189766	-1.770423
H	-2.668779	-2.336363	-2.643313
H	-2.379336	-1.353716	-1.237265
H	0.479837	-3.410158	3.256085
H	1.466929	-3.490529	1.812973
H	1.886312	-2.364369	3.102629
H	0.045689	-1.246869	-1.767362
H	-0.190735	-2.308193	-3.135110
H	2.459866	-2.110853	0.504638
H	2.560038	1.660940	-1.500824
H	-1.688401	-0.567340	-4.193993
H	-1.427832	0.478752	-2.799453
H	-0.084243	0.074501	-3.860280
H	-2.464602	1.749618	3.080438
H	-4.240007	2.206039	0.630724
H	-5.299111	3.713729	2.393860
H	-5.937305	2.092021	2.530649
H	-4.697661	2.643519	3.666214

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	1.366014
O1	C17	1.355270
O2	N7	1.205928
O3	N7	1.202771
O4	N8	1.204822
O5	N8	1.205655
O6	C23	1.195961
N7	C19	1.461196
N8	C20	1.461669
C9	C13	1.513359
C9	H27	1.092193
C9	C15	1.524536
C9	C10	1.542658
C10	H28	1.091794
C10	C11	1.528916
C10	H29	1.093879
C11	H30	1.092736
C11	C12	1.528261
C11	H31	1.093063
C12	H32	1.094626
C12	H33	1.094078
C12	C14	1.529517
C13	C17	1.399063
C13	C18	1.386800
C14	H35	1.093713
C14	H34	1.094492
C14	C16	1.524737
C15	H37	1.090227
C15	H36	1.090223
C15	H38	1.090360
C16	C22	1.521483
C16	H40	1.095089
C16	H39	1.093458
C17	C19	1.395531
C18	H41	1.079843
C18	C20	1.383734
C19	C21	1.380748
C20	C21	1.378310
C21	H42	1.080114
C22	H44	1.090042
C22	H43	1.091346
C22	H45	1.090280
C23	C24	1.463681
C24	H46	1.082883
C24	C25	1.332439
C25	H47	1.085522
C25	C26	1.484707
C26	H50	1.088433
C26	H48	1.091720
C26	H49	1.091741

Total SCF energy

	Value	Units
Total Energy	-1261.15545484	Eh
Nuclear Repulsion	2551.71378569	Eh
Electronic Energy	-3812.86924053	Eh
One Electron Energy	-6790.75582540	Eh
Two Electron Energy	2977.88658488	Eh
Potential Energy	-2517.18585287	Eh
Kinetic Energy	1256.03039803	Eh
Virial Ratio	2.00408036
Dispersion correction	-0.029446376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.75464	26.87963	-1.87501
y	-24.32002	23.54925	-0.77077
z	2.25700	-0.27344	1.98356
μ [Debye]			7.20916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15545484	Eh
Final Single Point Energy	-1261.18490122
Nuclear Repulsion	2551.71378569	Eh
Dispersion correction	-0.029446376	Eh

Report data

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