meptyl-dinocap_CONF471_gas

Title:	meptyl-dinocap_CONF471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422088
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_CONF471_gas
O	-0.904132	1.216222	0.847384
O	-0.234190	3.277775	-0.734993
O	1.862453	3.709363	-0.674502
O	4.166018	-1.981593	-0.762780
O	4.694943	-0.069119	-1.567897
O	0.073472	2.634899	2.286209
N	0.919754	2.968763	-0.571880
N	3.953100	-0.815022	-0.980809
C	-0.342870	-1.508862	1.392448
C	-0.746163	-2.717606	0.541028
C	-1.464327	-2.353885	-0.751072
C	-1.874002	-3.574911	-1.565072
C	0.592434	-0.588794	0.639142
C	-2.598965	-3.208798	-2.854559
C	0.290926	-1.940295	2.715631
C	-2.933592	-4.400159	-3.747651
C	0.292510	0.754035	0.410530
C	1.798908	-1.085032	0.164796
C	1.207700	1.567743	-0.266216
C	2.689133	-0.262672	-0.497069
C	2.415160	1.072800	-0.712681
C	-3.911128	-5.388461	-3.125943
C	-0.924865	2.218053	1.779019
C	-2.303943	2.638078	2.035844
C	-2.560475	3.602627	2.918385
C	-3.914910	4.120562	3.238001
H	-1.256846	-0.961045	1.626590
H	-1.395086	-3.354875	1.149818
H	0.134844	-3.329016	0.315382
H	-0.824446	-1.712634	-1.365669
H	-2.350981	-1.755084	-0.516532
H	-2.505384	-4.222203	-0.948708
H	-0.982498	-4.164658	-1.806287
H	-3.519876	-2.667616	-2.611508
H	-1.979658	-2.506020	-3.420509
H	-0.405764	-2.553850	3.287838
H	1.194021	-2.532098	2.557042
H	0.561412	-1.080090	3.327831
H	-3.351725	-4.027863	-4.686355
H	-2.009269	-4.920018	-4.017641
H	2.050631	-2.124623	0.322156
H	3.118624	1.714805	-1.221983
H	-4.840511	-4.894425	-2.836193
H	-4.167518	-6.182674	-3.827267
H	-3.501300	-5.865668	-2.235275
H	-3.095977	2.156280	1.476036
H	-1.725848	4.057722	3.442547
H	-3.976876	5.185845	3.006695
H	-4.698951	3.604307	2.686919
H	-4.120974	4.024680	4.305717

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	1.368225
O1	C17	1.355142
O2	N7	1.205687
O3	N7	1.203204
O4	N8	1.205719
O5	N8	1.204730
O6	C23	1.194855
N7	C19	1.462601
N8	C20	1.461748
C9	C13	1.512874
C9	C10	1.532522
C9	C15	1.529263
C9	H27	1.090999
C10	H29	1.095861
C10	H28	1.094458
C10	C11	1.522358
C11	H31	1.095320
C11	C12	1.523592
C11	H30	1.094705
C12	H33	1.095794
C12	H32	1.094319
C12	C14	1.523938
C13	C17	1.394779
C13	C18	1.388105
C14	H34	1.095458
C14	C16	1.526083
C14	H35	1.094412
C15	H38	1.089910
C15	H37	1.091312
C15	H36	1.090526
C16	H40	1.094313
C16	C22	1.522773
C16	H39	1.092980
C17	C19	1.399171
C18	H41	1.081146
C18	C20	1.380884
C19	C21	1.379224
C20	C21	1.380230
C21	H42	1.080010
C22	H43	1.091686
C22	H44	1.090122
C22	H45	1.090401
C23	C24	1.464321
C24	H46	1.082974
C24	C25	1.332307
C25	C26	1.484892
C25	H47	1.085569
C26	H49	1.088545
C26	H48	1.091865
C26	H50	1.091638

Total SCF energy

	Value	Units
Total Energy	-1261.15902610	Eh
Nuclear Repulsion	2393.04435031	Eh
Electronic Energy	-3654.20337642	Eh
One Electron Energy	-6473.24377389	Eh
Two Electron Energy	2819.04039748	Eh
Potential Energy	-2517.20091340	Eh
Kinetic Energy	1256.04188729	Eh
Virial Ratio	2.00407402
Dispersion correction	-0.023397416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22628	38.75386	-2.47242
y	-35.58524	34.81846	-0.76679
z	-1.53272	2.63814	1.10542
μ [Debye]			7.15452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1590261	Eh
Final Single Point Energy	-1261.18242352
Nuclear Repulsion	2393.04435031	Eh
Dispersion correction	-0.023397416	Eh

Report data

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