meptyl-dinocap_CONF846_gas

Title:	meptyl-dinocap_CONF846_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422019
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_CONF846_gas
O	-1.165532	0.667905	0.616589
O	0.519828	2.820653	-2.134277
O	-0.512047	3.086439	-0.274894
O	4.571963	-1.495931	-0.402981
O	4.652185	0.313464	-1.545449
O	-0.559012	1.499857	2.612473
N	0.224798	2.485788	-1.014771
N	4.091795	-0.474984	-0.827325
C	-0.022090	-1.804876	1.600184
C	-0.077786	-3.171369	0.896505
C	-0.551829	-3.137198	-0.553351
C	-1.982831	-2.644035	-0.751516
C	0.720715	-0.790442	0.762293
C	-2.317894	-2.342702	-2.210995
C	0.602215	-1.924922	2.990024
C	-1.673097	-1.060950	-2.731250
C	0.130628	0.390820	0.318425
C	2.032360	-1.044769	0.382774
C	0.836160	1.255826	-0.517791
C	2.714711	-0.169489	-0.440462
C	2.124217	0.980341	-0.925817
C	-1.991469	-0.787787	-4.193602
C	-1.415493	1.304820	1.803796
C	-2.837678	1.644035	1.900380
C	-3.320072	2.226270	2.996909
C	-4.739463	2.616338	3.193961
H	-1.048263	-1.462284	1.735326
H	-0.731335	-3.821272	1.486707
H	0.912246	-3.637885	0.936216
H	-0.468934	-4.145451	-0.968751
H	0.139347	-2.526882	-1.140795
H	-2.167633	-1.740582	-0.163877
H	-2.672179	-3.398275	-0.360695
H	-2.018313	-3.187714	-2.840916
H	-3.402930	-2.257688	-2.322918
H	0.033424	-2.628175	3.599481
H	1.628751	-2.292477	2.941144
H	0.611598	-0.963723	3.501584
H	-2.012730	-0.219268	-2.119525
H	-0.587387	-1.104837	-2.604361
H	2.523335	-1.945575	0.724592
H	2.651583	1.647499	-1.591689
H	-3.067263	-0.704453	-4.356637
H	-1.533695	0.140961	-4.533981
H	-1.624525	-1.590674	-4.834917
H	-3.474376	1.414440	1.054899
H	-2.635439	2.440124	3.811799
H	-4.817337	3.691521	3.366578
H	-5.363366	2.360353	2.339511
H	-5.151639	2.131100	4.080814

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	1.370256
O1	C17	1.358569
O2	N7	1.205185
O3	N7	1.204633
O4	N8	1.205389
O5	N8	1.204736
O6	C23	1.193967
N7	C19	1.460671
N8	C20	1.462652
C9	C10	1.538041
C9	C15	1.528340
C9	C13	1.510926
C9	H27	1.090259
C10	H29	1.095161
C10	C11	1.525768
C10	H28	1.094458
C11	H31	1.093298
C11	H30	1.093619
C11	C12	1.526514
C12	C14	1.527464
C12	H32	1.093480
C12	H33	1.093993
C13	C17	1.393055
C13	C18	1.388931
C14	C16	1.526210
C14	H35	1.094101
C14	H34	1.095716
C15	H38	1.088892
C15	H37	1.091450
C15	H36	1.090654
C16	H40	1.093980
C16	C22	1.521332
C16	H39	1.094526
C17	C19	1.394729
C18	H41	1.081364
C18	C20	1.381823
C19	C21	1.378937
C20	C21	1.380711
C21	H42	1.080093
C22	H43	1.091264
C22	H45	1.091128
C22	H44	1.089949
C23	C24	1.465266
C24	H46	1.083022
C24	C25	1.331945
C25	C26	1.485144
C25	H47	1.085588
C26	H49	1.088516
C26	H48	1.091732
C26	H50	1.091720

Total SCF energy

	Value	Units
Total Energy	-1261.15734306	Eh
Nuclear Repulsion	2514.80063809	Eh
Electronic Energy	-3775.95798115	Eh
One Electron Energy	-6716.72054887	Eh
Two Electron Energy	2940.76256772	Eh
Potential Energy	-2517.19876225	Eh
Kinetic Energy	1256.04141919	Eh
Virial Ratio	2.00407305
Dispersion correction	-0.027786880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.31285	30.13378	-2.17907
y	-23.01307	22.09435	-0.91873
z	0.84858	0.29945	1.14803
μ [Debye]			6.68178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15734306	Eh
Final Single Point Energy	-1261.18512994
Nuclear Repulsion	2514.80063809	Eh
Dispersion correction	-0.027786880	Eh

Report data

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