meptyl-dinocap_CONF1453_gas

Title:	meptyl-dinocap_CONF1453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422183
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_CONF1453_gas
O	-0.382021	1.133841	1.181240
O	0.923170	3.463519	1.469648
O	2.285017	3.848989	-0.137530
O	5.374101	0.281708	-1.042882
O	4.693740	-1.744778	-0.918973
O	-0.921095	2.246413	-0.692599
N	1.653703	3.114451	0.576276
N	4.545416	-0.555221	-0.789361
C	-0.063750	-1.602701	0.785176
C	-0.952717	-1.724031	-0.463999
C	-2.244070	-2.500202	-0.235047
C	-3.140960	-2.496717	-1.467214
C	1.042909	-0.609520	0.509366
C	-4.503102	-3.151446	-1.250902
C	0.461805	-2.959752	1.244666
C	-4.467004	-4.617983	-0.825798
C	0.821418	0.759866	0.682777
C	2.278637	-1.020159	0.034430
C	1.824172	1.677784	0.365182
C	3.254585	-0.092077	-0.282924
C	3.042663	1.261966	-0.134426
C	-3.750110	-5.528842	-1.812702
C	-1.198642	1.929440	0.425757
C	-2.406216	2.270348	1.180451
C	-3.356169	3.022069	0.626147
C	-4.610315	3.438913	1.302870
H	-0.678077	-1.201834	1.595448
H	-0.372204	-2.195888	-1.264570
H	-1.204076	-0.726364	-0.835034
H	-2.786456	-2.060637	0.610039
H	-2.015120	-3.530062	0.051936
H	-2.617632	-2.980786	-2.297616
H	-3.301448	-1.462271	-1.786004
H	-5.055810	-2.578956	-0.499366
H	-5.081120	-3.066749	-2.176277
H	0.940268	-3.514727	0.435658
H	1.180603	-2.858885	2.058237
H	-0.356336	-3.577978	1.610969
H	-4.005336	-4.712588	0.160959
H	-5.495798	-4.964995	-0.700144
H	2.483397	-2.072250	-0.099893
H	3.805988	1.981556	-0.391402
H	-3.822006	-6.573424	-1.509508
H	-4.180794	-5.446447	-2.812239
H	-2.688908	-5.289733	-1.894229
H	-2.491717	1.905788	2.196478
H	-3.211636	3.367399	-0.392760
H	-4.673508	4.527776	1.347065
H	-5.481090	3.102780	0.736939
H	-4.686255	3.049653	2.316399

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	1.367700
O1	C17	1.355208
O2	N7	1.205670
O3	N7	1.203172
O4	N8	1.204758
O5	N8	1.205755
O6	C23	1.195083
N7	C19	1.462064
N8	C20	1.461925
C9	C13	1.512341
C9	C15	1.526082
C9	H27	1.092993
C9	C10	1.537993
C10	H28	1.095700
C10	C11	1.523960
C10	H29	1.093704
C11	C12	1.524027
C11	H30	1.096162
C11	H31	1.093338
C12	H33	1.094286
C12	C14	1.526726
C12	H32	1.094423
C13	C18	1.386078
C13	C17	1.397980
C14	C16	1.527333
C14	H34	1.094549
C14	H35	1.094348
C15	H37	1.090295
C15	H38	1.088915
C15	H36	1.091521
C16	H39	1.093516
C16	H40	1.092988
C16	C22	1.522360
C17	C19	1.396050
C18	H41	1.080215
C18	C20	1.383663
C19	C21	1.381026
C20	C21	1.378548
C21	H42	1.080052
C22	H45	1.090857
C22	H44	1.091491
C22	H43	1.090068
C23	C24	1.464246
C24	H46	1.082832
C24	C25	1.332197
C25	H47	1.085502
C25	C26	1.484788
C26	H49	1.091564
C26	H48	1.091590
C26	H50	1.088362

Total SCF energy

	Value	Units
Total Energy	-1261.15767114	Eh
Nuclear Repulsion	2398.73566624	Eh
Electronic Energy	-3659.89333738	Eh
One Electron Energy	-6484.54776572	Eh
Two Electron Energy	2824.65442834	Eh
Potential Energy	-2517.19326157	Eh
Kinetic Energy	1256.03559043	Eh
Virial Ratio	2.00407797
Dispersion correction	-0.024137892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.52816	49.90493	-2.62323
y	-38.13085	37.13867	-0.99218
z	-3.28639	4.23274	0.94634
μ [Debye]			7.52361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15767114	Eh
Final Single Point Energy	-1261.18180903
Nuclear Repulsion	2398.73566624	Eh
Dispersion correction	-0.024137892	Eh

Report data

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