meptyl-dinocap_CONF101_gas

Title:	meptyl-dinocap_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422243
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_CONF101_gas
O	-0.671258	1.034086	1.729030
O	0.811840	3.459499	-1.106656
O	0.252232	3.442054	0.960782
O	3.997936	0.044179	-2.276749
O	3.700894	-1.939025	-1.525546
O	-1.997828	1.558184	-0.004658
N	0.638695	2.910686	-0.050167
N	3.441771	-0.761823	-1.575615
C	0.009903	-1.722175	1.868254
C	-0.673182	-2.803498	1.021605
C	-1.810994	-2.276397	0.147488
C	-2.100123	-3.143892	-1.075878
C	0.705010	-0.719938	0.970983
C	-0.982106	-3.154810	-2.118698
C	0.992773	-2.328963	2.869226
C	-0.656441	-1.787862	-2.711114
C	0.324616	0.620537	0.907412
C	1.744704	-1.148027	0.155515
C	0.971213	1.488365	0.020588
C	2.363344	-0.275923	-0.717765
C	1.981898	1.047500	-0.807355
C	0.445547	-1.855332	-3.758390
C	-1.815442	1.540542	1.176746
C	-2.723022	2.001173	2.228987
C	-3.912350	2.512758	1.914291
C	-4.901790	3.024546	2.895914
H	-0.762940	-1.206091	2.440193
H	-1.056460	-3.580168	1.689792
H	0.083057	-3.300821	0.406712
H	-1.595462	-1.260393	-0.190791
H	-2.715507	-2.191109	0.755787
H	-3.019696	-2.786824	-1.548330
H	-2.304977	-4.170775	-0.756975
H	-0.069642	-3.584416	-1.691088
H	-1.267368	-3.834251	-2.927650
H	1.482824	-1.560085	3.466183
H	0.469730	-2.999020	3.552006
H	1.770714	-2.913592	2.375164
H	-1.560369	-1.355803	-3.151038
H	-0.353285	-1.095534	-1.920895
H	2.063431	-2.180582	0.189750
H	2.461251	1.724253	-1.499287
H	0.683821	-0.867367	-4.152964
H	1.362756	-2.275821	-3.341711
H	0.156813	-2.484876	-4.601528
H	-2.391165	1.926086	3.257063
H	-4.187398	2.571788	0.865835
H	-4.556658	2.929053	3.923751
H	-5.118620	4.076820	2.701967
H	-5.849659	2.491788	2.797956

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	1.367725
O1	C17	1.355671
O2	N7	1.203056
O3	N7	1.205705
O4	N8	1.204387
O5	N8	1.206423
O6	C23	1.195530
N7	C19	1.462386
N8	C20	1.461167
C9	C15	1.528453
C9	C13	1.514182
C9	H27	1.091212
C9	C10	1.533845
C10	H28	1.093889
C10	C11	1.528572
C10	H29	1.094222
C11	H30	1.092314
C11	H31	1.093364
C11	C12	1.527340
C12	H33	1.094602
C12	H32	1.093765
C12	C14	1.528906
C13	C17	1.394853
C13	C18	1.388961
C14	H34	1.095446
C14	H35	1.094266
C14	C16	1.524979
C15	H36	1.089808
C15	H38	1.091366
C15	H37	1.090293
C16	H39	1.094209
C16	H40	1.093466
C16	C22	1.521748
C17	C19	1.399168
C18	H41	1.081170
C18	C20	1.380543
C19	C21	1.378889
C20	C21	1.380209
C21	H42	1.080067
C22	H43	1.090201
C22	H44	1.091652
C22	H45	1.091135
C23	C24	1.463931
C24	H46	1.082916
C24	C25	1.332387
C25	H47	1.085539
C25	C26	1.484757
C26	H48	1.088432
C26	H49	1.091747
C26	H50	1.091734

Total SCF energy

	Value	Units
Total Energy	-1261.15644753	Eh
Nuclear Repulsion	2532.71508802	Eh
Electronic Energy	-3793.87153554	Eh
One Electron Energy	-6752.73297824	Eh
Two Electron Energy	2958.86144269	Eh
Potential Energy	-2517.19300329	Eh
Kinetic Energy	1256.03655576	Eh
Virial Ratio	2.00407623
Dispersion correction	-0.028796371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.01057	23.18304	-1.82754
y	-27.04813	26.27198	-0.77615
z	2.17302	-0.22761	1.94541
μ [Debye]			7.06553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15644753	Eh
Final Single Point Energy	-1261.1852439
Nuclear Repulsion	2532.71508802	Eh
Dispersion correction	-0.028796371	Eh

Report data

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