meptyl-dinocap_CONF767_gas

Title:	meptyl-dinocap_CONF767_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422040
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_CONF767_gas
O	-0.751961	1.762829	-0.406078
O	0.943407	3.675322	0.445713
O	2.316721	2.915495	1.903387
O	3.825689	-2.409336	-0.775230
O	4.825730	-0.903978	0.373702
O	-1.032990	1.776464	1.822450
N	1.589237	2.792539	0.953356
N	3.868768	-1.344930	-0.210494
C	-0.825510	-0.793800	-1.683760
C	-2.077693	-0.985229	-0.817158
C	-1.850332	-1.693405	0.515950
C	-1.233015	-3.086562	0.422504
C	0.373626	-0.232574	-0.947195
C	-2.027922	-4.076357	-0.420273
C	-1.137783	-0.003691	-2.956133
C	-1.448815	-5.485356	-0.387135
C	0.375923	1.017781	-0.323674
C	1.541141	-0.981529	-0.907791
C	1.522340	1.468546	0.336285
C	2.662176	-0.521249	-0.241369
C	2.666816	0.699001	0.399633
C	-2.241467	-6.472599	-1.231036
C	-1.389494	2.144820	0.742803
C	-2.528240	3.006716	0.420740
C	-3.317276	3.471472	1.388609
C	-4.485758	4.362074	1.173816
H	-0.517945	-1.792546	-2.010800
H	-2.793294	-1.553126	-1.419106
H	-2.565028	-0.025428	-0.635851
H	-2.815933	-1.770366	1.024494
H	-1.228390	-1.070913	1.165066
H	-1.134819	-3.483771	1.437131
H	-0.208505	-3.025344	0.040613
H	-3.065743	-4.101300	-0.069324
H	-2.073475	-3.737797	-1.461243
H	-0.260403	0.077320	-3.597967
H	-1.916969	-0.512008	-3.525546
H	-1.490705	1.003169	-2.740113
H	-0.410685	-5.458497	-0.732040
H	-1.410711	-5.835728	0.648520
H	1.567805	-1.944532	-1.398541
H	3.539299	1.053411	0.928562
H	-3.275443	-6.544117	-0.889645
H	-2.263726	-6.170182	-2.279368
H	-1.811340	-7.473225	-1.187578
H	-2.696540	3.260706	-0.618510
H	-3.096858	3.190960	2.413859
H	-4.647362	4.590851	0.122057
H	-5.394166	3.906727	1.572719
H	-4.349790	5.301421	1.713236

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	C17	1.354256
O1	C23	1.368318
O2	N7	1.205862
O3	N7	1.202876
O4	N8	1.205713
O5	N8	1.204782
O6	C23	1.195165
N7	C19	1.462262
N8	C20	1.461256
C9	C13	1.515068
C9	H27	1.095009
C9	C15	1.529941
C9	C10	1.534798
C10	H29	1.091598
C10	H28	1.094044
C10	C11	1.526559
C11	C12	1.526663
C11	H30	1.094041
C11	H31	1.093462
C12	H33	1.095084
C12	H32	1.094023
C12	C14	1.523760
C13	C17	1.397201
C13	C18	1.387652
C14	H34	1.095837
C14	C16	1.523726
C14	H35	1.095590
C15	H36	1.090096
C15	H38	1.088570
C15	H37	1.090756
C16	H40	1.093981
C16	C22	1.521550
C16	H39	1.094255
C17	C19	1.397500
C18	C20	1.383002
C18	H41	1.081167
C19	C21	1.380593
C20	C21	1.378374
C21	H42	1.080092
C22	H45	1.090023
C22	H44	1.091307
C22	H43	1.091224
C23	C24	1.464012
C24	H46	1.082994
C24	C25	1.332421
C25	H47	1.085545
C25	C26	1.484809
C26	H50	1.091712
C26	H49	1.091636
C26	H48	1.088417

Total SCF energy

	Value	Units
Total Energy	-1261.15628907	Eh
Nuclear Repulsion	2457.42170542	Eh
Electronic Energy	-3718.57799448	Eh
One Electron Energy	-6601.96594798	Eh
Two Electron Energy	2883.38795350	Eh
Potential Energy	-2517.18979862	Eh
Kinetic Energy	1256.03350956	Eh
Virial Ratio	2.00407854
Dispersion correction	-0.026239869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.93244	39.30518	-2.62726
y	-29.95396	30.03563	0.08167
z	-10.63541	9.68582	-0.94959
μ [Debye]			7.10380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15628907	Eh
Final Single Point Energy	-1261.18252893
Nuclear Repulsion	2457.42170542	Eh
Dispersion correction	-0.026239869	Eh

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