meptyl-dinocap_CONF168_gas

Title:	meptyl-dinocap_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422176
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_CONF168_gas
O	-0.526815	0.808872	1.315332
O	0.419495	3.296181	0.906245
O	1.422505	3.476099	-0.977811
O	4.932260	0.249427	-1.636074
O	4.631575	-1.766100	-0.978170
O	-1.472279	1.426999	-0.625035
N	1.046021	2.849690	-0.022064
N	4.301231	-0.610655	-1.076325
C	0.260754	-1.889679	1.510721
C	0.148619	-3.200672	0.724868
C	-0.450494	-3.075764	-0.672156
C	-1.888756	-2.570741	-0.695700
C	1.064585	-0.837216	0.779324
C	-2.468864	-2.527584	-2.103759
C	0.870917	-2.130775	2.893072
C	-3.943868	-2.140333	-2.163343
C	0.640647	0.490528	0.704818
C	2.281870	-1.171789	0.202401
C	1.421659	1.437602	0.035286
C	3.032196	-0.222010	-0.463353
C	2.611903	1.088319	-0.568047
C	-4.244018	-0.748260	-1.622912
C	-1.554093	1.307636	0.561538
C	-2.700771	1.615312	1.417699
C	-3.836235	2.067991	0.887225
C	-5.055519	2.410133	1.662140
H	-0.749623	-1.510479	1.664923
H	-0.465397	-3.884842	1.318910
H	1.130335	-3.680813	0.659775
H	-0.412763	-4.059551	-1.149092
H	0.172418	-2.423764	-1.292792
H	-1.939694	-1.570905	-0.257263
H	-2.510618	-3.213746	-0.061724
H	-1.885559	-1.825823	-2.708948
H	-2.342555	-3.508880	-2.572185
H	1.885765	-2.525652	2.816952
H	0.914507	-1.211450	3.476936
H	0.275710	-2.853724	3.452320
H	-4.278002	-2.200594	-3.202196
H	-4.535048	-2.880594	-1.615211
H	2.639977	-2.190205	0.257866
H	3.197240	1.825470	-1.097598
H	-3.627110	0.007960	-2.110950
H	-5.289071	-0.482272	-1.786068
H	-4.056097	-0.677366	-0.550761
H	-2.592728	1.468843	2.485265
H	-3.887115	2.200351	-0.188944
H	-5.904685	1.815917	1.318944
H	-4.929533	2.247219	2.730976
H	-5.326228	3.455591	1.502551

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	1.368310
O1	C17	1.355374
O2	N7	1.205673
O3	N7	1.203155
O4	N8	1.204682
O5	N8	1.205742
O6	C23	1.195365
N7	C19	1.462322
N8	C20	1.461927
C9	C10	1.532593
C9	C15	1.530137
C9	C13	1.512866
C9	H27	1.090153
C10	H28	1.094527
C10	H29	1.094778
C10	C11	1.525193
C11	H31	1.094675
C11	H30	1.093951
C11	C12	1.524533
C12	H32	1.092929
C12	H33	1.096400
C12	C14	1.523489
C13	C18	1.388006
C13	C17	1.395772
C14	H34	1.094973
C14	H35	1.094677
C14	C16	1.526155
C15	H37	1.089934
C15	H36	1.091622
C15	H38	1.090727
C16	H40	1.094499
C16	C22	1.523162
C16	H39	1.092928
C17	C19	1.398285
C18	C20	1.381411
C18	H41	1.080966
C19	C21	1.379380
C20	C21	1.380061
C21	H42	1.080016
C22	H44	1.090644
C22	H45	1.090802
C22	H43	1.091158
C23	C24	1.463744
C24	H46	1.082970
C24	C25	1.332516
C25	H47	1.085471
C25	C26	1.484657
C26	H48	1.091769
C26	H49	1.088496
C26	H50	1.091666

Total SCF energy

	Value	Units
Total Energy	-1261.15810368	Eh
Nuclear Repulsion	2496.52721963	Eh
Electronic Energy	-3757.68532330	Eh
One Electron Energy	-6680.23247246	Eh
Two Electron Energy	2922.54714916	Eh
Potential Energy	-2517.19590332	Eh
Kinetic Energy	1256.03779964	Eh
Virial Ratio	2.00407655
Dispersion correction	-0.027388628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.50503	40.33138	-2.17365
y	-25.97149	24.91727	-1.05423
z	3.30459	-1.83725	1.46734
μ [Debye]			7.18446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15810368	Eh
Final Single Point Energy	-1261.18549231
Nuclear Repulsion	2496.52721963	Eh
Dispersion correction	-0.027388628	Eh

Report data

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