meptyl-dinocap_CONF816_gas

Title:	meptyl-dinocap_CONF816_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422025
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_CONF816_gas
O	-0.876406	0.794960	0.458602
O	-0.239147	3.105070	-0.679633
O	1.782399	3.716698	-0.330918
O	4.730813	-1.648719	-0.594647
O	5.138332	0.389192	-1.111097
O	-0.310445	1.887453	2.331559
N	0.918191	2.884189	-0.423423
N	4.412725	-0.493719	-0.730235
C	-0.064531	-1.884751	0.891836
C	-0.059296	-3.154328	0.034643
C	-0.477938	-2.954040	-1.419577
C	-1.876029	-2.371182	-1.617732
C	0.845209	-0.810238	0.339768
C	-2.982888	-3.202504	-0.977200
C	0.332737	-2.191782	2.337696
C	-4.393612	-2.766018	-1.361021
C	0.421118	0.509665	0.189139
C	2.161156	-1.118632	0.023442
C	1.321450	1.489325	-0.242495
C	3.031825	-0.136820	-0.407603
C	2.633764	1.178358	-0.534075
C	-4.736354	-1.345876	-0.931884
C	-1.156789	1.574540	1.548243
C	-2.572367	1.931470	1.632795
C	-3.458053	1.747160	0.654387
C	-4.885306	2.153312	0.726977
H	-1.085862	-1.501525	0.908925
H	-0.723475	-3.878288	0.514674
H	0.930760	-3.620475	0.062033
H	-0.424332	-3.922880	-1.924848
H	0.249958	-2.315140	-1.928134
H	-2.064898	-2.294560	-2.693223
H	-1.910347	-1.344546	-1.241992
H	-2.848403	-4.251844	-1.259721
H	-2.891838	-3.172002	0.114087
H	-0.349271	-2.922878	2.773494
H	1.341232	-2.605252	2.394824
H	0.306109	-1.295366	2.957355
H	-4.522454	-2.860967	-2.443270
H	-5.109641	-3.458332	-0.911117
H	2.513646	-2.135165	0.128286
H	3.323898	1.944960	-0.854148
H	-4.136469	-0.606979	-1.464491
H	-5.783446	-1.114915	-1.129858
H	-4.561389	-1.205534	0.137403
H	-2.854284	2.417572	2.558648
H	-3.141651	1.283024	-0.272777
H	-5.143071	2.599619	1.685707
H	-5.114978	2.873491	-0.060686
H	-5.535796	1.292702	0.558242

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	1.368823
O1	C17	1.355571
O2	N7	1.205763
O3	N7	1.203530
O4	N8	1.205649
O5	N8	1.204613
O6	C23	1.194904
N7	C19	1.463215
N8	C20	1.462311
C9	C13	1.512278
C9	C15	1.530556
C9	C10	1.531872
C9	H27	1.090996
C10	C11	1.526477
C10	H29	1.094648
C10	H28	1.093472
C11	H31	1.093918
C11	H30	1.093994
C11	C12	1.527628
C12	C14	1.525292
C12	H32	1.094634
C12	H33	1.093773
C13	C17	1.394520
C13	C18	1.388123
C14	H35	1.095503
C14	H34	1.094997
C14	C16	1.525772
C15	H38	1.090068
C15	H37	1.091459
C15	H36	1.090668
C16	H39	1.094019
C16	C22	1.522640
C16	H40	1.092891
C17	C19	1.398799
C18	H41	1.081009
C18	C20	1.381238
C19	C21	1.379814
C20	C21	1.379906
C21	H42	1.080005
C22	H45	1.092558
C22	H43	1.090642
C22	H44	1.090384
C23	C24	1.462330
C24	C25	1.332551
C24	H46	1.083040
C25	C26	1.485692
C25	H47	1.084051
C26	H48	1.088483
C26	H50	1.091906
C26	H49	1.091705

Total SCF energy

	Value	Units
Total Energy	-1261.15550294	Eh
Nuclear Repulsion	2496.27169173	Eh
Electronic Energy	-3757.42719467	Eh
One Electron Energy	-6679.32960152	Eh
Two Electron Energy	2921.90240686	Eh
Potential Energy	-2517.19421934	Eh
Kinetic Energy	1256.03871640	Eh
Virial Ratio	2.00407375
Dispersion correction	-0.027990508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.11731	43.51781	-2.59950
y	-29.77017	28.35596	-1.41421
z	-0.95478	0.96929	0.01451
μ [Debye]			7.52201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15550294	Eh
Final Single Point Energy	-1261.18349345
Nuclear Repulsion	2496.27169173	Eh
Dispersion correction	-0.027990508	Eh

Report data

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