meptyl-dinocap_CONF1636_gas

Title:	meptyl-dinocap_CONF1636_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422179
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_CONF1636_gas
O	-0.764979	1.331578	1.097413
O	1.254900	3.540826	-1.406489
O	0.408838	3.647874	0.558336
O	4.095198	-1.910621	-1.022011
O	4.556779	0.015186	-1.836817
O	0.195711	1.586117	3.109749
N	0.933606	3.056573	-0.350669
N	3.869683	-0.739437	-1.196635
C	-0.193400	-1.468950	1.551051
C	-0.674758	-2.642749	0.691900
C	-1.489799	-2.233785	-0.527705
C	-1.991400	-3.430884	-1.324835
C	0.689588	-0.530019	0.760980
C	-2.802847	-3.041847	-2.553473
C	0.534510	-1.955040	2.804798
C	-3.288089	-4.242003	-3.356468
C	0.388859	0.820633	0.595971
C	1.848347	-1.016362	0.170254
C	1.228555	1.637835	-0.162643
C	2.662555	-0.189516	-0.580237
C	2.360663	1.142920	-0.776191
C	-4.092926	-3.847634	-4.585984
C	-0.735054	1.788692	2.389589
C	-1.961087	2.493792	2.763663
C	-2.939257	2.821653	1.920789
C	-4.163390	3.568826	2.311326
H	-1.084217	-0.926197	1.872917
H	-1.280319	-3.294814	1.328985
H	0.178809	-3.253426	0.377308
H	-0.888942	-1.593842	-1.181993
H	-2.340485	-1.622315	-0.207613
H	-2.598468	-4.072084	-0.676627
H	-1.136512	-4.041929	-1.634296
H	-3.663840	-2.438137	-2.246161
H	-2.198702	-2.394966	-3.198834
H	1.411209	-2.555531	2.554924
H	0.862733	-1.119363	3.420593
H	-0.127072	-2.579762	3.405885
H	-2.427293	-4.845240	-3.660488
H	-3.894192	-4.887319	-2.713370
H	2.116831	-2.056390	0.293557
H	2.989761	1.780525	-1.379730
H	-3.501795	-3.231952	-5.265768
H	-4.427920	-4.722585	-5.143212
H	-4.979405	-3.273220	-4.312272
H	-2.008581	2.774528	3.808387
H	-2.858718	2.549369	0.874623
H	-4.227298	4.507412	1.757869
H	-5.059551	2.999394	2.059027
H	-4.188557	3.796639	3.375042

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	1.370973
O1	C17	1.357885
O2	N7	1.205192
O3	N7	1.204703
O4	N8	1.205414
O5	N8	1.204736
O6	C23	1.194148
N7	C19	1.461221
N8	C20	1.462709
C9	C13	1.511778
C9	C15	1.529058
C9	C10	1.532204
C9	H27	1.091665
C10	H29	1.095660
C10	H28	1.094427
C10	C11	1.522820
C11	H30	1.094828
C11	H31	1.095455
C11	C12	1.523176
C12	H33	1.095434
C12	C14	1.522940
C12	H32	1.095373
C13	C18	1.388600
C13	C17	1.393530
C14	H34	1.095543
C14	C16	1.523363
C14	H35	1.095416
C15	H37	1.088710
C15	H36	1.091617
C15	H38	1.090538
C16	H40	1.094243
C16	H39	1.094209
C16	C22	1.521512
C17	C19	1.395852
C18	C20	1.381972
C18	H41	1.081178
C19	C21	1.379511
C20	C21	1.380189
C21	H42	1.080076
C22	H43	1.091149
C22	H45	1.091199
C22	H44	1.090075
C23	C24	1.462961
C24	C25	1.332196
C24	H46	1.082828
C25	C26	1.486367
C25	H47	1.084015
C26	H50	1.088129
C26	H49	1.091335
C26	H48	1.091486

Total SCF energy

	Value	Units
Total Energy	-1261.15971059	Eh
Nuclear Repulsion	2407.47410205	Eh
Electronic Energy	-3668.63381264	Eh
One Electron Energy	-6501.95791331	Eh
Two Electron Energy	2833.32410067	Eh
Potential Energy	-2517.20523620	Eh
Kinetic Energy	1256.04552561	Eh
Virial Ratio	2.00407166
Dispersion correction	-0.024004489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.47909	40.05802	-2.42107
y	-32.54678	31.89159	-0.65519
z	-6.39657	7.04403	0.64746
μ [Debye]			6.58421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15971059	Eh
Final Single Point Energy	-1261.18371508
Nuclear Repulsion	2407.47410205	Eh
Dispersion correction	-0.024004489	Eh

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