meptyldinocap_CONF848_octanol

Title:	meptyldinocap_CONF848_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/238028
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF848_octanol
O	-1.159531	0.674523	0.578575
O	-0.503952	3.065133	-0.373538
O	0.492033	2.742881	-2.236878
O	4.562138	-1.533615	-0.428679
O	4.639354	0.240728	-1.613097
O	-0.551089	1.573347	2.537064
N	0.223205	2.437270	-1.101165
N	4.073835	-0.521707	-0.868328
C	-0.023556	-1.780616	1.612605
C	-0.104929	-3.147293	0.909993
C	-0.576504	-3.112058	-0.541029
C	-1.998767	-2.595887	-0.747930
C	0.723268	-0.782412	0.759455
C	-2.309765	-2.252853	-2.204075
C	0.620359	-1.911637	2.991437
C	-1.635671	-0.972488	-2.689523
C	0.136511	0.388412	0.287591
C	2.032303	-1.050594	0.378337
C	0.838865	1.227435	-0.578234
C	2.708742	-0.200105	-0.476151
C	2.121719	0.939196	-0.990730
C	-1.945274	-0.649917	-4.143222
C	-1.422217	1.315197	1.754576
C	-2.852335	1.580374	1.877403
C	-3.351152	2.110629	2.996364
C	-4.784443	2.408619	3.220866
H	-1.042521	-1.424580	1.765875
H	-0.769622	-3.782816	1.502831
H	0.878064	-3.627860	0.949607
H	-0.510540	-4.125535	-0.947101
H	0.129059	-2.520852	-1.131817
H	-2.185581	-1.707763	-0.137973
H	-2.702829	-3.352114	-0.388753
H	-2.018047	-3.088771	-2.850197
H	-3.391998	-2.143907	-2.324904
H	0.047698	-2.605616	3.608323
H	1.640782	-2.294746	2.930232
H	0.651241	-0.953649	3.510660
H	-1.959608	-0.139230	-2.058049
H	-0.551119	-1.045689	-2.565301
H	2.517594	-1.945861	0.743016
H	2.646417	1.593033	-1.672327
H	-3.018753	-0.532839	-4.305800
H	-1.463903	0.277963	-4.456755
H	-1.596719	-1.440951	-4.810272
H	-3.490325	1.327049	1.039133
H	-2.677737	2.344320	3.815387
H	-5.406010	2.158101	2.362874
H	-5.150819	1.859197	4.090904
H	-4.917395	3.467480	3.453233

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	1.364714
O1	C17	1.358770
O2	N7	1.205160
O3	N7	1.206445
O4	N8	1.206519
O5	N8	1.206565
O6	C23	1.199080
N7	C19	1.454715
N8	C20	1.456266
C9	C10	1.538860
C9	C15	1.527407
C9	C13	1.510636
C9	H27	1.090203
C10	C11	1.526135
C10	H29	1.094892
C10	H28	1.094150
C11	C12	1.527112
C11	H30	1.093792
C11	H31	1.093789
C12	C14	1.527989
C12	H33	1.093888
C12	H32	1.093486
C13	C17	1.392037
C13	C18	1.389513
C14	C16	1.526236
C14	H34	1.096053
C14	H35	1.094394
C15	H37	1.091688
C15	H36	1.090915
C15	H38	1.090086
C16	C22	1.520903
C16	H39	1.094538
C16	H40	1.094094
C17	C19	1.395318
C18	C20	1.382408
C18	H41	1.081666
C19	C21	1.378024
C20	C21	1.381084
C21	H42	1.080456
C22	H43	1.092015
C22	H45	1.091870
C22	H44	1.091321
C23	C24	1.459672
C24	C25	1.334939
C24	H46	1.083467
C25	C26	1.481054
C25	H47	1.085771
C26	H49	1.092274
C26	H50	1.092180
C26	H48	1.088694

Solvation input


CPCM Dielectric	-0.02681554Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.17210146	Eh
Nuclear Repulsion	2523.32142609	Eh
Electronic Energy	-3784.49352755	Eh
One Electron Energy	-6733.71864014	Eh
Two Electron Energy	2949.22511259	Eh
Potential Energy	-2517.19259107	Eh
Kinetic Energy	1256.02048961	Eh
Virial Ratio	2.00410153
Dispersion correction	-0.028247539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.28523	29.63216	-2.65307
y	-22.70123	21.26823	-1.43299
z	1.76989	-0.25176	1.51812
μ [Debye]			8.58096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.17210146	Eh
CPCM Dielectric	-0.02681554	Eh
Nuclear Repulsion	2523.32142609	Eh
Dispersion correction	-0.028247539	Eh

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