ametoctradin_CONF729_water

Title:	ametoctradin_CONF729_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/239760
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF729_water
N	-0.700494	-2.883933	1.156724
N	1.140208	-3.227330	-0.273035
N	-1.710058	-0.866111	1.575664
N	-1.526912	-3.597920	1.939900
N	0.003341	-4.941150	0.950508
C	-0.767019	2.349493	-1.561712
C	-0.693536	0.846394	-1.316826
C	-1.417004	3.124079	-0.419853
C	0.234905	0.460039	-0.164035
C	-1.730514	4.578086	-0.763195
C	0.231365	-1.017806	0.113211
C	-0.525106	5.432673	-1.146496
C	1.134475	-1.914961	-0.484170
C	0.535920	5.540966	-0.058326
C	-0.745480	-1.542837	0.957984
C	2.209663	-1.407207	-1.400962
C	0.220685	-3.693604	0.558432
C	1.652033	6.506652	-0.427298
C	3.457671	-0.985238	-0.627345
C	-1.045813	-4.806105	1.767013
H	-1.338316	2.525389	-2.478682
H	0.240131	2.733063	-1.753931
H	-1.700190	0.461831	-1.124112
H	-0.345207	0.345275	-2.224409
H	-2.351894	2.624248	-0.144319
H	-0.785152	3.082932	0.471730
H	-0.042658	1.004881	0.742555
H	1.246157	0.800351	-0.390138
H	-2.452344	4.596771	-1.585849
H	-2.233955	5.041597	0.091040
H	-0.879976	6.437989	-1.395056
H	-0.065117	5.046492	-2.061767
H	0.964643	4.555417	0.144298
H	0.065154	5.864726	0.875241
H	1.845533	-0.571771	-2.000022
H	2.470040	-2.204706	-2.096807
H	2.407025	6.567315	0.357544
H	2.156831	6.196678	-1.344195
H	1.265765	7.514306	-0.591365
H	3.245718	-0.176678	0.072739
H	4.229961	-0.636019	-1.312614
H	3.868786	-1.819310	-0.058670
H	-2.339461	-1.329132	2.209704
H	-1.790123	0.130172	1.466585
H	-1.494668	-5.646816	2.273714

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C17	1.364585
N1	C15	1.356488
N1	N4	1.343915
N2	C13	1.329257
N2	C17	1.324489
N3	C15	1.330375
N3	H43	1.006252
N3	H44	1.005429
N4	C20	1.311891
N5	C20	1.336279
N5	C17	1.325644
C6	C8	1.525223
C6	C7	1.524689
C6	H22	1.094726
C6	H21	1.094602
C7	C9	1.529771
C7	H23	1.094705
C7	H24	1.093691
C8	C10	1.526535
C8	H25	1.095340
C8	H26	1.093549
C9	C11	1.503630
C9	H27	1.093526
C9	H28	1.090672
C10	C12	1.526515
C10	H29	1.094599
C10	H30	1.094538
C11	C13	1.406186
C11	C15	1.394104
C12	C14	1.523685
C12	H32	1.094736
C12	H31	1.094703
C13	C16	1.501450
C14	C18	1.521315
C14	H34	1.094527
C14	H33	1.093694
C16	C19	1.527765
C16	H35	1.090604
C16	H36	1.089955
C18	H38	1.091607
C18	H39	1.091553
C18	H37	1.090720
C19	H40	1.090326
C19	H42	1.089992
C19	H41	1.089945
C20	H45	1.079357

Solvation input


CPCM Dielectric	-0.03654266Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.53569285	Eh
Nuclear Repulsion	1557.84000145	Eh
Electronic Energy	-2418.37569430	Eh
One Electron Energy	-4256.85230172	Eh
Two Electron Energy	1838.47660742	Eh
Potential Energy	-1717.15828052	Eh
Kinetic Energy	856.62258767	Eh
Virial Ratio	2.00456806
Dispersion correction	-0.019502874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77526	-6.92932	-1.15406
y	49.94217	-46.28112	3.66105
z	-11.37097	11.68174	0.31077
μ [Debye]			9.78897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53569285	Eh
CPCM Dielectric	-0.03654266	Eh
Nuclear Repulsion	1557.84000145	Eh
Dispersion correction	-0.019502874	Eh

Report data

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