ametoctradin_CONF989_water

Title:	ametoctradin_CONF989_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/239516
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF989_water
N	-0.090534	-2.679073	1.754911
N	0.014599	-2.929208	-0.583815
N	0.701693	-0.884234	2.942128
N	-0.524485	-3.356821	2.831856
N	-0.927346	-4.521462	0.932282
C	1.125396	2.932966	0.516682
C	0.459425	1.567905	0.616443
C	0.156522	4.105760	0.640656
C	1.470082	0.428867	0.451822
C	-0.943947	4.151131	-0.418285
C	0.855044	-0.942398	0.511796
C	-0.426854	4.187968	-1.851007
C	0.599147	-1.736023	-0.623977
C	-1.536452	4.340581	-2.883324
C	0.498473	-1.457807	1.757961
C	0.975646	-1.266528	-2.001756
C	-0.333688	-3.381565	0.610964
C	-1.010665	4.388036	-4.310031
C	-0.050722	-0.313402	-2.610301
C	-1.008645	-4.435276	2.262803
H	1.670871	2.999031	-0.429782
H	1.882778	3.017257	1.302124
H	-0.059141	1.485521	1.576607
H	-0.312335	1.467277	-0.149957
H	-0.305499	4.084539	1.632460
H	0.728822	5.037296	0.593722
H	2.249055	0.523448	1.216540
H	1.990405	0.562387	-0.496596
H	-1.617706	3.296959	-0.299171
H	-1.557894	5.039365	-0.239357
H	0.133920	3.273168	-2.070298
H	0.285755	5.013626	-1.959081
H	-2.106369	5.250647	-2.673046
H	-2.241753	3.509979	-2.781697
H	1.061478	-2.147639	-2.637325
H	1.956740	-0.790334	-1.993349
H	-0.464788	3.476577	-4.561096
H	-1.819808	4.495462	-5.033517
H	-0.329035	5.228616	-4.452854
H	0.222045	-0.073193	-3.637826
H	-0.116425	0.625401	-2.061180
H	-1.044723	-0.761182	-2.626782
H	0.338992	-1.302023	3.783294
H	1.062002	0.052043	3.002787
H	-1.448367	-5.214484	2.866774

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	1.364270
N1	C15	1.355887
N1	N4	1.344420
N2	C13	1.329285
N2	C17	1.324171
N3	C15	1.331366
N3	H43	1.006807
N3	H44	1.005046
N4	C20	1.311982
N5	C20	1.335786
N5	C17	1.324779
C6	C8	1.526280
C6	C7	1.522124
C6	H21	1.094396
C6	H22	1.094373
C7	C9	1.531645
C7	H23	1.094355
C7	H24	1.092295
C8	C10	1.527890
C8	H25	1.094344
C8	H26	1.094299
C9	C11	1.504073
C9	H27	1.095691
C9	H28	1.089982
C10	C12	1.523625
C10	H30	1.094489
C10	H29	1.094417
C11	C13	1.409008
C11	C15	1.394889
C12	C14	1.523213
C12	H32	1.095994
C12	H31	1.095178
C13	C16	1.503480
C14	C18	1.521248
C14	H34	1.094384
C14	H33	1.094186
C16	C19	1.527157
C16	H36	1.090586
C16	H35	1.089804
C18	H37	1.091683
C18	H39	1.091601
C18	H38	1.090727
C19	H42	1.090329
C19	H40	1.089913
C19	H41	1.089588
C20	H45	1.079491

Solvation input


CPCM Dielectric	-0.03653631Eh
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	-860.53565540	Eh
Nuclear Repulsion	1576.75412704	Eh
Electronic Energy	-2437.28978244	Eh
One Electron Energy	-4294.83934277	Eh
Two Electron Energy	1857.54956033	Eh
Potential Energy	-1717.15462074	Eh
Kinetic Energy	856.61896534	Eh
Virial Ratio	2.00457227
Dispersion correction	-0.020209093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26880	1.01265	1.28146
y	45.24525	-41.87688	3.36837
z	-20.71693	22.04331	1.32639
μ [Debye]			9.76107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5356554	Eh
CPCM Dielectric	-0.03653631	Eh
Nuclear Repulsion	1576.75412704	Eh
Dispersion correction	-0.020209093	Eh

Report data

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