ametoctradin_CONF618_water

Title:	ametoctradin_CONF618_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/239866
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF618_water
N	-0.429318	-3.010841	1.146921
N	1.792770	-3.281513	0.415787
N	-1.582174	-1.028240	1.202946
N	-1.436010	-3.752815	1.637823
N	0.376280	-5.039431	1.207069
C	-0.021717	2.163700	-1.585949
C	-0.056113	0.682974	-1.226656
C	-0.729377	3.068262	-0.583727
C	0.712237	0.348991	0.056845
C	-0.802324	4.516568	-1.049769
C	0.709923	-1.118496	0.386647
C	-1.495767	5.432079	-0.048756
C	1.808739	-1.973681	0.175849
C	-1.532155	6.899185	-0.466635
C	-0.454822	-1.675526	0.915351
C	3.113105	-1.445408	-0.351170
C	0.664653	-3.785864	0.889472
C	-2.343647	7.162601	-1.727208
C	3.121223	-1.288423	-1.869585
C	-0.883495	-4.942766	1.642571
H	-0.487665	2.292848	-2.567626
H	1.018518	2.487542	-1.700672
H	-1.098000	0.360547	-1.139329
H	0.367823	0.103479	-2.049907
H	-1.743234	2.689460	-0.409888
H	-0.221947	3.029457	0.385169
H	0.295851	0.913457	0.897263
H	1.736024	0.710116	-0.044606
H	0.211514	4.889011	-1.235590
H	-1.319074	4.553206	-2.013706
H	-0.985917	5.350465	0.916387
H	-2.518918	5.078032	0.119875
H	-0.508453	7.259328	-0.609241
H	-1.947474	7.490931	0.353464
H	3.895810	-2.146048	-0.060688
H	3.358423	-0.491034	0.116810
H	-2.382705	8.228381	-1.956423
H	-1.922444	6.660849	-2.599275
H	-3.372317	6.813551	-1.613744
H	2.392836	-0.553229	-2.209697
H	2.897879	-2.233551	-2.365298
H	4.103471	-0.959284	-2.208617
H	-2.331526	-1.496793	1.686340
H	-1.631689	-0.026556	1.122474
H	-1.442268	-5.799228	1.988538

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	1.365179
N1	C15	1.355486
N1	N4	1.343480
N2	C13	1.329756
N2	C17	1.323403
N3	C15	1.331395
N3	H43	1.007343
N3	H44	1.006130
N4	C20	1.311975
N5	C20	1.336428
N5	C17	1.324937
C6	C8	1.524291
C6	C7	1.524081
C6	H22	1.095502
C6	H21	1.094293
C7	C9	1.532737
C7	H23	1.094127
C7	H24	1.092373
C8	C10	1.523190
C8	H25	1.096183
C8	H26	1.094418
C9	C11	1.504092
C9	H27	1.094670
C9	H28	1.090341
C10	C12	1.523499
C10	H29	1.095952
C10	H30	1.094325
C11	C13	1.408252
C11	C15	1.395149
C12	C14	1.525892
C12	H32	1.095730
C12	H31	1.094582
C13	C16	1.502728
C14	C18	1.522154
C14	H33	1.094534
C14	H34	1.093259
C16	C19	1.526530
C16	H36	1.090879
C16	H35	1.089910
C18	H39	1.092187
C18	H37	1.090849
C18	H38	1.090719
C19	H41	1.090358
C19	H42	1.089994
C19	H40	1.089373
C20	H45	1.079559

Solvation input


CPCM Dielectric	-0.03639805Eh
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	-860.53528121	Eh
Nuclear Repulsion	1534.50968170	Eh
Electronic Energy	-2395.04496291	Eh
One Electron Energy	-4210.25484856	Eh
Two Electron Energy	1815.20988565	Eh
Potential Energy	-1717.15473858	Eh
Kinetic Energy	856.61945737	Eh
Virial Ratio	2.00457125
Dispersion correction	-0.018941746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43257	2.16044	-1.27213
y	51.81930	-48.18941	3.62989
z	-16.36693	16.27425	-0.09268
μ [Debye]			9.77949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53528121	Eh
CPCM Dielectric	-0.03639805	Eh
Nuclear Repulsion	1534.5096817	Eh
Dispersion correction	-0.018941746	Eh

Report data

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