ametoctradin_CONF759_water

Title:	ametoctradin_CONF759_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/239729
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF759_water
N	-0.388918	-2.375253	1.106338
N	1.220621	-3.010149	-0.489396
N	-0.396436	-0.426512	2.307825
N	-1.512268	-2.856039	1.665099
N	-0.682918	-4.313108	0.144514
C	0.237476	2.007151	0.048002
C	1.673388	1.522079	-0.098016
C	-0.113434	3.124305	-0.926346
C	2.072293	0.416873	0.885978
C	-1.530550	3.652484	-0.740669
C	1.356766	-0.890365	0.671806
C	-1.898222	4.742398	-1.740155
C	1.825189	-1.856300	-0.246424
C	-3.331652	5.250328	-1.613045
C	0.196321	-1.180592	1.384670
C	3.105819	-1.594502	-0.993297
C	0.110639	-3.253111	0.192333
C	-3.619140	5.967345	-0.301380
C	3.536375	-2.675399	-1.967746
C	-1.622674	-4.005867	1.043737
H	0.076189	2.357837	1.073637
H	-0.455888	1.174104	-0.104614
H	1.836707	1.174804	-1.122760
H	2.352054	2.367705	0.047819
H	0.598454	3.948502	-0.808692
H	0.009882	2.761735	-1.952653
H	1.914594	0.774880	1.907387
H	3.148684	0.254672	0.815388
H	-2.241609	2.823986	-0.834992
H	-1.637292	4.028305	0.281629
H	-1.747714	4.356362	-2.753272
H	-1.205804	5.584595	-1.631555
H	-4.024000	4.410852	-1.730632
H	-3.540341	5.930841	-2.442798
H	3.901280	-1.434662	-0.258886
H	3.016135	-0.642736	-1.523330
H	-2.937263	6.807606	-0.154708
H	-4.635370	6.363484	-0.282499
H	-3.514978	5.306086	0.559800
H	2.802496	-2.834566	-2.756837
H	3.707449	-3.630162	-1.472321
H	4.471684	-2.380940	-2.443869
H	-1.205182	-0.765715	2.802788
H	-0.020663	0.469446	2.566197
H	-2.447318	-4.666308	1.264984

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	1.362203
N1	C15	1.359113
N1	N4	1.343609
N2	C13	1.325106
N2	C17	1.325083
N3	C15	1.331245
N3	H43	1.007034
N3	H44	1.005337
N4	C20	1.311634
N5	C20	1.336466
N5	C17	1.324995
C6	C8	1.523327
C6	C7	1.522649
C6	H21	1.095866
C6	H22	1.094538
C7	C9	1.532596
C7	H23	1.094246
C7	H24	1.094047
C8	C10	1.523702
C8	H26	1.095431
C8	H25	1.095412
C9	C11	1.505563
C9	H27	1.093762
C9	H28	1.090830
C10	C12	1.523833
C10	H29	1.095861
C10	H30	1.094408
C11	C13	1.412656
C11	C15	1.392494
C12	C14	1.526064
C12	H32	1.095688
C12	H31	1.094570
C13	C16	1.505447
C14	C18	1.522244
C14	H33	1.094483
C14	H34	1.093224
C16	C19	1.517652
C16	H35	1.094380
C16	H36	1.093086
C18	H37	1.092020
C18	H38	1.090874
C18	H39	1.090754
C19	H42	1.090047
C19	H40	1.089301
C19	H41	1.089167
C20	H45	1.079431

Solvation input


CPCM Dielectric	-0.03575830Eh
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	-860.53543644	Eh
Nuclear Repulsion	1553.22499986	Eh
Electronic Energy	-2413.76043630	Eh
One Electron Energy	-4248.13571535	Eh
Two Electron Energy	1834.37527905	Eh
Potential Energy	-1717.14640078	Eh
Kinetic Energy	856.61096434	Eh
Virial Ratio	2.00458139
Dispersion correction	-0.018662974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46971	2.11204	0.64232
y	41.89319	-38.50918	3.38401
z	-10.45754	12.00913	1.55159
μ [Debye]			9.60233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53543644	Eh
CPCM Dielectric	-0.0357583	Eh
Nuclear Repulsion	1553.22499986	Eh
Dispersion correction	-0.018662974	Eh

Report data

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