ametoctradin_CONF1086_water

Title:	ametoctradin_CONF1086_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241071
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1086_water
N	-0.513190	-2.049114	0.895545
N	1.196888	-2.982735	-0.423983
N	-0.515499	0.048057	1.813507
N	-1.713055	-2.389231	1.395383
N	-0.837799	-4.086437	0.180979
C	0.491295	2.113336	-0.736257
C	1.892036	1.511519	-0.654118
C	0.227854	3.190902	0.313151
C	2.128387	0.562806	0.529816
C	-1.243602	3.556138	0.476559
C	1.356194	-0.727918	0.444772
C	-1.897213	4.126631	-0.775570
C	1.847531	-1.838882	-0.280094
C	-3.348242	4.533605	-0.550715
C	0.121201	-0.860396	1.072156
C	3.209959	-1.755913	-0.914632
C	0.012840	-3.071368	0.164957
C	-4.006666	5.099710	-1.799241
C	3.628833	-2.961977	-1.735487
C	-1.837074	-3.609033	0.928495
H	-0.259744	1.320348	-0.659139
H	0.357930	2.542756	-1.732206
H	2.105917	0.975365	-1.582039
H	2.627269	2.319980	-0.597267
H	0.613125	2.870945	1.286488
H	0.801959	4.086600	0.053768
H	1.914512	1.079859	1.468751
H	3.194344	0.338249	0.584270
H	-1.798112	2.668234	0.799668
H	-1.339194	4.284124	1.288345
H	-1.855645	3.394561	-1.588233
H	-1.325570	4.995978	-1.119365
H	-3.395420	5.272830	0.254765
H	-3.915934	3.666476	-0.199548
H	3.942830	-1.586772	-0.119366
H	3.258382	-0.860546	-1.538554
H	-3.479905	5.986228	-2.157127
H	-4.009166	4.369674	-2.610839
H	-5.042509	5.386347	-1.612806
H	4.622640	-2.789156	-2.148223
H	2.953403	-3.143027	-2.570463
H	3.675819	-3.870940	-1.138015
H	-1.340193	-0.213017	2.329193
H	-0.056026	0.902876	2.076008
H	-2.719661	-4.188909	1.151933

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	1.362156
N1	C15	1.358931
N1	N4	1.343575
N2	C17	1.325396
N2	C13	1.323798
N3	C15	1.334269
N3	H43	1.007081
N3	H44	1.005355
N4	C20	1.311976
N5	C20	1.336131
N5	C17	1.324465
C6	C8	1.527025
C6	C7	1.526763
C6	H21	1.094914
C6	H22	1.092750
C7	C9	1.535454
C7	H24	1.094262
C7	H23	1.092815
C8	C10	1.524888
C8	H26	1.095058
C8	H25	1.094619
C9	C11	1.506480
C9	H27	1.093017
C9	H28	1.090713
C10	C12	1.523318
C10	H29	1.095561
C10	H30	1.094577
C11	C13	1.414597
C11	C15	1.391535
C12	C14	1.523704
C12	H32	1.095781
C12	H31	1.094566
C13	C16	1.505235
C14	C18	1.520794
C14	H34	1.094306
C14	H33	1.094293
C16	C19	1.517843
C16	H35	1.094603
C16	H36	1.092385
C18	H38	1.091627
C18	H37	1.091546
C18	H39	1.090821
C19	H40	1.089895
C19	H41	1.089114
C19	H42	1.088758
C20	H45	1.079417

Solvation input


CPCM Dielectric	-0.03533193Eh
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	-860.53355848	Eh
Nuclear Repulsion	1583.25713329	Eh
Electronic Energy	-2443.79069177	Eh
One Electron Energy	-4307.99146212	Eh
Two Electron Energy	1864.20077035	Eh
Potential Energy	-1717.14383898	Eh
Kinetic Energy	856.61028051	Eh
Virial Ratio	2.00458000
Dispersion correction	-0.019933118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21279	1.04080	0.82801
y	37.44228	-34.01130	3.43098
z	-9.57993	10.84163	1.26170
μ [Debye]			9.52721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53355848	Eh
CPCM Dielectric	-0.03533193	Eh
Nuclear Repulsion	1583.25713329	Eh
Dispersion correction	-0.019933118	Eh

Report data

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