ametoctradin_CONF292_water

Title:	ametoctradin_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/240193
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF292_water
N	-0.526470	-2.721031	1.157448
N	1.604572	-3.234244	0.292468
N	-1.587279	-0.693334	0.979910
N	-1.502856	-3.309083	1.869507
N	0.222215	-4.737245	1.537736
C	1.224861	2.778035	0.003736
C	1.210668	1.328253	0.473965
C	-0.161079	3.377207	-0.208326
C	0.670269	0.344429	-0.566838
C	-0.109364	4.858887	-0.562609
C	0.593387	-1.061860	-0.040526
C	-1.477060	5.522030	-0.691804
C	1.633071	-1.996717	-0.191061
C	-2.327331	4.997192	-1.842758
C	-0.530211	-1.447854	0.689566
C	2.865385	-1.642774	-0.972710
C	0.514431	-3.581626	0.958805
C	-3.651158	5.735471	-1.971645
C	2.685135	-1.913946	-2.464847
C	-0.987141	-4.501076	2.054995
H	1.804391	2.858083	-0.922404
H	1.758618	3.378899	0.746439
H	2.226217	1.023146	0.741449
H	0.619617	1.253670	1.392291
H	-0.687594	2.828470	-0.993721
H	-0.753277	3.244359	0.704667
H	1.299034	0.382500	-1.457401
H	-0.316945	0.662631	-0.913246
H	0.466397	5.383974	0.206101
H	0.447460	4.989455	-1.497035
H	-1.336982	6.599740	-0.823276
H	-2.027201	5.402711	0.248234
H	-2.522732	3.929835	-1.710157
H	-1.764232	5.089246	-2.776928
H	3.692822	-2.244273	-0.595574
H	3.138822	-0.598733	-0.815884
H	-4.251404	5.632879	-1.065510
H	-3.495287	6.802511	-2.142262
H	-4.245374	5.353607	-2.802936
H	2.452186	-2.962952	-2.648229
H	3.599865	-1.676355	-3.007938
H	1.880405	-1.313866	-2.891084
H	-2.387297	-1.088229	1.446882
H	-1.657124	0.248116	0.633156
H	-1.534599	-5.249266	2.608023

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	1.365122
N1	C15	1.356432
N1	N4	1.343936
N2	C13	1.328942
N2	C17	1.324042
N3	C15	1.330787
N3	H43	1.006992
N3	H44	1.005706
N4	C20	1.311951
N5	C20	1.336366
N5	C17	1.325144
C6	C8	1.524732
C6	C7	1.524200
C6	H21	1.095444
C6	H22	1.094323
C7	C9	1.530755
C7	H24	1.094635
C7	H23	1.093608
C8	C10	1.524325
C8	H26	1.096313
C8	H25	1.093241
C9	C11	1.503517
C9	H28	1.093546
C9	H27	1.090824
C10	C12	1.525465
C10	H30	1.095561
C10	H29	1.094592
C11	C13	1.406258
C11	C15	1.394453
C12	C14	1.524175
C12	H32	1.095702
C12	H31	1.094699
C13	C16	1.501615
C14	C18	1.521245
C14	H34	1.094636
C14	H33	1.093168
C16	C19	1.527251
C16	H36	1.090589
C16	H35	1.090268
C18	H38	1.091778
C18	H37	1.091742
C18	H39	1.090852
C19	H42	1.090580
C19	H40	1.090095
C19	H41	1.090013
C20	H45	1.079508

Solvation input


CPCM Dielectric	-0.03674600Eh
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	-860.53668528	Eh
Nuclear Repulsion	1544.69026782	Eh
Electronic Energy	-2405.22695310	Eh
One Electron Energy	-4230.53444666	Eh
Two Electron Energy	1825.30749357	Eh
Potential Energy	-1717.15542759	Eh
Kinetic Energy	856.61874232	Eh
Virial Ratio	2.00457373
Dispersion correction	-0.018840450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14117	1.93298	-1.20819
y	46.91703	-43.36011	3.55692
z	-17.10522	16.31886	-0.78636
μ [Debye]			9.75527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53668528	Eh
CPCM Dielectric	-0.036746	Eh
Nuclear Repulsion	1544.69026782	Eh
Dispersion correction	-0.018840450	Eh

Report data

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