ametoctradin_CONF1608_gas

Title:	ametoctradin_CONF1608_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423655
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1608_gas
N	-0.569638	-2.135747	1.059285
N	1.004652	-2.861283	-0.530465
N	-0.396802	-0.294913	2.403721
N	-1.769605	-2.488970	1.545769
N	-1.080438	-3.955661	-0.033644
C	0.757319	2.135925	0.129289
C	2.138266	1.498407	0.201730
C	0.694029	3.285001	-0.870650
C	2.231898	0.309812	1.162881
C	-0.642709	4.020281	-0.900147
C	1.363468	-0.863593	0.792508
C	-1.821341	3.151511	-1.328432
C	1.731989	-1.814900	-0.192881
C	-3.111920	3.931812	-1.561758
C	0.145704	-1.051737	1.430664
C	3.010846	-1.684435	-0.977768
C	-0.150752	-3.023440	0.097509
C	-3.654350	4.618591	-0.315366
C	2.735756	-1.330184	-2.437789
C	-2.011920	-3.582942	0.849849
H	0.475018	2.514377	1.120687
H	0.018523	1.374985	-0.137020
H	2.435430	1.176550	-0.800650
H	2.870436	2.252695	0.505366
H	1.488010	4.001625	-0.638884
H	0.918462	2.900426	-1.871314
H	1.995336	0.646725	2.177073
H	3.272061	-0.013918	1.229379
H	-0.833516	4.453201	0.086867
H	-0.560118	4.868113	-1.587787
H	-2.006859	2.373519	-0.580874
H	-1.555846	2.623565	-2.250157
H	-3.870615	3.248151	-1.951085
H	-2.947144	4.676082	-2.346786
H	3.523228	-2.647218	-0.935284
H	3.684510	-0.949192	-0.539493
H	-2.976009	5.386019	0.058398
H	-4.609907	5.103301	-0.515919
H	-3.815216	3.900534	0.491154
H	2.230682	-0.367356	-2.527998
H	2.102008	-2.085166	-2.899429
H	3.666410	-1.272579	-3.001909
H	-1.339304	-0.511840	2.684259
H	-0.079222	0.646260	2.533274
H	-2.925746	-4.137431	1.001613

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	N4	1.342145
N1	C17	1.374219
N1	C15	1.350820
N2	C13	1.318294
N2	C17	1.324992
N3	H44	1.001722
N3	H43	1.007010
N3	C15	1.346824
N4	C20	1.319013
N5	C17	1.323085
N5	C20	1.336839
C6	H22	1.093513
C6	C7	1.522725
C6	C8	1.524552
C6	H21	1.098085
C7	C9	1.531449
C7	H24	1.094175
C7	H23	1.093921
C8	H26	1.095261
C8	H25	1.094382
C8	C10	1.525901
C9	H28	1.091404
C9	H27	1.094558
C9	C11	1.506063
C10	C12	1.525570
C10	H30	1.094755
C10	H29	1.094543
C11	C13	1.418374
C11	C15	1.387656
C12	C14	1.526075
C12	H32	1.094893
C12	H31	1.094775
C13	C16	1.506169
C14	H34	1.094239
C14	H33	1.092971
C14	C18	1.522954
C16	H35	1.091463
C16	C19	1.527360
C16	H36	1.089261
C18	H38	1.090071
C18	H37	1.090317
C18	H39	1.091768
C19	H42	1.089801
C19	H40	1.090997
C19	H41	1.088460
C20	H45	1.079615

Total SCF energy

	Value	Units
Total Energy	-860.51091246	Eh
Nuclear Repulsion	1594.48627856	Eh
Electronic Energy	-2454.99719102	Eh
One Electron Energy	-4330.51289050	Eh
Two Electron Energy	1875.51569948	Eh
Potential Energy	-1717.10804957	Eh
Kinetic Energy	856.59713711	Eh
Virial Ratio	2.00456898
Dispersion correction	-0.020024979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83314	-0.32166	0.51148
y	38.34754	-36.15069	2.19685
z	-10.38480	11.16047	0.77568
μ [Debye]			6.06283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51091246	Eh
Final Single Point Energy	-860.53093744
Nuclear Repulsion	1594.48627856	Eh
Dispersion correction	-0.020024979	Eh

Report data

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