ametoctradin_CONF1911_gas

Title:	ametoctradin_CONF1911_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423631
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_CONF1911_gas
N	-0.194733	-2.510692	1.578400
N	0.677626	-2.811540	-0.584791
N	0.172127	-0.726783	2.958267
N	-0.995033	-3.137085	2.455135
N	-0.765402	-4.357687	0.563460
C	-0.199905	1.960248	0.722352
C	1.179962	1.651717	0.155810
C	-0.899192	3.136911	0.048157
C	1.887494	0.487445	0.854348
C	-1.221399	2.902447	-1.423911
C	1.179891	-0.835552	0.723418
C	-2.121923	3.974402	-2.032656
C	1.270352	-1.643459	-0.438429
C	-1.569317	5.396508	-1.965165
C	0.394983	-1.309700	1.765563
C	2.052027	-1.204740	-1.648995
C	-0.057313	-3.248297	0.427461
C	-0.215721	5.563457	-2.641553
C	1.129068	-0.895471	-2.825550
C	-1.296312	-4.232112	1.783917
H	-0.104873	2.181130	1.792599
H	-0.837886	1.074080	0.643188
H	1.100501	1.427219	-0.910356
H	1.809285	2.544000	0.231807
H	-1.830220	3.345207	0.585025
H	-0.281484	4.033694	0.160375
H	2.034456	0.734168	1.910735
H	2.901962	0.398155	0.461543
H	-0.298398	2.827798	-2.005297
H	-1.715416	1.930822	-1.528838
H	-3.094951	3.948351	-1.532295
H	-2.314808	3.717718	-3.078778
H	-1.499671	5.721850	-0.923499
H	-2.290968	6.070127	-2.434180
H	2.718950	-2.023472	-1.924968
H	2.682885	-0.342509	-1.437253
H	0.565735	4.992587	-2.137920
H	-0.247663	5.228468	-3.679756
H	0.098364	6.607200	-2.643038
H	0.458306	-0.064416	-2.600984
H	0.518083	-1.762990	-3.068015
H	1.708228	-0.627093	-3.708900
H	-0.513082	-1.152506	3.560619
H	0.350636	0.252413	3.073319
H	-1.943353	-4.979611	2.217241

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	1.342204
N1	C15	1.350991
N1	C17	1.373902
N2	C13	1.318013
N2	C17	1.324970
N3	C15	1.346105
N3	H44	1.001962
N3	H43	1.006767
N4	C20	1.319237
N5	C20	1.336843
N5	C17	1.323114
C6	H21	1.096927
C6	C8	1.525804
C6	H22	1.094797
C6	C7	1.523218
C7	H24	1.094528
C7	H23	1.092439
C7	C9	1.531041
C8	H26	1.094704
C8	H25	1.094727
C8	C10	1.525049
C9	H27	1.094725
C9	H28	1.091519
C9	C11	1.506043
C10	H30	1.095042
C10	H29	1.093395
C10	C12	1.526631
C11	C15	1.388151
C11	C13	1.418022
C12	C14	1.527192
C12	H32	1.094286
C12	H31	1.094451
C13	C16	1.506307
C14	H33	1.093511
C14	C18	1.522365
C14	H34	1.092940
C16	H36	1.089155
C16	H35	1.091453
C16	C19	1.527017
C18	H38	1.091377
C18	H37	1.090968
C18	H39	1.089978
C19	H42	1.089844
C19	H41	1.088431
C19	H40	1.091331
C20	H45	1.079438

Total SCF energy

	Value	Units
Total Energy	-860.50980686	Eh
Nuclear Repulsion	1593.27498247	Eh
Electronic Energy	-2453.78478933	Eh
One Electron Energy	-4328.10895811	Eh
Two Electron Energy	1874.32416879	Eh
Potential Energy	-1717.11302682	Eh
Kinetic Energy	856.60321996	Eh
Virial Ratio	2.00456056
Dispersion correction	-0.020802918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25669	0.64322	0.38653
y	43.38754	-41.12408	2.26346
z	-17.80790	18.58050	0.77260
μ [Debye]			6.15806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50980686	Eh
Final Single Point Energy	-860.53060978
Nuclear Repulsion	1593.27498247	Eh
Dispersion correction	-0.020802918	Eh

Report data

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