ametoctradin_CONF1728_gas

Title:	ametoctradin_CONF1728_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423642
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_CONF1728_gas
N	-0.565851	-1.942471	1.180026
N	0.674004	-2.660333	-0.688289
N	-0.084298	-0.156583	2.527233
N	-1.667282	-2.280451	1.866936
N	-1.322199	-3.710496	0.148042
C	0.666618	2.375928	0.349348
C	1.973178	1.686571	-0.017759
C	0.375108	3.590845	-0.522519
C	2.280171	0.429492	0.803663
C	-0.874361	4.365989	-0.112011
C	1.319038	-0.710155	0.594186
C	-2.168117	3.551814	-0.106631
C	1.480762	-1.648521	-0.461893
C	-2.509772	2.867147	-1.428339
C	0.240919	-0.888353	1.443962
C	2.660965	-1.519966	-1.391365
C	-0.357086	-2.807482	0.134921
C	-2.683687	3.832517	-2.593002
C	2.683814	-2.530213	-2.524761
C	-2.066064	-3.345207	1.197892
H	0.702846	2.694808	1.399693
H	-0.157594	1.662053	0.265598
H	1.950499	1.428091	-1.080425
H	2.800310	2.392502	0.103583
H	1.233926	4.268345	-0.492241
H	0.291068	3.268678	-1.565419
H	2.325930	0.694396	1.865351
H	3.291570	0.095010	0.565785
H	-0.721661	4.782888	0.888418
H	-0.986311	5.228689	-0.774071
H	-2.992496	4.215684	0.171544
H	-2.123256	2.795303	0.682392
H	-3.432593	2.297486	-1.294170
H	-1.744326	2.126455	-1.678572
H	3.578083	-1.613457	-0.799366
H	2.688866	-0.506180	-1.800253
H	-1.756545	4.354264	-2.834447
H	-3.003139	3.309464	-3.494462
H	-3.436502	4.590311	-2.367880
H	3.567047	-2.371007	-3.143347
H	1.803527	-2.439526	-3.158245
H	2.707462	-3.551373	-2.150689
H	-0.966889	-0.353219	2.969989
H	0.296394	0.763972	2.634707
H	-2.954695	-3.880162	1.497072

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	C15	1.353405
N1	N4	1.341352
N1	C17	1.372615
N2	C13	1.313726
N2	C17	1.327582
N3	C15	1.347119
N3	H43	1.006810
N3	H44	1.001947
N4	C20	1.319224
N5	C17	1.321760
N5	C20	1.337519
C6	H21	1.098281
C6	C8	1.523533
C6	C7	1.522196
C6	H22	1.093598
C7	C9	1.532719
C7	H24	1.094171
C7	H23	1.093885
C8	H25	1.094299
C8	H26	1.094758
C8	C10	1.526610
C9	H27	1.095194
C9	H28	1.091509
C9	C11	1.505474
C10	H30	1.093210
C10	H29	1.094523
C10	C12	1.528632
C11	C15	1.384274
C11	C13	1.421966
C12	H32	1.094020
C12	H31	1.094397
C12	C14	1.527223
C13	C16	1.507755
C14	C18	1.522703
C14	H33	1.092755
C14	H34	1.094143
C16	H35	1.095586
C16	H36	1.093494
C16	C19	1.518456
C18	H37	1.090921
C18	H39	1.091633
C18	H38	1.090075
C19	H41	1.088316
C19	H40	1.089998
C19	H42	1.087776
C20	H45	1.079514

Total SCF energy

	Value	Units
Total Energy	-860.51088386	Eh
Nuclear Repulsion	1608.10754814	Eh
Electronic Energy	-2468.61843200	Eh
One Electron Energy	-4357.82703543	Eh
Two Electron Energy	1889.20860343	Eh
Potential Energy	-1717.10868301	Eh
Kinetic Energy	856.59779915	Eh
Virial Ratio	2.00456817
Dispersion correction	-0.020300677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95507	-2.23823	0.71685
y	34.20277	-32.08355	2.11922
z	-12.81961	13.59873	0.77912
μ [Debye]			6.02143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51088386	Eh
Final Single Point Energy	-860.53118454
Nuclear Repulsion	1608.10754814	Eh
Dispersion correction	-0.020300677	Eh

Report data

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