ametoctradin_CONF929_gas

Title:	ametoctradin_CONF929_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423524
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_CONF929_gas
N	-0.324693	-3.234449	1.203743
N	1.851315	-3.174047	0.310282
N	-2.029444	-1.791228	0.712567
N	-1.056139	-3.954324	2.068731
N	1.040702	-4.789725	1.898967
C	-0.569927	2.171550	-1.176246
C	-0.059394	0.969839	-0.392449
C	-0.368686	3.492714	-0.445571
C	-0.258223	-0.354662	-1.131749
C	-0.908876	4.692518	-1.214007
C	0.168856	-1.558715	-0.338126
C	-0.700032	6.011865	-0.480120
C	1.471265	-2.115383	-0.378832
C	-1.173575	7.240441	-1.252534
C	-0.750360	-2.155190	0.513812
C	2.572616	-1.495715	-1.196499
C	0.950029	-3.738624	1.100348
C	-2.677589	7.282367	-1.489532
C	3.580328	-0.774534	-0.303085
C	-0.177843	-4.864587	2.443777
H	-1.635013	2.037538	-1.397710
H	-0.067227	2.212354	-2.148453
H	1.003789	1.098333	-0.169529
H	-0.558530	0.928309	0.582000
H	-0.853265	3.443449	0.535647
H	0.698116	3.637675	-0.244961
H	0.276240	-0.319937	-2.081932
H	-1.309657	-0.457246	-1.423899
H	-0.424174	4.743953	-2.195313
H	-1.973831	4.537245	-1.412594
H	0.364314	6.124951	-0.251821
H	-1.211624	5.974338	0.487968
H	-0.650355	7.287971	-2.212435
H	-0.874684	8.137437	-0.704247
H	2.187557	-0.807277	-1.947709
H	3.080674	-2.298577	-1.732848
H	-3.225808	7.219494	-0.547488
H	-2.974446	8.209829	-1.979513
H	-3.017059	6.461637	-2.122058
H	3.113762	0.043534	0.247467
H	4.392283	-0.355583	-0.897326
H	4.008729	-1.464679	0.421720
H	-2.552470	-2.269946	1.426803
H	-2.356645	-0.897736	0.400553
H	-0.450375	-5.626807	3.158138

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	1.374700
N1	N4	1.342176
N1	C15	1.349814
N2	C17	1.324865
N2	C13	1.319123
N3	H43	1.006410
N3	H44	1.001370
N3	C15	1.344629
N4	C20	1.319334
N5	C17	1.323188
N5	C20	1.336890
C6	H21	1.096090
C6	C7	1.522856
C6	H22	1.095244
C6	C8	1.523108
C7	H23	1.093875
C7	C9	1.529837
C7	H24	1.095633
C8	H26	1.095137
C8	H25	1.095460
C8	C10	1.523755
C9	H27	1.090736
C9	C11	1.503987
C9	H28	1.096079
C10	H29	1.095693
C10	H30	1.094384
C10	C12	1.524101
C11	C13	1.416971
C11	C15	1.387998
C12	H32	1.095595
C12	C14	1.526521
C12	H31	1.094414
C13	C16	1.505172
C14	C18	1.523149
C14	H33	1.094271
C14	H34	1.092958
C16	C19	1.527669
C16	H35	1.089281
C16	H36	1.091046
C18	H38	1.090134
C18	H39	1.090379
C18	H37	1.091762
C19	H40	1.090883
C19	H41	1.089914
C19	H42	1.088655
C20	H45	1.079613

Total SCF energy

	Value	Units
Total Energy	-860.51252009	Eh
Nuclear Repulsion	1516.39324864	Eh
Electronic Energy	-2376.90576873	Eh
One Electron Energy	-4174.31629243	Eh
Two Electron Energy	1797.41052371	Eh
Potential Energy	-1717.10756658	Eh
Kinetic Energy	856.59504650	Eh
Virial Ratio	2.00457331
Dispersion correction	-0.018196422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.77839	3.47671	-1.30169
y	54.07047	-52.01513	2.05533
z	-15.29875	14.60778	-0.69097
μ [Debye]			6.42840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51252009	Eh
Final Single Point Energy	-860.53071651
Nuclear Repulsion	1516.39324864	Eh
Dispersion correction	-0.018196422	Eh

Report data

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