ametoctradin_CONF372_gas

Title:	ametoctradin_CONF372_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423602
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_CONF372_gas
N	0.280189	-2.762833	1.669065
N	0.014704	-2.662720	-0.669962
N	0.295990	-0.980939	3.106597
N	0.465823	-3.670913	2.639082
N	0.302468	-4.675523	0.617894
C	1.240243	3.018940	1.033911
C	1.301079	1.508132	0.821295
C	0.398292	3.783171	0.014158
C	-0.071479	0.830218	0.813579
C	0.876561	3.628838	-1.425456
C	0.010375	-0.665851	0.698484
C	0.054962	4.417737	-2.441203
C	-0.062796	-1.354127	-0.537341
C	-1.367902	3.900900	-2.628399
C	0.203087	-1.425475	1.841063
C	-0.291997	-0.602315	-1.819893
C	0.183461	-3.370385	0.439540
C	-2.134228	4.667613	-3.696565
C	-1.781944	-0.428258	-2.108453
C	0.467617	-4.789693	1.939519
H	2.260490	3.413907	1.025721
H	0.848493	3.223264	2.035906
H	1.816468	1.274625	-0.114158
H	1.924164	1.064769	1.604427
H	-0.648265	3.477942	0.100007
H	0.412871	4.845171	0.277972
H	-0.674005	1.228614	-0.003154
H	-0.626025	1.108515	1.717939
H	1.923028	3.944459	-1.483961
H	0.868798	2.572677	-1.715696
H	0.567105	4.391660	-3.407845
H	0.024480	5.472851	-2.147921
H	-1.916529	3.955641	-1.684488
H	-1.332221	2.838949	-2.894647
H	0.166297	-1.177801	-2.623791
H	0.202958	0.370801	-1.803109
H	-2.215066	5.725619	-3.441776
H	-1.636228	4.602373	-4.665241
H	-3.146009	4.281361	-3.820170
H	-2.272839	-1.398309	-2.174221
H	-1.934534	0.092575	-3.053950
H	-2.283252	0.146431	-1.328493
H	0.527371	-1.643559	3.827651
H	0.430664	-0.006106	3.291918
H	0.597299	-5.742732	2.429766

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	1.374848
N1	C15	1.350576
N1	N4	1.341642
N2	C17	1.326749
N2	C13	1.317577
N3	H44	1.001389
N3	H43	1.006241
N3	C15	1.344552
N4	C20	1.319492
N5	C17	1.322633
N5	C20	1.336788
C6	C7	1.526908
C6	H22	1.095085
C6	H21	1.094061
C6	C8	1.527359
C7	H23	1.093263
C7	H24	1.094578
C7	C9	1.530863
C8	H26	1.094374
C8	C10	1.524811
C8	H25	1.093534
C9	H27	1.090326
C9	H28	1.096739
C9	C11	1.502721
C10	H30	1.095343
C10	H29	1.094592
C10	C12	1.526148
C11	C13	1.416454
C11	C15	1.385516
C12	C14	1.525354
C12	H32	1.095541
C12	H31	1.094243
C13	C16	1.504225
C14	H33	1.093140
C14	C18	1.521868
C14	H34	1.095400
C16	C19	1.527581
C16	H35	1.089711
C16	H36	1.091887
C18	H38	1.091143
C18	H37	1.091251
C18	H39	1.090032
C19	H42	1.090832
C19	H41	1.090190
C19	H40	1.089175
C20	H45	1.079557

Total SCF energy

	Value	Units
Total Energy	-860.51138645	Eh
Nuclear Repulsion	1587.81884587	Eh
Electronic Energy	-2448.33023232	Eh
One Electron Energy	-4317.10874357	Eh
Two Electron Energy	1868.77851126	Eh
Potential Energy	-1717.11076576	Eh
Kinetic Energy	856.59937932	Eh
Virial Ratio	2.00456690
Dispersion correction	-0.021037653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82856	5.94890	0.12035
y	45.06371	-42.73758	2.32613
z	-18.61514	19.56438	0.94924
μ [Debye]			6.39324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51138645	Eh
Final Single Point Energy	-860.5324241
Nuclear Repulsion	1587.81884587	Eh
Dispersion correction	-0.021037653	Eh

Report data

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