ametoctradin_CONF764_gas

Title:	ametoctradin_CONF764_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423544
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_CONF764_gas
N	0.397003	-3.180967	-0.150903
N	-0.816526	-2.137340	1.578042
N	1.827369	-2.152617	-1.613362
N	0.570491	-4.398062	-0.687820
N	-0.867881	-4.487297	1.056933
C	1.141927	2.401296	-1.919523
C	0.477870	1.128810	-1.401060
C	1.399994	3.475543	-0.862903
C	1.266924	0.424849	-0.293644
C	0.167607	3.935814	-0.087658
C	0.661493	-0.886241	0.124816
C	-0.927725	4.538959	-0.957681
C	-0.264606	-1.005496	1.189643
C	-2.107344	5.069041	-0.152164
C	0.981018	-2.039124	-0.574568
C	-0.654445	0.200388	2.000601
C	-0.479899	-3.231482	0.907133
C	-3.192433	5.680832	-1.025942
C	0.301553	0.429681	3.169866
C	-0.212384	-5.127947	0.083564
H	0.525130	2.814703	-2.721678
H	2.096815	2.142188	-2.388573
H	-0.529215	1.347132	-1.033878
H	0.330803	0.439510	-2.238439
H	2.153429	3.120826	-0.153497
H	1.851195	4.341642	-1.356333
H	1.353181	1.081762	0.572354
H	2.302841	0.273098	-0.620024
H	-0.247784	3.103999	0.492201
H	0.481600	4.676523	0.653936
H	-1.292876	3.794381	-1.672646
H	-0.504924	5.351004	-1.560053
H	-1.751269	5.814925	0.564781
H	-2.531898	4.256626	0.445398
H	-1.658281	0.024291	2.386285
H	-0.705947	1.095065	1.376993
H	-2.804656	6.518130	-1.608667
H	-3.593893	4.950430	-1.730264
H	-4.024997	6.053965	-0.429416
H	0.322442	-0.443294	3.820998
H	-0.014026	1.286701	3.764551
H	1.322040	0.617284	2.833084
H	1.891736	-3.042323	-2.079048
H	2.142476	-1.335447	-2.099313
H	-0.306082	-6.190995	-0.079580

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	1.350693
N1	N4	1.341528
N1	C17	1.375118
N2	C13	1.317779
N2	C17	1.326870
N3	C15	1.344724
N3	H43	1.006272
N3	H44	1.001603
N4	C20	1.319340
N5	C17	1.322891
N5	C20	1.336995
C6	C8	1.528742
C6	H22	1.094968
C6	H21	1.093067
C6	C7	1.526105
C7	H24	1.094517
C7	C9	1.531188
C7	H23	1.093941
C8	C10	1.526968
C8	H25	1.093959
C8	H26	1.094159
C9	C11	1.503533
C9	H28	1.096666
C9	H27	1.090380
C10	H30	1.094168
C10	H29	1.095766
C10	C12	1.523311
C11	C15	1.385775
C11	C13	1.416241
C12	C14	1.523596
C12	H32	1.095915
C12	H31	1.094946
C13	C16	1.504587
C14	H33	1.094140
C14	H34	1.094232
C14	C18	1.521576
C16	H36	1.091781
C16	H35	1.089701
C16	C19	1.527641
C18	H37	1.091333
C18	H38	1.091204
C18	H39	1.090062
C19	H40	1.089263
C19	H42	1.090876
C19	H41	1.089827
C20	H45	1.079568

Total SCF energy

	Value	Units
Total Energy	-860.51160963	Eh
Nuclear Repulsion	1578.41336406	Eh
Electronic Energy	-2438.92497369	Eh
One Electron Energy	-4298.30944754	Eh
Two Electron Energy	1859.38447385	Eh
Potential Energy	-1717.10579765	Eh
Kinetic Energy	856.59418802	Eh
Virial Ratio	2.00457325
Dispersion correction	-0.020359160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56537	3.76918	1.20381
y	48.48222	-46.74164	1.74058
z	-4.56527	3.21408	-1.35119
μ [Debye]			6.38214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51160963	Eh
Final Single Point Energy	-860.53196879
Nuclear Repulsion	1578.41336406	Eh
Dispersion correction	-0.020359160	Eh

Report data

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