ametoctradin_CONF1511_gas

Title:	ametoctradin_CONF1511_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423663
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_CONF1511_gas
N	-0.198096	-2.732173	1.491535
N	1.208307	-3.054386	-0.366355
N	-0.478398	-0.789959	2.664434
N	-1.064270	-3.421167	2.250271
N	-0.184855	-4.740915	0.635805
C	-0.765788	1.542100	0.058611
C	0.745860	1.488847	-0.122046
C	-1.488959	2.421206	-0.957487
C	1.454772	0.537666	0.847978
C	-1.166837	3.907773	-0.853831
C	1.035046	-0.904820	0.737140
C	-1.991015	4.752476	-1.819003
C	1.541524	-1.783907	-0.253742
C	-1.782265	6.257167	-1.675961
C	0.116823	-1.426870	1.637723
C	2.511209	-1.314367	-1.305756
C	0.335507	-3.531434	0.508683
C	-0.371867	6.725835	-2.007116
C	1.861457	-1.280659	-2.687691
C	-1.004158	-4.611258	1.684307
H	-1.002297	1.903916	1.067750
H	-1.170624	0.528452	-0.010969
H	0.970787	1.190449	-1.150517
H	1.175202	2.486179	0.004471
H	-1.259735	2.065963	-1.968015
H	-2.567330	2.285012	-0.832202
H	1.305108	0.892038	1.872747
H	2.533045	0.616179	0.698268
H	-1.354015	4.246668	0.172069
H	-0.101439	4.071269	-1.036699
H	-3.051317	4.527393	-1.667152
H	-1.765923	4.450492	-2.847759
H	-2.039290	6.562245	-0.656931
H	-2.490788	6.772885	-2.329153
H	3.345431	-2.018177	-1.322511
H	2.928148	-0.336588	-1.068401
H	0.369835	6.309246	-1.324981
H	-0.086986	6.434768	-3.019846
H	-0.292395	7.811287	-1.944263
H	1.028440	-0.577069	-2.721735
H	1.479174	-2.264823	-2.952279
H	2.583420	-0.978677	-3.446057
H	-1.205890	-1.285480	3.153812
H	-0.514717	0.211210	2.669445
H	-1.598826	-5.428851	2.063221

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	1.374608
N1	C15	1.350689
N1	N4	1.341883
N2	C17	1.324782
N2	C13	1.318269
N3	H44	1.001840
N3	H43	1.007113
N3	C15	1.346878
N4	C20	1.319184
N5	C17	1.322793
N5	C20	1.336946
C6	C8	1.525863
C6	H22	1.093717
C6	H21	1.097820
C6	C7	1.523336
C7	C9	1.532399
C7	H24	1.093166
C7	H23	1.094251
C8	C10	1.524595
C8	H26	1.094134
C8	H25	1.095403
C9	H28	1.091444
C9	H27	1.094591
C9	C11	1.506393
C10	H29	1.096520
C10	C12	1.524582
C10	H30	1.093272
C11	C13	1.418154
C11	C15	1.388063
C12	C14	1.525822
C12	H32	1.095536
C12	H31	1.094514
C13	C16	1.505819
C14	H33	1.094329
C14	H34	1.092991
C14	C18	1.522674
C16	H35	1.091584
C16	C19	1.527435
C16	H36	1.089141
C18	H39	1.090171
C18	H37	1.090402
C18	H38	1.091558
C19	H40	1.090924
C19	H41	1.088451
C19	H42	1.089744
C20	H45	1.079659

Total SCF energy

	Value	Units
Total Energy	-860.51067322	Eh
Nuclear Repulsion	1562.36429614	Eh
Electronic Energy	-2422.87496936	Eh
One Electron Energy	-4266.24240658	Eh
Two Electron Energy	1843.36743723	Eh
Potential Energy	-1717.10721712	Eh
Kinetic Energy	856.59654390	Eh
Virial Ratio	2.00456940
Dispersion correction	-0.019639430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.57518	2.38348	-0.19170
y	47.45039	-45.06876	2.38163
z	-17.42763	17.97356	0.54593
μ [Debye]			6.22970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51067322	Eh
Final Single Point Energy	-860.53031265
Nuclear Repulsion	1562.36429614	Eh
Dispersion correction	-0.019639430	Eh

Report data

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