ametoctradin_CONF1613_gas

Title:	ametoctradin_CONF1613_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423654
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_CONF1613_gas
N	-0.446225	-2.695418	1.319380
N	1.189882	-3.177256	-0.302135
N	-0.755984	-0.691695	2.377316
N	-1.465146	-3.295140	1.954476
N	-0.450216	-4.730319	0.528731
C	1.284302	2.833274	0.058927
C	0.827548	1.390974	-0.118937
C	0.730535	3.795092	-0.987506
C	1.500482	0.429278	0.862216
C	-0.785944	3.950767	-0.960056
C	1.026195	-0.991156	0.725586
C	-1.284416	4.995128	-1.952562
C	1.596292	-1.929602	-0.170328
C	-2.803549	5.125480	-2.019403
C	-0.058077	-1.412622	1.482151
C	2.713382	-1.548916	-1.104815
C	0.168725	-3.563586	0.449199
C	-3.438186	5.641873	-0.735012
C	2.214781	-1.432493	-2.544007
C	-1.406873	-4.506723	1.435413
H	2.377953	2.864447	0.024799
H	1.007168	3.185477	1.059129
H	-0.258947	1.317541	-0.010014
H	1.042049	1.063643	-1.140912
H	1.190047	4.777290	-0.840696
H	1.043793	3.464210	-1.983614
H	1.340912	0.778972	1.888351
H	2.582801	0.480316	0.732511
H	-1.266904	2.993105	-1.184514
H	-1.097811	4.217141	0.055209
H	-0.906258	4.742575	-2.948130
H	-0.847990	5.968958	-1.704460
H	-3.238892	4.155751	-2.279545
H	-3.063194	5.799096	-2.840035
H	3.471461	-2.331970	-1.052657
H	3.195786	-0.619558	-0.804883
H	-4.513226	5.778652	-0.853356
H	-3.290762	4.956496	0.100198
H	-3.014907	6.606077	-0.447471
H	3.036641	-1.194906	-3.219246
H	1.463348	-0.648659	-2.645557
H	1.766614	-2.370208	-2.868231
H	-1.574655	-1.110173	2.786529
H	-0.667776	0.305428	2.402809
H	-2.109014	-5.267740	1.740864

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	1.350081
N1	N4	1.342093
N1	C17	1.374443
N2	C13	1.318781
N2	C17	1.325336
N3	C15	1.344667
N3	H44	1.001342
N3	H43	1.006380
N4	C20	1.319377
N5	C20	1.336884
N5	C17	1.323132
C6	H21	1.094627
C6	H22	1.096017
C6	C8	1.525377
C6	C7	1.523315
C7	C9	1.529824
C7	H24	1.094344
C7	H23	1.094408
C8	H25	1.094266
C8	H26	1.095374
C8	C10	1.524696
C9	H27	1.095765
C9	H28	1.091257
C9	C11	1.503745
C10	H29	1.094907
C10	C12	1.524543
C10	H30	1.094979
C11	C15	1.387685
C11	C13	1.417164
C12	H32	1.095613
C12	H31	1.094505
C12	C14	1.526180
C13	C16	1.505350
C14	H33	1.094336
C14	H34	1.092983
C14	C18	1.522855
C16	H35	1.091136
C16	C19	1.527557
C16	H36	1.089210
C18	H37	1.090149
C18	H39	1.091574
C18	H38	1.090436
C19	H40	1.089885
C19	H41	1.090578
C19	H42	1.088708
C20	H45	1.079560

Total SCF energy

	Value	Units
Total Energy	-860.51129506	Eh
Nuclear Repulsion	1546.23769139	Eh
Electronic Energy	-2406.74898645	Eh
One Electron Energy	-4233.98864413	Eh
Two Electron Energy	1827.23965767	Eh
Potential Energy	-1717.10997405	Eh
Kinetic Energy	856.59867899	Eh
Virial Ratio	2.00456762
Dispersion correction	-0.018741688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03587	1.97683	-0.05904
y	46.79591	-44.34951	2.44639
z	-14.93753	15.44676	0.50923
μ [Debye]			6.35330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51129506	Eh
Final Single Point Energy	-860.53003674
Nuclear Repulsion	1546.23769139	Eh
Dispersion correction	-0.018741688	Eh

Report data

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