ametoctradin_CONF561_gas

Title:	ametoctradin_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423573
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_CONF561_gas
N	0.023145	-3.184484	1.604895
N	1.587970	-3.118303	-0.153310
N	-1.187704	-1.412709	2.402089
N	-0.502120	-4.060331	2.474708
N	0.982131	-5.079948	1.103801
C	-1.724083	2.046797	-0.204975
C	-1.293985	0.584413	-0.238257
C	-0.808692	2.994254	-0.971638
C	0.068416	0.325576	0.416927
C	-1.344298	4.419455	-1.021015
C	0.397218	-1.135082	0.560729
C	-0.430859	5.382620	-1.767447
C	1.332862	-1.828213	-0.249292
C	-0.976893	6.803553	-1.829266
C	-0.266944	-1.868232	1.532867
C	2.110861	-1.118334	-1.324642
C	0.927338	-3.800151	0.773146
C	-0.053438	7.761278	-2.567749
C	1.319674	-0.982950	-2.623513
C	0.113746	-5.170834	2.116131
H	-1.801238	2.382543	0.835853
H	-2.735273	2.120748	-0.616172
H	-2.059977	-0.023462	0.250609
H	-1.262583	0.233096	-1.273058
H	0.188843	3.004297	-0.520801
H	-0.673750	2.620088	-1.992780
H	0.093148	0.814688	1.400423
H	0.848290	0.827460	-0.154243
H	-2.333396	4.417738	-1.491547
H	-1.499727	4.784697	0.000089
H	-0.265568	5.012886	-2.785383
H	0.555124	5.393594	-1.290048
H	-1.148377	7.170730	-0.812832
H	-1.957915	6.793506	-2.313673
H	3.007146	-1.709081	-1.510551
H	2.444498	-0.135448	-0.985713
H	-0.466096	8.769579	-2.604001
H	0.922451	7.822776	-2.083349
H	0.112762	7.437089	-3.596370
H	1.937657	-0.541638	-3.405390
H	0.439846	-0.351012	-2.503264
H	0.985425	-1.959608	-2.972140
H	-1.486075	-2.030157	3.138969
H	-1.301043	-0.426157	2.537549
H	-0.086642	-6.098952	2.630013

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	1.374197
N1	C15	1.349763
N1	N4	1.341486
N2	C17	1.326526
N2	C13	1.318569
N3	C15	1.345677
N3	H44	1.002237
N3	H43	1.006608
N4	C20	1.319502
N5	C17	1.322957
N5	C20	1.336849
C6	H21	1.096358
C6	C7	1.524683
C6	H22	1.094101
C6	C8	1.524266
C7	H24	1.093262
C7	H23	1.093273
C7	C9	1.533753
C8	H26	1.095874
C8	C10	1.523322
C8	H25	1.094729
C9	H27	1.098684
C9	H28	1.089186
C9	C11	1.504098
C10	H29	1.095316
C10	H30	1.095542
C10	C12	1.522898
C11	C13	1.418448
C11	C15	1.386965
C12	H31	1.095545
C12	C14	1.523491
C12	H32	1.095533
C13	C16	1.505187
C14	H34	1.094146
C14	H33	1.094241
C14	C18	1.521632
C16	H35	1.089436
C16	C19	1.526883
C16	H36	1.091903
C18	H39	1.091230
C18	H38	1.091231
C18	H37	1.090079
C19	H40	1.089950
C19	H42	1.089552
C19	H41	1.089910
C20	H45	1.079645

Total SCF energy

	Value	Units
Total Energy	-860.51234429	Eh
Nuclear Repulsion	1528.59288532	Eh
Electronic Energy	-2389.10522961	Eh
One Electron Energy	-4198.68734635	Eh
Two Electron Energy	1809.58211675	Eh
Potential Energy	-1717.10968396	Eh
Kinetic Energy	856.59733968	Eh
Virial Ratio	2.00457041
Dispersion correction	-0.018703724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85765	5.89908	-0.95857
y	53.28244	-50.99485	2.28759
z	-20.10841	20.55396	0.44555
μ [Debye]			6.40535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51234429	Eh
Final Single Point Energy	-860.53104801
Nuclear Repulsion	1528.59288532	Eh
Dispersion correction	-0.018703724	Eh

Report data

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