ametoctradin_CONF1746_gas

Title:	ametoctradin_CONF1746_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423640
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_CONF1746_gas
N	-0.607077	-1.393846	1.348592
N	0.131324	-1.783208	-0.851943
N	0.547191	-0.326817	3.004051
N	-1.679008	-1.619730	2.122669
N	-2.005203	-2.440858	0.040225
C	1.524080	2.607905	1.124319
C	2.619985	1.725936	0.496899
C	0.482609	3.125049	0.131804
C	2.702075	0.279427	1.009001
C	-0.420807	2.036614	-0.430964
C	1.474114	-0.548423	0.741818
C	-1.477690	2.538203	-1.403736
C	1.230599	-1.140228	-0.527708
C	-2.360439	1.411903	-1.928735
C	0.509194	-0.723462	1.718672
C	2.288738	-1.059725	-1.599233
C	-0.803696	-1.890974	0.084570
C	-3.428044	1.892417	-2.900388
C	1.874348	-1.638150	-2.940754
C	-2.474184	-2.247210	1.277776
H	1.991471	3.463934	1.616125
H	0.997341	2.070965	1.918243
H	2.490340	1.710144	-0.588316
H	3.597823	2.185756	0.658999
H	-0.134892	3.879986	0.627880
H	0.989849	3.646402	-0.687409
H	2.934794	0.290220	2.078451
H	3.571518	-0.200207	0.553756
H	0.181563	1.274950	-0.933613
H	-0.918522	1.522434	0.399061
H	-0.992422	3.046075	-2.244594
H	-2.101158	3.295004	-0.914732
H	-2.835509	0.902170	-1.084985
H	-1.734266	0.654887	-2.410667
H	3.185464	-1.573324	-1.235131
H	2.593329	-0.018273	-1.731250
H	-4.089377	2.624723	-2.433578
H	-2.983383	2.366684	-3.777082
H	-4.047296	1.067211	-3.251755
H	1.615591	-2.691696	-2.862341
H	2.691398	-1.537291	-3.655140
H	1.004412	-1.122611	-3.344138
H	-0.286967	-0.434204	3.556736
H	1.248513	0.315253	3.316958
H	-3.452726	-2.580479	1.589139

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	1.372424
N1	N4	1.341363
N1	C15	1.353675
N2	C17	1.327755
N2	C13	1.314137
N3	C15	1.345723
N3	H44	1.001008
N3	H43	1.006386
N4	C20	1.319045
N5	C17	1.322104
N5	C20	1.337526
C6	C8	1.528786
C6	H21	1.092297
C6	H22	1.093652
C6	C7	1.540303
C7	H24	1.092647
C7	C9	1.536677
C7	H23	1.093046
C8	H26	1.095542
C8	C10	1.522353
C8	H25	1.094225
C9	H27	1.094531
C9	H28	1.092350
C9	C11	1.504862
C10	H29	1.093452
C10	C12	1.521472
C10	H30	1.095921
C11	C13	1.421699
C11	C15	1.384180
C12	H32	1.095712
C12	H31	1.095656
C12	C14	1.524277
C13	C16	1.508080
C14	C18	1.521441
C14	H33	1.094273
C14	H34	1.094269
C16	H36	1.093081
C16	H35	1.095660
C16	C19	1.518543
C18	H38	1.091442
C18	H37	1.091579
C18	H39	1.089907
C19	H41	1.089996
C19	H42	1.088709
C19	H40	1.087687
C20	H45	1.079611

Total SCF energy

	Value	Units
Total Energy	-860.50641003	Eh
Nuclear Repulsion	1680.72745444	Eh
Electronic Energy	-2541.23386447	Eh
One Electron Energy	-4503.42322814	Eh
Two Electron Energy	1962.18936367	Eh
Potential Energy	-1717.10200396	Eh
Kinetic Energy	856.59559393	Eh
Virial Ratio	2.00456553
Dispersion correction	-0.023607415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16542	-3.72068	1.44474
y	23.05850	-21.74668	1.31182
z	-14.10865	15.30113	1.19248
μ [Debye]			5.81297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50641003	Eh
Final Single Point Energy	-860.53001745
Nuclear Repulsion	1680.72745444	Eh
Dispersion correction	-0.023607415	Eh

Report data

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