ametoctradin_CONF1170_gas

Title:	ametoctradin_CONF1170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423685
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_CONF1170_gas
N	-0.364459	-2.361975	1.298195
N	1.036332	-2.959105	-0.493984
N	-0.146320	-0.525684	2.642071
N	-1.462599	-2.804881	1.930070
N	-0.884436	-4.204357	0.248447
C	0.518251	1.986839	0.238895
C	1.942987	1.459119	0.141001
C	0.235247	3.113220	-0.746945
C	2.242938	0.282830	1.073819
C	-1.184531	3.657343	-0.652411
C	1.421992	-0.950511	0.804285
C	-1.463932	4.761688	-1.665370
C	1.724022	-1.864364	-0.237347
C	-2.846940	5.394029	-1.539510
C	0.315433	-1.232720	1.593037
C	2.872325	-1.635353	-1.184404
C	-0.013059	-3.209445	0.274959
C	-3.995999	4.432070	-1.811640
C	2.375905	-1.298916	-2.589140
C	-1.716606	-3.907255	1.251652
H	0.329801	2.348570	1.257790
H	-0.191362	1.172251	0.062749
H	2.143142	1.158483	-0.891588
H	2.645607	2.268847	0.359848
H	0.949607	3.927835	-0.586911
H	0.416907	2.750567	-1.764433
H	2.112073	0.602413	2.112452
H	3.304036	0.035598	1.006818
H	-1.891021	2.833315	-0.790625
H	-1.361430	4.041083	0.358896
H	-1.339146	4.363360	-2.678195
H	-0.705498	5.543184	-1.555423
H	-2.913531	6.234563	-2.235017
H	-2.958534	5.824156	-0.539402
H	3.455697	-2.557025	-1.224863
H	3.543621	-0.853013	-0.832243
H	-4.956502	4.946762	-1.782162
H	-3.900276	3.972308	-2.797059
H	-4.039853	3.626913	-1.077707
H	1.740909	-2.097028	-2.969423
H	3.214639	-1.173065	-3.273688
H	1.796441	-0.374612	-2.599480
H	-1.028781	-0.808483	3.035990
H	0.124320	0.432805	2.750065
H	-2.561586	-4.527386	1.510365

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	N4	1.342141
N1	C17	1.374300
N1	C15	1.350704
N2	C13	1.318043
N2	C17	1.324826
N3	H44	1.001803
N3	H43	1.006919
N3	C15	1.346695
N4	C20	1.319090
N5	C20	1.336861
N5	C17	1.322819
C6	H21	1.097502
C6	C8	1.523386
C6	C7	1.522480
C6	H22	1.094592
C7	H23	1.093931
C7	C9	1.530940
C7	H24	1.094179
C8	H25	1.095225
C8	H26	1.095354
C8	C10	1.523409
C9	H28	1.091578
C9	H27	1.094540
C9	C11	1.505899
C10	C12	1.524378
C10	H30	1.096034
C10	H29	1.094191
C11	C13	1.418220
C11	C15	1.387892
C12	C14	1.525912
C12	H32	1.094553
C12	H31	1.095468
C13	C16	1.505976
C14	H34	1.094385
C14	H33	1.093006
C14	C18	1.523075
C16	H36	1.089363
C16	C19	1.527385
C16	H35	1.091531
C18	H38	1.091602
C18	H37	1.090111
C18	H39	1.090348
C19	H41	1.089917
C19	H42	1.090974
C19	H40	1.088493
C20	H45	1.079577

Total SCF energy

	Value	Units
Total Energy	-860.51198492	Eh
Nuclear Repulsion	1568.46462640	Eh
Electronic Energy	-2428.97661133	Eh
One Electron Energy	-4278.49142672	Eh
Two Electron Energy	1849.51481539	Eh
Potential Energy	-1717.11269446	Eh
Kinetic Energy	856.60070954	Eh
Virial Ratio	2.00456604
Dispersion correction	-0.019386901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08594	2.56089	0.47495
y	41.26557	-39.00701	2.25856
z	-14.42139	15.18539	0.76400
μ [Debye]			6.17942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51198492	Eh
Final Single Point Energy	-860.53137183
Nuclear Repulsion	1568.4646264	Eh
Dispersion correction	-0.019386901	Eh

Report data

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