ametoctradin_CONF44_gas

Title:	ametoctradin_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423591
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_CONF44_gas
N	-0.037040	-3.070614	1.557608
N	1.423446	-3.333165	-0.272280
N	-0.612909	-1.089523	2.553723
N	-0.799832	-3.814983	2.371831
N	0.285971	-5.117712	0.874044
C	0.088377	2.553346	-0.193397
C	-0.039261	1.036035	-0.191597
C	-1.032061	3.244683	-0.958979
C	1.069015	0.340012	0.602858
C	-0.926199	4.764137	-0.943552
C	0.916500	-1.154454	0.647160
C	-2.057290	5.451758	-1.696607
C	1.561109	-2.025971	-0.268972
C	-1.963494	6.972050	-1.671239
C	0.079532	-1.723916	1.590463
C	2.479169	-1.447995	-1.316016
C	0.620442	-3.859003	0.645306
C	-3.098041	7.648386	-2.426486
C	3.032788	-2.463725	-2.300260
C	-0.557289	-5.025936	1.907862
H	1.054794	2.837848	-0.622937
H	0.101713	2.919904	0.839385
H	-1.018046	0.751936	0.210539
H	-0.030226	0.662883	-1.219996
H	-1.036484	2.890692	-1.995251
H	-1.997514	2.945241	-0.536734
H	1.101215	0.745139	1.621122
H	2.036922	0.606300	0.175396
H	-0.914623	5.116134	0.093764
H	0.034368	5.067154	-1.373749
H	-3.018076	5.141531	-1.271415
H	-2.065020	5.106736	-2.736233
H	-1.004178	7.283103	-2.095577
H	-1.958148	7.316598	-0.632739
H	3.306950	-0.939252	-0.810081
H	1.947099	-0.659513	-1.857649
H	-4.068410	7.383819	-2.003227
H	-3.010815	8.734516	-2.394373
H	-3.107446	7.350427	-3.476203
H	2.236290	-2.968563	-2.843467
H	3.615843	-3.231675	-1.796560
H	3.677216	-1.964703	-3.024123
H	-1.258188	-1.627845	3.107232
H	-0.730431	-0.095593	2.518858
H	-1.027144	-5.889073	2.354624

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	1.352133
N1	C17	1.373366
N1	N4	1.341229
N2	C13	1.314427
N2	C17	1.327887
N3	H44	1.001461
N3	H43	1.006254
N3	C15	1.345288
N4	C20	1.319281
N5	C17	1.322324
N5	C20	1.337270
C6	C7	1.522671
C6	H22	1.095984
C6	H21	1.095175
C6	C8	1.522972
C7	C9	1.530974
C7	H24	1.094042
C7	H23	1.095649
C8	C10	1.523215
C8	H26	1.095471
C8	H25	1.095075
C9	C11	1.502881
C9	H27	1.096370
C9	H28	1.091090
C10	C12	1.522919
C10	H29	1.095473
C10	H30	1.095252
C11	C13	1.419282
C11	C15	1.383699
C12	H32	1.095410
C12	C14	1.523394
C12	H31	1.095508
C13	C16	1.507711
C14	H34	1.094177
C14	C18	1.521521
C14	H33	1.094122
C16	C19	1.518861
C16	H36	1.094609
C16	H35	1.095450
C18	H38	1.090100
C18	H37	1.091219
C18	H39	1.091226
C19	H42	1.090086
C19	H41	1.087848
C19	H40	1.088276
C20	H45	1.079521

Total SCF energy

	Value	Units
Total Energy	-860.51503813	Eh
Nuclear Repulsion	1503.70859782	Eh
Electronic Energy	-2364.22363595	Eh
One Electron Energy	-4149.03526764	Eh
Two Electron Energy	1784.81163170	Eh
Potential Energy	-1717.11484035	Eh
Kinetic Energy	856.59980222	Eh
Virial Ratio	2.00457067
Dispersion correction	-0.017421738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56452	6.11444	-0.45008
y	52.15758	-49.73423	2.42335
z	-18.53862	18.99169	0.45307
μ [Debye]			6.36997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51503813	Eh
Final Single Point Energy	-860.53245986
Nuclear Repulsion	1503.70859782	Eh
Dispersion correction	-0.017421738	Eh

Report data

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