ametoctradin_CONF1004_gas

Title:	ametoctradin_CONF1004_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244335
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1004_gas
N	0.141571	-2.952041	1.769994
N	-0.002101	-3.070808	-0.579101
N	0.426409	-1.050811	3.013698
N	0.085492	-3.759915	2.839719
N	-0.177773	-4.940070	0.926647
C	-0.605872	2.799271	0.695746
C	-0.761355	1.282160	0.714674
C	-0.173370	3.364766	-0.652949
C	0.552512	0.519067	0.520238
C	-0.129776	4.888251	-0.666852
C	0.375675	-0.972862	0.569215
C	0.394161	5.485058	-1.970372
C	0.185324	-1.766580	-0.589100
C	-0.421170	5.147299	-3.216710
C	0.330481	-1.614670	1.796193
C	0.235117	-1.144681	-1.958203
C	-0.018334	-3.666791	0.606419
C	-1.869864	5.611919	-3.148326
C	1.663608	-1.097736	-2.499333
C	-0.106213	-4.930214	2.261796
H	0.109825	3.106527	1.467034
H	-1.560436	3.253039	0.978840
H	-1.217823	0.972509	1.658988
H	-1.465581	0.976036	-0.065167
H	0.814734	2.980252	-0.927507
H	-0.862129	3.002091	-1.423488
H	1.276549	0.844312	1.277969
H	1.013516	0.804472	-0.425218
H	-1.127453	5.281510	-0.447912
H	0.507215	5.233001	0.153773
H	1.426924	5.155219	-2.121464
H	0.440256	6.573472	-1.864758
H	-0.390187	4.070647	-3.406281
H	0.062558	5.609551	-4.081083
H	-0.200720	-0.143548	-1.955109
H	-0.379485	-1.757205	-2.617548
H	-2.386571	5.434662	-4.091871
H	-2.431656	5.091087	-2.371457
H	-1.932767	6.681090	-2.936137
H	2.317051	-0.488465	-1.873170
H	1.683896	-0.680106	-3.505836
H	2.086593	-2.100757	-2.542269
H	0.510730	-1.659612	3.810878
H	0.744506	-0.104537	3.103017
H	-0.199103	-5.826426	2.856788

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	1.374898
N1	C15	1.350901
N1	N4	1.341684
N2	C17	1.326995
N2	C13	1.317664
N3	C15	1.345161
N3	H43	1.006601
N3	H44	1.002296
N4	C20	1.319222
N5	C20	1.337102
N5	C17	1.322576
C6	C7	1.525175
C6	C8	1.525064
C6	H21	1.096136
C6	H22	1.094185
C7	C9	1.531784
C7	H24	1.094440
C7	H23	1.093607
C8	C10	1.524172
C8	H26	1.095286
C8	H25	1.095255
C9	C11	1.503171
C9	H27	1.097347
C9	H28	1.089893
C10	C12	1.526386
C10	H30	1.094548
C10	H29	1.094508
C11	C13	1.417009
C11	C15	1.385437
C12	C14	1.527156
C12	H31	1.094633
C12	H32	1.094497
C13	C16	1.504553
C14	C18	1.522912
C14	H33	1.093653
C14	H34	1.093074
C16	C19	1.528271
C16	H35	1.091893
C16	H36	1.089797
C18	H39	1.091837
C18	H38	1.091055
C18	H37	1.090268
C19	H40	1.090999
C19	H41	1.089897
C19	H42	1.089409
C20	H45	1.079741

Total SCF energy

	Value	Units
Total Energy	-860.51158131	Eh
Nuclear Repulsion	1550.94270053	Eh
Electronic Energy	-2411.45428183	Eh
One Electron Energy	-4243.42231360	Eh
Two Electron Energy	1831.96803177	Eh
Potential Energy	-1717.10189708	Eh
Kinetic Energy	856.59031577	Eh
Virial Ratio	2.00457776
Dispersion correction	-0.019365953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19373	1.67953	0.48581
y	49.09122	-46.73154	2.35968
z	-19.95075	20.65939	0.70864
μ [Debye]			6.38304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51158131	Eh
Nuclear Repulsion	1550.94270053	Eh
Dispersion correction	-0.019365953	Eh

Report data

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