ametoctradin_CONF304_gas

Title:	ametoctradin_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243344
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF304_gas
N	-0.188535	-3.106761	1.443326
N	1.566008	-3.426185	-0.094898
N	-0.929426	-1.094040	2.247872
N	-1.069452	-3.827276	2.153832
N	0.229114	-5.173933	0.880130
C	0.081982	2.466628	-0.307609
C	-0.072681	0.954016	-0.229755
C	-1.037095	3.137688	-1.093264
C	1.043312	0.281017	0.575955
C	-0.886788	4.650491	-1.188767
C	0.914580	-1.215895	0.646858
C	-2.012604	5.307985	-1.978584
C	1.716734	-2.116639	-0.100005
C	-1.845832	6.811561	-2.179029
C	-0.066982	-1.762129	1.459541
C	2.824245	-1.619365	-0.990131
C	0.604527	-3.922563	0.672455
C	-1.884271	7.618872	-0.888418
C	2.319524	-1.154436	-2.354306
C	-0.764616	-5.051006	1.765962
H	1.046470	2.711500	-0.765627
H	0.117803	2.885915	0.704442
H	-1.048807	0.707167	0.198594
H	-0.085176	0.533354	-1.238689
H	-1.076448	2.712492	-2.101825
H	-2.000218	2.896778	-0.630392
H	1.070863	0.710157	1.586311
H	2.005203	0.554216	0.141179
H	-0.840748	5.069305	-0.178711
H	0.073359	4.891446	-1.658574
H	-2.968367	5.112068	-1.480144
H	-2.083026	4.826649	-2.959074
H	-2.635956	7.167290	-2.845212
H	-0.904288	7.003437	-2.702712
H	3.516799	-2.448984	-1.127420
H	3.384528	-0.816727	-0.505944
H	-1.058841	7.366817	-0.222071
H	-1.820047	8.688259	-1.090326
H	-2.813007	7.443981	-0.341901
H	1.775900	-1.954807	-2.855231
H	3.153461	-0.865038	-2.993551
H	1.652437	-0.296117	-2.275443
H	-1.492476	-1.630078	2.887598
H	-0.756870	-0.131263	2.466751
H	-1.304279	-5.900196	2.157367

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	1.374308
N1	C15	1.350212
N1	N4	1.341632
N2	C17	1.326525
N2	C13	1.318201
N3	C15	1.345964
N3	H43	1.006783
N3	H44	1.002309
N4	C20	1.319425
N5	C20	1.336903
N5	C17	1.322872
C6	C8	1.523125
C6	C7	1.522490
C6	H22	1.096053
C6	H21	1.095436
C7	C9	1.532167
C7	H23	1.094184
C7	H24	1.093188
C8	C10	1.523248
C8	H26	1.095397
C8	H25	1.095233
C9	C11	1.504109
C9	H27	1.098062
C9	H28	1.090368
C10	C12	1.524326
C10	H30	1.095746
C10	H29	1.094412
C11	C13	1.418660
C11	C15	1.386466
C12	C14	1.526018
C12	H31	1.095586
C12	H32	1.094534
C13	C16	1.505386
C14	C18	1.522795
C14	H34	1.094333
C14	H33	1.092995
C16	C19	1.527048
C16	H36	1.092054
C16	H35	1.089379
C18	H39	1.091704
C18	H37	1.090360
C18	H38	1.090174
C19	H42	1.089925
C19	H41	1.089879
C19	H40	1.089517
C20	H45	1.079610

Total SCF energy

	Value	Units
Total Energy	-860.51233675	Eh
Nuclear Repulsion	1519.69515003	Eh
Electronic Energy	-2380.20748678	Eh
One Electron Energy	-4180.92343368	Eh
Two Electron Energy	1800.71594689	Eh
Potential Energy	-1717.10964646	Eh
Kinetic Energy	856.59730971	Eh
Virial Ratio	2.00457044
Dispersion correction	-0.018391198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82953	4.49850	-0.33103
y	53.81399	-51.39329	2.42070
z	-16.73946	17.24142	0.50196
μ [Debye]			6.33989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51233675	Eh
Nuclear Repulsion	1519.69515003	Eh
Dispersion correction	-0.018391198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License