ametoctradin_CONF1009_gas

Title:	ametoctradin_CONF1009_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244330
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1009_gas
N	-0.145377	-2.633362	1.508548
N	0.965136	-2.881337	-0.552378
N	-0.039065	-0.808068	2.888401
N	-0.970793	-3.317423	2.314490
N	-0.496205	-4.509495	0.450841
C	0.164727	1.687747	-0.681592
C	0.706836	1.633527	0.741336
C	-0.964923	2.694493	-0.881993
C	1.737943	0.517387	0.965353
C	-0.559437	4.149148	-0.668193
C	1.192512	-0.873067	0.777116
C	-1.689628	5.149399	-0.900636
C	1.471407	-1.683881	-0.355958
C	-2.178988	5.230074	-2.342509
C	0.353273	-1.399273	1.744364
C	2.418961	-1.184958	-1.418194
C	0.147401	-3.356686	0.378803
C	-3.256947	6.286726	-2.536892
C	2.638420	-2.150616	-2.569713
C	-1.138719	-4.426819	1.620789
H	-0.202503	0.696195	-0.961510
H	0.981894	1.918543	-1.374351
H	1.176791	2.585732	1.000994
H	-0.133245	1.510778	1.432676
H	-1.356427	2.568304	-1.894456
H	-1.792768	2.446734	-0.208234
H	2.161227	0.618460	1.972265
H	2.584634	0.679282	0.298030
H	-0.188012	4.280218	0.352063
H	0.281522	4.391849	-1.327764
H	-1.350856	6.142814	-0.590123
H	-2.532164	4.903626	-0.244700
H	-2.568040	4.260571	-2.663809
H	-1.330118	5.447028	-2.998508
H	3.379915	-0.954991	-0.946114
H	2.052101	-0.228389	-1.801927
H	-3.590475	6.332833	-3.573679
H	-4.132040	6.076844	-1.919645
H	-2.894275	7.278963	-2.263273
H	3.341574	-1.720795	-3.283234
H	1.709505	-2.366548	-3.093653
H	3.040962	-3.100415	-2.223863
H	-0.538180	-1.368116	3.559719
H	0.445251	0.004509	3.219316
H	-1.771730	-5.217209	1.994808

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	1.373041
N1	C15	1.351753
N1	N4	1.341191
N2	C17	1.327308
N2	C13	1.314835
N3	C15	1.346207
N3	H43	1.006696
N3	H44	1.002172
N4	C20	1.319159
N5	C20	1.337325
N5	C17	1.322266
C6	C8	1.526371
C6	C7	1.523662
C6	H22	1.095876
C6	H21	1.093795
C7	C9	1.535947
C7	H24	1.094876
C7	H23	1.093149
C8	C10	1.525172
C8	H26	1.095748
C8	H25	1.092831
C9	C11	1.505420
C9	H27	1.096931
C9	H28	1.090145
C10	C12	1.527044
C10	H30	1.095970
C10	H29	1.093644
C11	C13	1.420936
C11	C15	1.384480
C12	C14	1.524788
C12	H32	1.095684
C12	H31	1.094558
C13	C16	1.508353
C14	C18	1.521938
C14	H34	1.094525
C14	H33	1.092946
C16	C19	1.518767
C16	H35	1.095069
C16	H36	1.094012
C18	H39	1.091299
C18	H38	1.091253
C18	H37	1.090089
C19	H40	1.090084
C19	H41	1.088128
C19	H42	1.088012
C20	H45	1.079495

Total SCF energy

	Value	Units
Total Energy	-860.51117640	Eh
Nuclear Repulsion	1554.39785953	Eh
Electronic Energy	-2414.90903594	Eh
One Electron Energy	-4250.57285573	Eh
Two Electron Energy	1835.66381979	Eh
Potential Energy	-1717.10518044	Eh
Kinetic Energy	856.59400403	Eh
Virial Ratio	2.00457296
Dispersion correction	-0.018978748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00094	3.50948	0.50854
y	44.46593	-42.38573	2.08020
z	-16.52936	17.56823	1.03886
μ [Debye]			6.04984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5111764	Eh
Nuclear Repulsion	1554.39785953	Eh
Dispersion correction	-0.018978748	Eh

Report data

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