ametoctradin_CONF178_gas

Title:	ametoctradin_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423638
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_CONF178_gas
N	0.039575	-3.006949	1.713449
N	1.095329	-3.236535	-0.380047
N	-0.487159	-1.032536	2.751524
N	-0.472798	-3.770397	2.689438
N	0.342061	-5.050575	1.010910
C	-0.568415	2.542339	-0.140150
C	-0.598754	1.023744	-0.036359
C	-1.885199	3.122000	-0.643993
C	0.710194	0.432119	0.492784
C	-1.915305	4.645556	-0.721807
C	0.674338	-1.066228	0.600090
C	-0.959267	5.243073	-1.747738
C	1.158589	-1.924667	-0.421623
C	-1.093998	6.755400	-1.876782
C	0.081877	-1.655677	1.701975
C	1.795175	-1.322321	-1.648496
C	0.535943	-3.781973	0.693554
C	-0.139916	7.351120	-2.901788
C	2.180124	-2.327577	-2.719699
C	-0.257733	-4.978245	2.204131
H	0.252532	2.838763	-0.799991
H	-0.335973	2.973763	0.840487
H	-1.427909	0.712670	0.606899
H	-0.811956	0.592804	-1.019244
H	-2.110507	2.704179	-1.631071
H	-2.691952	2.784057	0.013801
H	0.945426	0.881018	1.465697
H	1.534297	0.743613	-0.150653
H	-2.934008	4.964336	-0.962686
H	-1.697197	5.064847	0.266602
H	-1.140646	4.779152	-2.723916
H	0.075585	4.999485	-1.487389
H	-0.920253	7.218957	-0.900927
H	-2.124436	7.004532	-2.147486
H	2.681050	-0.757368	-1.338706
H	1.113668	-0.576454	-2.069666
H	-0.313178	6.931342	-3.894068
H	-0.256770	8.432273	-2.977684
H	0.900223	7.150709	-2.639728
H	1.315404	-2.886669	-3.072154
H	2.901958	-3.052258	-2.349148
H	2.621603	-1.809847	-3.571283
H	-0.743352	-1.594705	3.546463
H	-0.312978	-0.057169	2.902472
H	-0.560046	-5.854016	2.758422

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	1.351983
N1	C17	1.373765
N1	N4	1.340870
N2	C13	1.314050
N2	C17	1.327793
N3	H44	1.002230
N3	H43	1.006775
N3	C15	1.346722
N4	C20	1.319346
N5	C20	1.337446
N5	C17	1.321989
C6	H22	1.096269
C6	C7	1.522440
C6	C8	1.524397
C6	H21	1.094172
C7	H23	1.094553
C7	H24	1.094179
C7	C9	1.530803
C8	C10	1.525839
C8	H26	1.094417
C8	H25	1.095290
C9	C11	1.502612
C9	H27	1.096998
C9	H28	1.090956
C10	H29	1.094257
C10	H30	1.095595
C10	C12	1.524326
C11	C13	1.419618
C11	C15	1.382972
C12	C14	1.523791
C12	H31	1.095922
C12	H32	1.094548
C13	C16	1.507740
C14	H34	1.094143
C14	H33	1.094242
C14	C18	1.521773
C16	C19	1.518618
C16	H35	1.095407
C16	H36	1.094602
C18	H38	1.090095
C18	H39	1.091205
C18	H37	1.091262
C19	H42	1.090020
C19	H41	1.087895
C19	H40	1.088370
C20	H45	1.079633

Total SCF energy

	Value	Units
Total Energy	-860.51375041	Eh
Nuclear Repulsion	1518.04231814	Eh
Electronic Energy	-2378.55606854	Eh
One Electron Energy	-4177.74792493	Eh
Two Electron Energy	1799.19185639	Eh
Potential Energy	-1717.11533452	Eh
Kinetic Energy	856.60158411	Eh
Virial Ratio	2.00456708
Dispersion correction	-0.017790096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.76797	3.54937	-0.21859
y	50.91899	-48.54346	2.37553
z	-20.09868	20.74827	0.64959
μ [Debye]			6.28441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51375041	Eh
Final Single Point Energy	-860.5315405
Nuclear Repulsion	1518.04231814	Eh
Dispersion correction	-0.017790096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License