ametoctradin_CONF168_gas

Title:	ametoctradin_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423649
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_CONF168_gas
N	-0.335627	-2.654027	1.332660
N	1.170579	-3.160672	-0.406577
N	-0.568245	-0.624647	2.369696
N	-1.300243	-3.243428	2.053784
N	-0.426966	-4.687564	0.546912
C	1.221572	2.846781	-0.058885
C	0.740167	1.404337	-0.148837
C	0.462146	3.816037	-0.958988
C	1.597339	0.444957	0.680052
C	-1.009845	3.990005	-0.603033
C	1.110262	-0.974861	0.626387
C	-1.710867	5.018054	-1.481728
C	1.609853	-1.926289	-0.301046
C	-3.184563	5.202804	-1.143945
C	0.082977	-1.375085	1.461973
C	2.723194	-1.530287	-1.238042
C	0.196306	-3.528959	0.416929
C	-3.868500	6.235925	-2.027384
C	3.102563	-2.595004	-2.252212
C	-1.300771	-4.455135	1.532253
H	2.284432	2.881610	-0.318764
H	1.157745	3.189119	0.980384
H	-0.301769	1.327335	0.173652
H	0.750413	1.078270	-1.193720
H	0.953107	4.793093	-0.917047
H	0.547353	3.484117	-1.999311
H	1.637817	0.797380	1.718191
H	2.632880	0.500504	0.340349
H	-1.534537	3.033224	-0.686504
H	-1.096096	4.290438	0.447509
H	-1.615057	4.721774	-2.532078
H	-1.196056	5.981317	-1.395715
H	-3.282469	5.496546	-0.094359
H	-3.700529	4.242306	-1.235891
H	3.601088	-1.263651	-0.639426
H	2.441623	-0.608872	-1.757332
H	-3.400206	7.216307	-1.925027
H	-3.811930	5.955985	-3.080612
H	-4.922812	6.347399	-1.773727
H	2.260091	-2.857893	-2.889278
H	3.435460	-3.509766	-1.766598
H	3.910074	-2.230891	-2.887477
H	-1.196858	-1.091048	3.002608
H	-0.195625	0.264369	2.642787
H	-1.980832	-5.209913	1.897566

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	1.351904
N1	N4	1.340857
N1	C17	1.373689
N2	C13	1.314458
N2	C17	1.327782
N3	C15	1.345811
N3	H43	1.006609
N3	H44	1.001885
N4	C20	1.319177
N5	C20	1.337331
N5	C17	1.322017
C6	C7	1.523314
C6	H22	1.096061
C6	H21	1.094724
C6	C8	1.525244
C7	C9	1.530428
C7	H24	1.094626
C7	H23	1.093416
C8	H26	1.095310
C8	H25	1.094276
C8	C10	1.524377
C9	H27	1.097075
C9	H28	1.091251
C9	C11	1.502001
C10	H29	1.094394
C10	C12	1.523293
C10	H30	1.096056
C11	C15	1.383365
C11	C13	1.419485
C12	H32	1.095584
C12	C14	1.523158
C12	H31	1.095535
C13	C16	1.508081
C14	H34	1.094181
C14	H33	1.094304
C14	C18	1.521701
C16	H35	1.095506
C16	C19	1.518580
C16	H36	1.094509
C18	H38	1.091263
C18	H39	1.090111
C18	H37	1.091295
C19	H42	1.090052
C19	H41	1.087856
C19	H40	1.088450
C20	H45	1.079642

Total SCF energy

	Value	Units
Total Energy	-860.51378030	Eh
Nuclear Repulsion	1530.01000889	Eh
Electronic Energy	-2390.52378919	Eh
One Electron Energy	-4201.69770248	Eh
Two Electron Energy	1811.17391328	Eh
Potential Energy	-1717.11671572	Eh
Kinetic Energy	856.60293542	Eh
Virial Ratio	2.00456553
Dispersion correction	-0.017881096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31346	2.55279	0.23933
y	45.82049	-43.51583	2.30466
z	-14.92243	15.71321	0.79078
μ [Debye]			6.22304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5137803	Eh
Final Single Point Energy	-860.5316614
Nuclear Repulsion	1530.01000889	Eh
Dispersion correction	-0.017881096	Eh

Report data

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