ametoctradin_CONF448_gas

Title:	ametoctradin_CONF448_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423588
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_CONF448_gas
N	-0.549696	-1.811892	1.497362
N	-0.532331	-1.568591	-0.844376
N	1.002768	-0.976741	2.953339
N	-1.285592	-2.385063	2.461518
N	-2.192609	-2.765787	0.423480
C	1.392685	2.630625	0.365109
C	2.207306	1.689763	1.255079
C	-0.122251	2.526193	0.523669
C	2.416820	0.268892	0.709090
C	-0.889443	3.531573	-0.333976
C	1.175912	-0.567021	0.549526
C	-0.872562	3.243882	-1.834841
C	0.570981	-0.861236	-0.697766
C	-1.695935	2.027692	-2.243897
C	0.575607	-1.089358	1.685180
C	1.201478	-0.416743	-1.989496
C	-1.097917	-2.041804	0.258837
C	-1.645489	1.761274	-3.741237
C	2.282548	-1.397834	-2.441622
C	-2.249474	-2.935887	1.748531
H	1.682894	2.479857	-0.679039
H	1.682386	3.659697	0.598765
H	3.200301	2.120468	1.408639
H	1.744513	1.659639	2.247924
H	-0.466000	1.513554	0.305765
H	-0.368403	2.699584	1.576221
H	3.122310	-0.256706	1.363765
H	2.940195	0.345366	-0.243990
H	-1.929954	3.567250	0.002761
H	-0.483039	4.531817	-0.151877
H	0.158325	3.120981	-2.184501
H	-1.256490	4.120456	-2.365942
H	-2.734548	2.179129	-1.934387
H	-1.357046	1.135114	-1.712081
H	1.612275	0.590812	-1.908483
H	0.413709	-0.377816	-2.741280
H	-2.025408	2.611176	-4.311021
H	-0.622454	1.577546	-4.075725
H	-2.240221	0.888597	-4.010454
H	3.098332	-1.468530	-1.720793
H	2.708234	-1.092533	-3.397301
H	1.862234	-2.395379	-2.564390
H	0.421107	-1.339799	3.689643
H	1.739476	-0.341507	3.189733
H	-3.037947	-3.493864	2.230586

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	N4	1.341516
N1	C17	1.373809
N1	C15	1.350421
N2	C17	1.326988
N2	C13	1.318766
N3	H44	1.001071
N3	C15	1.342898
N3	H43	1.006123
N4	C20	1.319404
N5	C20	1.337134
N5	C17	1.322728
C6	H22	1.094308
C6	H21	1.094165
C6	C7	1.529992
C6	C8	1.526787
C7	C9	1.536514
C7	H24	1.095822
C7	H23	1.093218
C8	C10	1.528047
C8	H26	1.094770
C8	H25	1.091368
C9	H27	1.096617
C9	H28	1.090014
C9	C11	1.504681
C10	H30	1.094903
C10	H29	1.094225
C10	C12	1.528282
C11	C15	1.386691
C11	C13	1.417124
C12	H31	1.095488
C12	C14	1.524594
C12	H32	1.094464
C13	C16	1.504549
C14	C18	1.521693
C14	H33	1.094279
C14	H34	1.092872
C16	H36	1.089621
C16	C19	1.528290
C16	H35	1.091093
C18	H37	1.091479
C18	H39	1.089839
C18	H38	1.091897
C19	H40	1.090915
C19	H42	1.089418
C19	H41	1.089835
C20	H45	1.079539

Total SCF energy

	Value	Units
Total Energy	-860.50761075	Eh
Nuclear Repulsion	1669.76369586	Eh
Electronic Energy	-2530.27130661	Eh
One Electron Energy	-4481.33046494	Eh
Two Electron Energy	1951.05915833	Eh
Potential Energy	-1717.10358579	Eh
Kinetic Energy	856.59597504	Eh
Virial Ratio	2.00456649
Dispersion correction	-0.023819831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30751	-7.60684	1.70068
y	26.62349	-25.41953	1.20396
z	-16.19794	17.28371	1.08577
μ [Debye]			5.97227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50761075	Eh
Final Single Point Energy	-860.53143058
Nuclear Repulsion	1669.76369586	Eh
Dispersion correction	-0.023819831	Eh

Report data

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