ametoctradin_CONF1700_gas

Title:	ametoctradin_CONF1700_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243725
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1700_gas
N	-0.557934	-2.438085	0.959044
N	1.668667	-2.985224	0.424230
N	-1.689345	-0.557340	0.323375
N	-1.603006	-2.947816	1.628817
N	0.170045	-4.350536	1.720401
C	0.510403	2.074752	0.910942
C	1.414057	1.534184	-0.195309
C	-0.669679	2.913913	0.418127
C	0.798673	0.404380	-1.033617
C	-0.261346	4.284828	-0.113179
C	0.658910	-0.902159	-0.297385
C	-1.428442	5.169781	-0.541283
C	1.727750	-1.830869	-0.206999
C	-2.199888	4.662350	-1.755618
C	-0.535162	-1.247983	0.316486
C	3.028437	-1.577250	-0.920019
C	0.519941	-3.288326	1.014526
C	-3.266206	5.643662	-2.221796
C	3.003217	-2.170489	-2.328520
C	-1.097583	-4.089002	2.055831
H	1.109706	2.690879	1.587228
H	0.152326	1.242951	1.524401
H	1.709202	2.347621	-0.863681
H	2.340298	1.168351	0.254613
H	-1.222215	2.379439	-0.364500
H	-1.378197	3.053608	1.240464
H	1.415684	0.251500	-1.920306
H	-0.167678	0.719833	-1.439608
H	0.306252	4.800237	0.667581
H	0.425542	4.171114	-0.957541
H	-1.043005	6.169158	-0.765483
H	-2.118072	5.298748	0.300026
H	-2.670609	3.701397	-1.530466
H	-1.498184	4.469799	-2.573376
H	3.819471	-2.055329	-0.342596
H	3.264776	-0.513593	-0.965912
H	-2.825225	6.601013	-2.503867
H	-3.810029	5.264585	-3.087001
H	-3.996145	5.839630	-1.434711
H	3.959500	-2.020544	-2.829348
H	2.228151	-1.715336	-2.946989
H	2.808448	-3.241163	-2.285874
H	-2.437625	-0.898583	0.903661
H	-1.703051	0.408564	0.056679
H	-1.694827	-4.765821	2.648020

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	1.373973
N1	C15	1.352680
N1	N4	1.341863
N2	C17	1.326609
N2	C13	1.316995
N3	C15	1.345055
N3	H43	1.006529
N3	H44	1.002140
N4	C20	1.319128
N5	C20	1.337084
N5	C17	1.322489
C6	C8	1.529592
C6	C7	1.527284
C6	H22	1.093821
C6	H21	1.093682
C7	C9	1.535550
C7	H23	1.093394
C7	H24	1.092788
C8	C10	1.525919
C8	H25	1.097025
C8	H26	1.094418
C9	C11	1.506192
C9	H28	1.094611
C9	H27	1.091005
C10	C12	1.525951
C10	H30	1.094392
C10	H29	1.094258
C11	C13	1.418834
C11	C15	1.386449
C12	C14	1.525524
C12	H32	1.095456
C12	H31	1.094341
C13	C16	1.504828
C14	C18	1.522278
C14	H34	1.094620
C14	H33	1.093482
C16	C19	1.528543
C16	H36	1.090563
C16	H35	1.089822
C18	H39	1.091200
C18	H37	1.091123
C18	H38	1.089964
C19	H41	1.091052
C19	H40	1.089857
C19	H42	1.089081
C20	H45	1.079570

Total SCF energy

	Value	Units
Total Energy	-860.50998443	Eh
Nuclear Repulsion	1577.81548105	Eh
Electronic Energy	-2438.32546547	Eh
One Electron Energy	-4296.96701563	Eh
Two Electron Energy	1858.64155015	Eh
Potential Energy	-1717.09675163	Eh
Kinetic Energy	856.58676720	Eh
Virial Ratio	2.00458006
Dispersion correction	-0.020167030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44328	1.86950	-0.57378
y	42.58897	-40.18770	2.40127
z	-16.01808	15.27730	-0.74078
μ [Debye]			6.55176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50998443	Eh
Nuclear Repulsion	1577.81548105	Eh
Dispersion correction	-0.020167030	Eh

Report data

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