ametoctradin_CONF1541_gas

Title:	ametoctradin_CONF1541_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423660
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_CONF1541_gas
N	-0.423643	-2.119619	1.536465
N	0.197170	-2.439228	-0.709224
N	0.466443	-0.597867	2.991700
N	-1.285508	-2.611843	2.439900
N	-1.486306	-3.696817	0.463920
C	0.683777	2.307783	1.022175
C	1.873617	1.694817	0.295982
C	0.252263	3.664840	0.469907
C	2.293320	0.325925	0.837774
C	-0.171006	3.667277	-0.998428
C	1.257531	-0.756108	0.675127
C	-1.322025	2.719826	-1.317155
C	1.063485	-1.460007	-0.541182
C	-1.763821	2.746606	-2.778100
C	0.453869	-1.114399	1.748351
C	1.834744	-1.112306	-1.787260
C	-0.546837	-2.774253	0.335101
C	-2.369308	4.071361	-3.223246
C	0.927662	-0.475795	-2.838591
C	-1.884543	-3.550003	1.731891
H	0.938882	2.438684	2.080870
H	-0.162190	1.614954	0.996037
H	1.646288	1.596271	-0.768517
H	2.726910	2.377309	0.360111
H	-0.577189	4.039830	1.077020
H	1.069357	4.380370	0.603983
H	2.571481	0.421970	1.892196
H	3.218468	0.017351	0.347528
H	-0.450869	4.690040	-1.264119
H	0.683888	3.424044	-1.638185
H	-2.177282	2.957669	-0.674334
H	-1.035243	1.694484	-1.063396
H	-2.493836	1.949444	-2.937648
H	-0.910236	2.500604	-3.417944
H	2.251773	-2.037637	-2.188977
H	2.675844	-0.452923	-1.576650
H	-3.213405	4.351507	-2.590217
H	-1.647039	4.887456	-3.186953
H	-2.735325	4.011856	-4.248417
H	0.104366	-1.143004	-3.086768
H	1.484762	-0.264123	-3.751130
H	0.501618	0.464073	-2.483281
H	-0.258493	-0.897977	3.622989
H	0.869438	0.306552	3.145782
H	-2.658132	-4.159839	2.173658

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	1.342122
N1	C17	1.373680
N1	C15	1.351070
N2	C13	1.318186
N2	C17	1.325294
N3	H44	1.002058
N3	C15	1.346432
N3	H43	1.007037
N4	C20	1.319191
N5	C17	1.322997
N5	C20	1.337123
C6	C8	1.527353
C6	H21	1.096836
C6	C7	1.522762
C6	H22	1.093780
C7	C9	1.530867
C7	H23	1.092954
C7	H24	1.094540
C8	H26	1.094350
C8	C10	1.528126
C8	H25	1.094164
C9	H27	1.094716
C9	H28	1.091539
C9	C11	1.506688
C10	C12	1.524498
C10	H29	1.093142
C10	H30	1.095123
C11	C13	1.418639
C11	C15	1.387824
C12	H31	1.096017
C12	C14	1.526519
C12	H32	1.094515
C13	C16	1.506136
C14	H34	1.094772
C14	C18	1.523071
C14	H33	1.092632
C16	H36	1.089308
C16	H35	1.091571
C16	C19	1.527495
C18	H38	1.090413
C18	H37	1.091653
C18	H39	1.090177
C19	H41	1.089905
C19	H42	1.091380
C19	H40	1.088382
C20	H45	1.079582

Total SCF energy

	Value	Units
Total Energy	-860.50986415	Eh
Nuclear Repulsion	1629.30809738	Eh
Electronic Energy	-2489.81796153	Eh
One Electron Energy	-4400.21013577	Eh
Two Electron Energy	1910.39217424	Eh
Potential Energy	-1717.10486067	Eh
Kinetic Energy	856.59499652	Eh
Virial Ratio	2.00457027
Dispersion correction	-0.022099039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43050	-1.46208	0.96842
y	36.81531	-34.84602	1.96929
z	-17.30211	18.15748	0.85537
μ [Debye]			5.98678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50986415	Eh
Final Single Point Energy	-860.53196319
Nuclear Repulsion	1629.30809738	Eh
Dispersion correction	-0.022099039	Eh

Report data

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