ametoctradin_CONF268_gas

Title:	ametoctradin_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423615
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_CONF268_gas
N	-0.149560	-3.093382	1.470428
N	1.454919	-3.294550	-0.243028
N	-0.870360	-1.138285	2.424705
N	-0.943068	-3.868986	2.223528
N	0.304356	-5.124746	0.814260
C	-0.026326	2.554274	-0.260361
C	-0.133687	1.035239	-0.260860
C	-1.073494	3.227117	-1.137691
C	0.917949	0.358190	0.621931
C	-0.966431	4.746986	-1.152206
C	0.804098	-1.140306	0.642533
C	-2.013417	5.404495	-2.043406
C	1.545189	-1.983343	-0.226029
C	-1.889848	6.921803	-2.148594
C	-0.083709	-1.743634	1.515375
C	2.515778	-1.367789	-1.202186
C	0.606337	-3.853605	0.611384
C	-2.133899	7.656385	-0.837088
C	3.151914	-2.354435	-2.165588
C	-0.618760	-5.068451	1.780130
H	0.973684	2.846784	-0.598059
H	-0.116381	2.928395	0.765792
H	-1.137684	0.737826	0.061744
H	-0.035813	0.659504	-1.283813
H	-0.985088	2.847308	-2.161151
H	-2.073423	2.937588	-0.796521
H	0.851776	0.753746	1.642148
H	1.912069	0.652881	0.281800
H	-1.055348	5.121216	-0.127648
H	0.033183	5.037500	-1.494192
H	-3.013726	5.147958	-1.677357
H	-1.942051	4.973335	-3.046844
H	-2.603123	7.280849	-2.894956
H	-0.898624	7.178781	-2.534311
H	3.298336	-0.852296	-0.634711
H	2.003416	-0.580179	-1.763480
H	-3.117003	7.415305	-0.428373
H	-1.392191	7.401778	-0.079568
H	-2.093491	8.736759	-0.976850
H	2.401966	-2.865483	-2.766483
H	3.718205	-3.119423	-1.639018
H	3.829359	-1.829763	-2.839366
H	-1.543452	-1.703237	2.915284
H	-1.033353	-0.151686	2.368048
H	-1.087759	-5.950289	2.189734

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	1.373782
N1	C15	1.352101
N1	N4	1.341035
N2	C17	1.327650
N2	C13	1.314421
N3	H44	1.001576
N3	H43	1.006425
N3	C15	1.346161
N4	C20	1.319278
N5	C17	1.322176
N5	C20	1.337242
C6	H22	1.095932
C6	C7	1.522824
C6	H21	1.095273
C6	C8	1.522822
C7	H24	1.094161
C7	C9	1.530900
C7	H23	1.095691
C8	C10	1.523704
C8	H25	1.095236
C8	H26	1.095483
C9	H28	1.091241
C9	H27	1.096214
C9	C11	1.502956
C10	C12	1.524052
C10	H29	1.094383
C10	H30	1.095710
C11	C13	1.419270
C11	C15	1.383495
C12	H32	1.094477
C12	C14	1.525961
C12	H31	1.095637
C13	C16	1.507923
C14	H34	1.094230
C14	H33	1.093038
C14	C18	1.522898
C16	H35	1.095517
C16	C19	1.518645
C16	H36	1.094484
C18	H39	1.090126
C18	H38	1.090317
C18	H37	1.091632
C19	H42	1.090041
C19	H41	1.087735
C19	H40	1.088424
C20	H45	1.079525

Total SCF energy

	Value	Units
Total Energy	-860.51381117	Eh
Nuclear Repulsion	1509.65570760	Eh
Electronic Energy	-2370.16951876	Eh
One Electron Energy	-4160.92471364	Eh
Two Electron Energy	1790.75519488	Eh
Potential Energy	-1717.11150560	Eh
Kinetic Energy	856.59769443	Eh
Virial Ratio	2.00457171
Dispersion correction	-0.017694377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72595	4.14186	-0.58409
y	52.28721	-49.88426	2.40295
z	-16.46873	16.84257	0.37384
μ [Debye]			6.35709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51381117	Eh
Final Single Point Energy	-860.53150555
Nuclear Repulsion	1509.6557076	Eh
Dispersion correction	-0.017694377	Eh

Report data

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