ametoctradin_CONF1183_gas

Title:	ametoctradin_CONF1183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423684
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_CONF1183_gas
N	-0.652943	-1.321351	1.387650
N	-0.017024	-1.651131	-0.854452
N	0.607358	-0.311459	3.010798
N	-1.696395	-1.549050	2.199317
N	-2.137444	-2.270727	0.100330
C	1.697449	2.401360	0.191320
C	2.578632	1.703650	1.236854
C	0.298440	2.742392	0.707076
C	2.724057	0.183689	1.029054
C	-0.716990	3.037283	-0.394071
C	1.444169	-0.550685	0.729576
C	-1.201035	1.776719	-1.101437
C	1.122738	-1.067887	-0.554650
C	-2.222374	2.027939	-2.202341
C	0.505852	-0.717419	1.733041
C	2.125624	-0.974240	-1.678993
C	-0.916723	-1.761756	0.114202
C	-2.699090	0.735375	-2.850964
C	1.631301	-1.515039	-3.009019
C	-2.546339	-2.115784	1.364471
H	1.620461	1.775434	-0.701353
H	2.177287	3.323986	-0.144277
H	3.585416	2.127230	1.234306
H	2.180767	1.917149	2.233444
H	-0.082816	1.922619	1.322663
H	0.379527	3.600518	1.381035
H	3.217504	-0.253663	1.905601
H	3.427009	0.018210	0.213880
H	-1.579667	3.552155	0.039071
H	-0.286273	3.733860	-1.122035
H	-1.641183	1.102818	-0.357731
H	-0.353187	1.231952	-1.527524
H	-1.787561	2.685667	-2.961524
H	-3.078011	2.571161	-1.789101
H	3.035340	-1.505667	-1.379774
H	2.432995	0.068583	-1.802210
H	-3.162171	0.071129	-2.119868
H	-3.428063	0.925564	-3.639044
H	-1.866868	0.184951	-3.292895
H	2.409303	-1.403470	-3.764414
H	0.745257	-0.982966	-3.351064
H	1.367425	-2.568262	-2.941722
H	-0.107519	-0.596596	3.659180
H	1.494832	-0.023689	3.376036
H	-3.520576	-2.432720	1.704724

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	1.373028
N1	N4	1.341433
N1	C15	1.351604
N2	C17	1.326645
N2	C13	1.314957
N3	H44	1.001908
N3	C15	1.344533
N3	H43	1.006356
N4	C20	1.319303
N5	C17	1.322650
N5	C20	1.337630
C6	C8	1.529553
C6	H22	1.092753
C6	H21	1.092966
C6	C7	1.535065
C7	C9	1.540977
C7	H23	1.092264
C7	H24	1.094107
C8	H26	1.094155
C8	C10	1.526625
C8	H25	1.093769
C9	H28	1.089052
C9	H27	1.096860
C9	C11	1.505691
C10	C12	1.524365
C10	H29	1.094037
C10	H30	1.095750
C11	C13	1.421285
C11	C15	1.383901
C12	H31	1.095888
C12	H32	1.094151
C12	C14	1.522575
C13	C16	1.509535
C14	H33	1.094544
C14	H34	1.094519
C14	C18	1.522725
C16	H35	1.095231
C16	C19	1.518482
C16	H36	1.094139
C18	H38	1.090249
C18	H37	1.090948
C18	H39	1.091267
C19	H40	1.090118
C19	H41	1.088655
C19	H42	1.087859
C20	H45	1.079518

Total SCF energy

	Value	Units
Total Energy	-860.50616132	Eh
Nuclear Repulsion	1700.23677251	Eh
Electronic Energy	-2560.74293383	Eh
One Electron Energy	-4542.59900354	Eh
Two Electron Energy	1981.85606971	Eh
Potential Energy	-1717.09711253	Eh
Kinetic Energy	856.59095121	Eh
Virial Ratio	2.00457069
Dispersion correction	-0.024882567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.83247	-5.17650	1.65596
y	20.33285	-19.40852	0.92433
z	-13.92975	15.22229	1.29254
μ [Debye]			5.83356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50616132	Eh
Final Single Point Energy	-860.53104389
Nuclear Repulsion	1700.23677251	Eh
Dispersion correction	-0.024882567	Eh

Report data

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