ametoctradin_CONF366_gas

Title:	ametoctradin_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423604
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_CONF366_gas
N	-0.165339	-3.108160	1.483298
N	1.527605	-3.419742	-0.124647
N	-0.867254	-1.099819	2.332979
N	-1.020773	-3.832349	2.220342
N	0.223341	-5.171432	0.885755
C	0.077537	2.464998	-0.300455
C	-0.101308	0.958053	-0.177633
C	-1.059952	3.136967	-1.058480
C	1.039961	0.282699	0.590309
C	-0.876160	4.640540	-1.219517
C	0.912483	-1.214261	0.660082
C	-2.014332	5.294482	-1.994905
C	1.682703	-2.110724	-0.124631
C	-1.821807	6.784967	-2.259505
C	-0.038180	-1.764199	1.506008
C	2.758187	-1.610018	-1.051598
C	0.594601	-3.919672	0.674493
C	-1.804786	7.641835	-1.000700
C	2.206534	-1.128714	-2.391889
C	-0.735460	-5.053456	1.809948
H	1.026275	2.677569	-0.805303
H	0.164777	2.909890	0.697353
H	-1.060124	0.738960	0.301753
H	-0.168966	0.514877	-1.174658
H	-1.156913	2.676043	-2.047312
H	-2.006427	2.939693	-0.543666
H	1.102093	0.710287	1.599616
H	1.987389	0.555475	0.124324
H	-0.781759	5.097779	-0.229690
H	0.071386	4.837330	-1.733423
H	-2.955814	5.141098	-1.456185
H	-2.130373	4.777428	-2.952522
H	-2.624185	7.132155	-2.915401
H	-0.892837	6.935947	-2.817897
H	3.440044	-2.442232	-1.223005
H	3.341253	-0.815581	-0.580926
H	-0.967143	7.395042	-0.347669
H	-1.720892	8.700878	-1.245657
H	-2.721720	7.510834	-0.422914
H	3.018525	-0.842684	-3.060238
H	1.552051	-0.264125	-2.281872
H	1.636104	-1.919504	-2.878129
H	-1.402006	-1.641474	2.992106
H	-0.678151	-0.141533	2.557785
H	-1.261874	-5.904800	2.214646

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	C15	1.350154
N1	C17	1.374855
N1	N4	1.341436
N2	C13	1.318174
N2	C17	1.326292
N3	H44	1.002302
N3	H43	1.006875
N3	C15	1.346345
N4	C20	1.319443
N5	C17	1.322637
N5	C20	1.336918
C6	C7	1.522483
C6	H21	1.095519
C6	H22	1.095975
C6	C8	1.523163
C7	H24	1.093180
C7	C9	1.532427
C7	H23	1.094139
C8	C10	1.523300
C8	H26	1.095338
C8	H25	1.095281
C9	H27	1.097904
C9	H28	1.090490
C9	C11	1.503997
C10	H29	1.094412
C10	C12	1.524566
C10	H30	1.095750
C11	C13	1.418682
C11	C15	1.386284
C12	H32	1.094459
C12	C14	1.525983
C12	H31	1.095506
C13	C16	1.505536
C14	H34	1.094341
C14	H33	1.092954
C14	C18	1.522860
C16	C19	1.527205
C16	H35	1.089445
C16	H36	1.092075
C18	H38	1.090236
C18	H37	1.090414
C18	H39	1.091680
C19	H40	1.089877
C19	H42	1.089573
C19	H41	1.089938
C20	H45	1.079666

Total SCF energy

	Value	Units
Total Energy	-860.51234686	Eh
Nuclear Repulsion	1519.88857496	Eh
Electronic Energy	-2380.40092182	Eh
One Electron Energy	-4181.31649442	Eh
Two Electron Energy	1800.91557259	Eh
Potential Energy	-1717.10894467	Eh
Kinetic Energy	856.59659782	Eh
Virial Ratio	2.00457129
Dispersion correction	-0.018414184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90274	4.60698	-0.29576
y	53.83580	-51.42568	2.41012
z	-17.12498	17.65881	0.53382
μ [Debye]			6.31938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51234686	Eh
Final Single Point Energy	-860.53076104
Nuclear Repulsion	1519.88857496	Eh
Dispersion correction	-0.018414184	Eh

Report data

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