ametoctradin_CONF917_gas

Title:	ametoctradin_CONF917_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423525
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_CONF917_gas
N	-0.618172	-2.551817	0.782762
N	1.581986	-3.115045	0.156356
N	-1.632588	-0.520002	0.477661
N	-1.685382	-3.105195	1.377061
N	0.025453	-4.581397	1.261520
C	1.392989	2.894066	-0.255309
C	1.247061	1.461440	0.250788
C	0.118348	3.528126	-0.810510
C	0.816640	0.465225	-0.829849
C	-1.015387	3.630492	0.204109
C	0.648868	-0.931301	-0.302103
C	-2.304194	4.229016	-0.352030
C	1.686626	-1.899114	-0.331790
C	-2.188086	5.679246	-0.808058
C	-0.544536	-1.291804	0.297895
C	3.008857	-1.542704	-0.963055
C	0.421695	-3.446161	0.711245
C	-3.529296	6.263907	-1.227685
C	4.072439	-2.620974	-0.853385
C	-1.230645	-4.316250	1.636054
H	2.165808	2.919330	-1.029900
H	1.769525	3.516389	0.561918
H	2.203534	1.132519	0.665848
H	0.543744	1.420327	1.086952
H	0.369636	4.526011	-1.178451
H	-0.228482	2.974981	-1.690165
H	1.546495	0.477445	-1.641486
H	-0.113890	0.800105	-1.301489
H	-1.242820	2.638917	0.609677
H	-0.678760	4.222520	1.062163
H	-3.081427	4.164436	0.416040
H	-2.659779	3.616531	-1.188739
H	-1.485182	5.757409	-1.641425
H	-1.763959	6.279662	0.002826
H	3.376623	-0.614105	-0.515142
H	2.837193	-1.302807	-2.018020
H	-3.968763	5.696410	-2.049700
H	-4.242796	6.249123	-0.402082
H	-3.431231	7.297846	-1.558376
H	3.759376	-3.542719	-1.338949
H	4.290368	-2.862475	0.185248
H	4.994149	-2.280431	-1.325400
H	-2.475380	-0.960811	0.806891
H	-1.713614	0.352427	-0.009150
H	-1.858231	-5.044676	2.126869

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	1.341028
N1	C15	1.352091
N1	C17	1.373422
N2	C13	1.314429
N2	C17	1.328087
N3	C15	1.346050
N3	H44	1.002339
N3	H43	1.006481
N4	C20	1.319287
N5	C17	1.322335
N5	C20	1.337296
C6	H22	1.094041
C6	C7	1.526383
C6	H21	1.094476
C6	C8	1.528067
C7	H24	1.093396
C7	H23	1.093300
C7	C9	1.531497
C8	H25	1.092841
C8	C10	1.524889
C8	H26	1.095469
C9	H28	1.095662
C9	H27	1.091601
C9	C11	1.502314
C10	H30	1.095478
C10	C12	1.525957
C10	H29	1.095186
C11	C13	1.419326
C11	C15	1.383536
C12	H31	1.094620
C12	C14	1.524667
C12	H32	1.096203
C13	C16	1.507919
C14	H33	1.093016
C14	C18	1.522091
C14	H34	1.094493
C16	H35	1.094611
C16	H36	1.095432
C16	C19	1.518519
C18	H38	1.091293
C18	H39	1.089956
C18	H37	1.091280
C19	H40	1.087839
C19	H42	1.090100
C19	H41	1.088382
C20	H45	1.079522

Total SCF energy

	Value	Units
Total Energy	-860.51128779	Eh
Nuclear Repulsion	1558.27563056	Eh
Electronic Energy	-2418.78691835	Eh
One Electron Energy	-4258.02400840	Eh
Two Electron Energy	1839.23709005	Eh
Potential Energy	-1717.10728707	Eh
Kinetic Energy	856.59599928	Eh
Virial Ratio	2.00457075
Dispersion correction	-0.019402698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82286	0.23741	-0.58545
y	44.52261	-42.12823	2.39438
z	-10.78447	10.10580	-0.67867
μ [Debye]			6.49846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51128779	Eh
Final Single Point Energy	-860.53069049
Nuclear Repulsion	1558.27563056	Eh
Dispersion correction	-0.019402698	Eh

Report data

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