ametoctradin_CONF112_gas

Title:	ametoctradin_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423689
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_CONF112_gas
N	-0.391152	-2.702861	1.222328
N	0.996751	-3.247185	-0.601392
N	-0.476312	-0.689684	2.307185
N	-1.335854	-3.264546	1.991563
N	-0.578698	-4.734608	0.446971
C	1.261065	2.768411	-0.267259
C	0.715997	1.346978	-0.330042
C	0.461632	3.782107	-1.080950
C	1.571835	0.352600	0.457846
C	-0.966339	3.994825	-0.590595
C	1.037996	-1.052000	0.419009
C	-1.709494	5.074336	-1.367019
C	1.457985	-2.014994	-0.531288
C	-3.136690	5.290832	-0.879406
C	0.059274	-1.433316	1.322761
C	2.540245	-1.689260	-1.524267
C	0.068579	-3.593221	0.281034
C	-3.871444	6.371538	-1.659074
C	3.926166	-1.974628	-0.946492
C	-1.395609	-4.476225	1.473123
H	2.296348	2.764238	-0.622394
H	1.306129	3.097063	0.777404
H	-0.312608	1.315916	0.041739
H	0.657940	1.020224	-1.373060
H	0.988248	4.741018	-1.061613
H	0.443722	3.471823	-2.131104
H	1.663934	0.690319	1.496761
H	2.593908	0.377379	0.076730
H	-1.530991	3.059821	-0.657608
H	-0.947527	4.261271	0.472522
H	-1.725593	4.810902	-2.430131
H	-1.156478	6.017545	-1.301103
H	-3.120343	5.552900	0.182878
H	-3.689767	4.349204	-0.947828
H	2.475645	-0.651267	-1.856325
H	2.379237	-2.315434	-2.401247
H	-3.936250	6.120150	-2.718927
H	-4.888368	6.510786	-1.292054
H	-3.359766	7.332219	-1.582221
H	4.135744	-1.361137	-0.069336
H	4.702946	-1.775806	-1.684629
H	4.005311	-3.019009	-0.647117
H	-1.249713	-1.075079	2.823118
H	-0.341761	0.302600	2.321538
H	-2.076865	-5.211438	1.874099

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	1.350820
N1	N4	1.341519
N1	C17	1.374819
N2	C17	1.326620
N2	C13	1.317553
N3	C15	1.344965
N3	H43	1.006412
N3	H44	1.001468
N4	C20	1.319286
N5	C20	1.336822
N5	C17	1.322599
C6	C7	1.523651
C6	H22	1.096067
C6	H21	1.094509
C6	C8	1.526029
C7	C9	1.530364
C7	H24	1.094543
C7	H23	1.094173
C8	H26	1.095181
C8	H25	1.094170
C8	C10	1.524729
C9	H27	1.096303
C9	H28	1.091099
C9	C11	1.503128
C10	H30	1.096159
C10	H29	1.094329
C10	C12	1.523305
C11	C15	1.385665
C11	C13	1.416620
C12	H32	1.095361
C12	H31	1.095383
C12	C14	1.523655
C13	C16	1.504459
C14	H33	1.094255
C14	H34	1.094184
C14	C18	1.521733
C16	C19	1.528410
C16	H35	1.091726
C16	H36	1.089546
C18	H39	1.091159
C18	H37	1.091185
C18	H38	1.090059
C19	H42	1.089321
C19	H41	1.089846
C19	H40	1.090732
C20	H45	1.079551

Total SCF energy

	Value	Units
Total Energy	-860.51371099	Eh
Nuclear Repulsion	1532.46326304	Eh
Electronic Energy	-2392.97697403	Eh
One Electron Energy	-4206.41856387	Eh
Two Electron Energy	1813.44158984	Eh
Potential Energy	-1717.11331677	Eh
Kinetic Energy	856.59960578	Eh
Virial Ratio	2.00456935
Dispersion correction	-0.018253149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53303	0.69514	0.16210
y	47.28787	-44.85032	2.43755
z	-11.86306	12.44504	0.58198
μ [Debye]			6.38322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51371099	Eh
Final Single Point Energy	-860.53196414
Nuclear Repulsion	1532.46326304	Eh
Dispersion correction	-0.018253149	Eh

Report data

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