ametoctradin_CONF972_gas

Title:	ametoctradin_CONF972_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423522
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_CONF972_gas
N	-0.664552	-2.740677	0.850176
N	1.633413	-3.165855	0.552124
N	-1.750806	-0.784956	0.368716
N	-1.769019	-3.356356	1.298804
N	0.028335	-4.724247	1.441688
C	1.032434	2.827531	-0.098219
C	0.966379	1.404651	0.447059
C	-0.281708	3.333526	-0.683300
C	0.773813	0.338009	-0.634816
C	-0.199919	4.779363	-1.158883
C	0.638070	-1.051551	-0.078862
C	-1.453195	5.270502	-1.879614
C	1.727329	-1.944594	0.065374
C	-2.739569	5.220863	-1.057578
C	-0.603793	-1.483702	0.360074
C	3.105823	-1.552418	-0.392139
C	0.429348	-3.569002	0.936749
C	-2.686478	6.048267	0.219364
C	3.340643	-1.941877	-1.850730
C	-1.281023	-4.535286	1.634656
H	1.818578	2.891477	-0.858597
H	1.341203	3.499921	0.707590
H	1.885819	1.178876	0.993813
H	0.161557	1.332266	1.185883
H	-0.589059	2.705542	-1.526953
H	-1.067196	3.233686	0.074356
H	1.609063	0.383241	-1.335953
H	-0.101515	0.575573	-1.249190
H	0.024983	5.428882	-0.307377
H	0.652529	4.880611	-1.837474
H	-1.591999	4.680729	-2.791228
H	-1.286360	6.299775	-2.212173
H	-2.987824	4.184392	-0.811419
H	-3.562347	5.577380	-1.682587
H	3.821980	-2.076715	0.240235
H	3.281326	-0.484103	-0.253698
H	-1.947159	5.666103	0.924864
H	-2.427815	7.087200	0.006061
H	-3.649215	6.048512	0.730664
H	3.206158	-3.014543	-1.983630
H	4.353879	-1.687995	-2.161775
H	2.648346	-1.433287	-2.523336
H	-2.602141	-1.259811	0.617470
H	-1.806569	0.112570	-0.072431
H	-1.925568	-5.299688	2.041806

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	1.341706
N1	C15	1.350510
N1	C17	1.374858
N2	C13	1.318038
N2	C17	1.326739
N3	H43	1.006050
N3	C15	1.343116
N3	H44	1.001635
N4	C20	1.319399
N5	C17	1.323014
N5	C20	1.336922
C6	H22	1.093972
C6	C7	1.525214
C6	H21	1.095576
C6	C8	1.524900
C7	H24	1.094915
C7	H23	1.093291
C7	C9	1.531424
C8	H25	1.095709
C8	H26	1.095902
C8	C10	1.524242
C9	H28	1.095487
C9	H27	1.091458
C9	C11	1.502793
C10	C12	1.526883
C10	H29	1.094312
C10	H30	1.094260
C11	C13	1.415915
C11	C15	1.386233
C12	C14	1.527405
C12	H32	1.094455
C12	H31	1.094595
C13	C16	1.504449
C14	H33	1.093845
C14	C18	1.522497
C14	H34	1.093025
C16	H36	1.091450
C16	C19	1.527844
C16	H35	1.089800
C18	H38	1.091690
C18	H39	1.090087
C18	H37	1.091042
C19	H40	1.089202
C19	H41	1.089886
C19	H42	1.091026
C20	H45	1.079592

Total SCF energy

	Value	Units
Total Energy	-860.51163781	Eh
Nuclear Repulsion	1549.78904641	Eh
Electronic Energy	-2410.30068422	Eh
One Electron Energy	-4240.99981604	Eh
Two Electron Energy	1830.69913181	Eh
Potential Energy	-1717.10666672	Eh
Kinetic Energy	856.59502891	Eh
Virial Ratio	2.00457230
Dispersion correction	-0.019266428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46610	-0.19885	-0.66495
y	47.14638	-44.77165	2.37473
z	-13.09554	12.26056	-0.83498
μ [Debye]			6.61780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51163781	Eh
Final Single Point Energy	-860.53090424
Nuclear Repulsion	1549.78904641	Eh
Dispersion correction	-0.019266428	Eh

Report data

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