ametoctradin_CONF102_gas

Title:	ametoctradin_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423695
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_CONF102_gas
N	-0.849157	-1.560085	0.955169
N	0.394363	-2.105599	-0.967004
N	-0.201770	-0.134469	2.625640
N	-2.034302	-1.834396	1.519177
N	-1.810464	-2.921904	-0.452447
C	1.795877	2.278233	-0.407449
C	1.938217	1.830418	1.043585
C	1.024125	3.589430	-0.554098
C	2.321182	0.353054	1.199884
C	-0.483267	3.431500	-0.348432
C	1.255027	-0.592283	0.712884
C	-1.193386	2.761436	-1.522590
C	1.343187	-1.322624	-0.503038
C	-2.647193	2.393797	-1.231410
C	0.098613	-0.739596	1.459800
C	2.592920	-1.231207	-1.343350
C	-0.709834	-2.219982	-0.239726
C	-2.793921	1.179012	-0.324546
C	2.553852	-2.055214	-2.618679
C	-2.555694	-2.652917	0.624665
H	1.286919	1.500922	-0.984182
H	2.791162	2.377547	-0.850361
H	2.690621	2.449219	1.541443
H	1.001185	2.015814	1.575502
H	1.420203	4.320917	0.157511
H	1.205280	4.011030	-1.547191
H	2.551112	0.147637	2.252588
H	3.258761	0.164832	0.675891
H	-0.671668	2.869878	0.571988
H	-0.932770	4.415428	-0.185790
H	-0.658673	1.855243	-1.826124
H	-1.149401	3.435303	-2.383484
H	-3.162049	2.192050	-2.174052
H	-3.158807	3.254592	-0.789213
H	3.447926	-1.539485	-0.732378
H	2.781251	-0.181721	-1.588781
H	-2.273776	1.304752	0.626774
H	-3.839807	0.974683	-0.094328
H	-2.389459	0.286891	-0.806696
H	2.419574	-3.114221	-2.408102
H	3.487898	-1.931141	-3.167121
H	1.734863	-1.750607	-3.267252
H	-1.015898	-0.459297	3.121463
H	0.528188	0.297728	3.159987
H	-3.538152	-3.074499	0.773823

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	1.351341
N1	N4	1.340865
N1	C17	1.372097
N2	C13	1.314755
N2	C17	1.327128
N3	C15	1.347439
N3	H43	1.007054
N3	H44	1.002577
N4	C20	1.319840
N5	C17	1.322623
N5	C20	1.337121
C6	H21	1.093559
C6	H22	1.093904
C6	C8	1.528511
C6	C7	1.525221
C7	C9	1.534176
C7	H24	1.093314
C7	H23	1.094024
C8	H25	1.094686
C8	H26	1.093982
C8	C10	1.529533
C9	H27	1.096927
C9	C11	1.505828
C9	H28	1.090436
C10	H29	1.094572
C10	H30	1.093901
C10	C12	1.527057
C11	C13	1.421139
C11	C15	1.384514
C12	H32	1.094153
C12	H31	1.095097
C12	C14	1.527579
C13	C16	1.508746
C14	C18	1.523034
C14	H34	1.094648
C14	H33	1.092864
C16	H35	1.095152
C16	C19	1.518874
C16	H36	1.094132
C18	H37	1.091499
C18	H39	1.091759
C18	H38	1.090242
C19	H41	1.090241
C19	H42	1.088198
C19	H40	1.088057
C20	H45	1.079446

Total SCF energy

	Value	Units
Total Energy	-860.50917806	Eh
Nuclear Repulsion	1679.83151299	Eh
Electronic Energy	-2540.34069105	Eh
One Electron Energy	-4501.61025525	Eh
Two Electron Energy	1961.26956420	Eh
Potential Energy	-1717.09916006	Eh
Kinetic Energy	856.58998199	Eh
Virial Ratio	2.00457535
Dispersion correction	-0.023802390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.36172	-6.23971	1.12201
y	25.00749	-23.60946	1.39803
z	-7.33967	8.76516	1.42549
μ [Debye]			5.82145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50917806	Eh
Final Single Point Energy	-860.53298045
Nuclear Repulsion	1679.83151299	Eh
Dispersion correction	-0.023802390	Eh

Report data

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