ametoctradin_CONF895_gas

Title:	ametoctradin_CONF895_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423529
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_CONF895_gas
N	0.389303	-2.794351	1.620745
N	-0.560095	-2.670749	-0.529491
N	1.420000	-1.086441	2.741837
N	0.573913	-3.684459	2.608040
N	-0.535665	-4.625425	0.873711
C	0.391901	3.055104	1.304650
C	-0.035738	1.589721	1.276746
C	0.487214	3.728783	-0.063102
C	0.911364	0.691851	0.475220
C	-0.827401	3.736489	-0.835403
C	0.516480	-0.758672	0.492626
C	-0.781306	4.526435	-2.139556
C	-0.170306	-1.411228	-0.562668
C	0.139853	3.927897	-3.197216
C	0.799893	-1.508963	1.625056
C	-0.561310	-0.686720	-1.823369
C	-0.281867	-3.364334	0.565040
C	0.078797	4.677994	-4.519748
C	-1.988238	-0.148030	-1.736110
C	-0.004033	-4.753322	2.093763
H	1.361134	3.136172	1.808169
H	-0.314781	3.612057	1.927019
H	-0.109053	1.221583	2.303806
H	-1.043994	1.494751	0.867080
H	0.819705	4.761601	0.080696
H	1.271595	3.251859	-0.657641
H	1.934764	0.813191	0.854880
H	0.966090	1.047336	-0.552770
H	-1.137942	2.710916	-1.060346
H	-1.610866	4.151315	-0.193005
H	-0.477924	5.558945	-1.933103
H	-1.794125	4.588461	-2.549986
H	-0.133027	2.878955	-3.357870
H	1.171907	3.919609	-2.836297
H	-0.500544	-1.405149	-2.640982
H	0.129183	0.123152	-2.060840
H	-0.931809	4.673268	-4.931301
H	0.376617	5.720622	-4.397171
H	0.739315	4.233310	-5.264270
H	-2.096414	0.586261	-0.937157
H	-2.689419	-0.958464	-1.541581
H	-2.277674	0.333676	-2.670155
H	1.674715	-1.776915	3.428618
H	1.916072	-0.215668	2.739035
H	-0.036033	-5.678877	2.648698

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	1.349380
N1	N4	1.342060
N1	C17	1.374723
N2	C17	1.325318
N2	C13	1.318874
N3	C15	1.345458
N3	H44	1.002168
N3	H43	1.006629
N4	C20	1.319458
N5	C17	1.322891
N5	C20	1.336981
C6	C7	1.526762
C6	C8	1.527637
C6	H21	1.095224
C6	H22	1.094047
C7	C9	1.531541
C7	H23	1.093505
C7	H24	1.092440
C8	H26	1.093703
C8	H25	1.094505
C8	C10	1.524704
C9	H28	1.089095
C9	C11	1.503414
C9	H27	1.098277
C10	H29	1.094913
C10	H30	1.094794
C10	C12	1.525436
C11	C15	1.387681
C11	C13	1.418150
C12	H31	1.095783
C12	H32	1.094579
C12	C14	1.524935
C13	C16	1.505710
C14	C18	1.521665
C14	H34	1.093374
C14	H33	1.095697
C16	C19	1.527719
C16	H35	1.090103
C16	H36	1.090443
C18	H38	1.091236
C18	H39	1.090110
C18	H37	1.091202
C19	H40	1.090510
C19	H42	1.090071
C19	H41	1.089174
C20	H45	1.079643

Total SCF energy

	Value	Units
Total Energy	-860.51026194	Eh
Nuclear Repulsion	1586.87586707	Eh
Electronic Energy	-2447.38612902	Eh
One Electron Energy	-4315.25653300	Eh
Two Electron Energy	1867.87040398	Eh
Potential Energy	-1717.10632556	Eh
Kinetic Energy	856.59606362	Eh
Virial Ratio	2.00456948
Dispersion correction	-0.021104062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55374	3.56210	1.00836
y	45.61684	-43.45272	2.16413
z	-19.31608	19.94212	0.62604
μ [Debye]			6.27374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51026194	Eh
Final Single Point Energy	-860.53136601
Nuclear Repulsion	1586.87586707	Eh
Dispersion correction	-0.021104062	Eh

Report data

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