ametoctradin_CONF907_gas

Title:	ametoctradin_CONF907_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423527
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_CONF907_gas
N	-0.337287	-2.105979	1.464622
N	0.087305	-2.072083	-0.851632
N	0.772065	-0.900842	3.059439
N	-1.148426	-2.708948	2.347224
N	-1.579616	-3.420127	0.242562
C	1.310113	2.528719	0.146783
C	1.944606	1.749049	1.298040
C	-0.134008	2.161341	-0.177382
C	2.419636	0.325837	0.966384
C	-0.732004	3.030938	-1.275135
C	1.343902	-0.691327	0.691619
C	-2.176805	2.661839	-1.590779
C	1.025703	-1.181594	-0.599930
C	-2.792426	3.457441	-2.737804
C	0.618260	-1.197302	1.759156
C	1.799663	-0.730575	-1.809066
C	-0.597403	-2.536151	0.186025
C	-2.920993	4.949011	-2.457057
C	3.072580	-1.554812	-1.996796
C	-1.863209	-3.477813	1.547990
H	1.931167	2.424083	-0.749915
H	1.342692	3.593169	0.399308
H	2.818102	2.303462	1.652062
H	1.242332	1.733733	2.138735
H	-0.210223	1.114378	-0.475151
H	-0.738798	2.256337	0.731448
H	3.042407	-0.033021	1.794747
H	3.105772	0.380788	0.120946
H	-0.664950	4.082590	-0.978858
H	-0.127695	2.933919	-2.184393
H	-2.788491	2.792284	-0.691172
H	-2.223237	1.595472	-1.831987
H	-3.782062	3.049091	-2.957657
H	-2.197851	3.305138	-3.643845
H	2.042616	0.331893	-1.751084
H	1.153700	-0.862073	-2.676501
H	-3.424891	5.463395	-3.275596
H	-3.500404	5.129812	-1.549650
H	-1.949533	5.426755	-2.326123
H	3.602241	-1.248990	-2.898892
H	2.830121	-2.612585	-2.091830
H	3.757831	-1.445736	-1.155112
H	0.140239	-1.308721	3.727364
H	1.382360	-0.163594	3.352140
H	-2.633777	-4.118957	1.948829

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	1.341829
N1	C17	1.373870
N1	C15	1.351116
N2	C13	1.317921
N2	C17	1.326995
N3	H44	1.000834
N3	C15	1.342490
N3	H43	1.005830
N4	C20	1.319410
N5	C20	1.337122
N5	C17	1.322631
C6	H21	1.095776
C6	H22	1.094479
C6	C7	1.528352
C6	C8	1.524970
C7	C9	1.536614
C7	H23	1.093481
C7	H24	1.095532
C8	H25	1.091149
C8	H26	1.095795
C8	C10	1.522780
C9	H27	1.096726
C9	H28	1.090214
C9	C11	1.505763
C10	H29	1.094645
C10	H30	1.096062
C10	C12	1.524242
C11	C13	1.417643
C11	C15	1.386435
C12	H31	1.095659
C12	H32	1.094292
C12	C14	1.525660
C13	C16	1.504806
C14	C18	1.523197
C14	H34	1.094361
C14	H33	1.092916
C16	H36	1.089497
C16	C19	1.528047
C16	H35	1.091433
C18	H39	1.090467
C18	H37	1.090188
C18	H38	1.091693
C19	H42	1.090825
C19	H41	1.089358
C19	H40	1.089883
C20	H45	1.079589

Total SCF energy

	Value	Units
Total Energy	-860.50882309	Eh
Nuclear Repulsion	1612.93951567	Eh
Electronic Energy	-2473.44833876	Eh
One Electron Energy	-4367.65833408	Eh
Two Electron Energy	1894.20999532	Eh
Potential Energy	-1717.10702670	Eh
Kinetic Energy	856.59820361	Eh
Virial Ratio	2.00456529
Dispersion correction	-0.020903845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.78540	-2.46343	1.32197
y	34.38521	-32.81984	1.56537
z	-14.35133	15.53630	1.18497
μ [Debye]			6.01614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50882309	Eh
Final Single Point Energy	-860.52972694
Nuclear Repulsion	1612.93951567	Eh
Dispersion correction	-0.020903845	Eh

Report data

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