ametoctradin_CONF693_gas

Title:	ametoctradin_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423554
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_CONF693_gas
N	0.104843	-3.101843	1.732830
N	1.052735	-3.264949	-0.416370
N	-1.113895	-1.339942	2.542659
N	0.002915	-3.817371	2.862961
N	1.226160	-4.927410	1.315726
C	-0.519269	2.566229	0.491548
C	0.051375	1.168633	0.706253
C	-0.430794	3.069506	-0.944943
C	-0.742085	0.063899	-0.001300
C	-0.919119	4.504429	-1.098697
C	-0.213690	-1.318085	0.268485
C	-0.804986	5.029202	-2.525038
C	0.534392	-2.079001	-0.666495
C	-1.358280	6.438676	-2.716628
C	-0.435867	-1.884099	1.514741
C	0.809959	-1.560230	-2.052549
C	0.843729	-3.775158	0.790279
C	-0.607219	7.510535	-1.937567
C	2.005664	-0.611394	-2.097575
C	0.696622	-4.893397	2.542849
H	0.015576	3.264908	1.141680
H	-1.563838	2.592278	0.823020
H	1.088457	1.138369	0.361657
H	0.096388	0.959427	1.778221
H	0.608211	3.000016	-1.286463
H	-1.009990	2.422462	-1.611452
H	-0.751957	0.252828	-1.073913
H	-1.797177	0.132479	0.296847
H	-1.963239	4.569184	-0.772014
H	-0.351171	5.145688	-0.417815
H	-1.331752	4.345870	-3.198511
H	0.244968	5.007320	-2.836939
H	-2.415263	6.453534	-2.433596
H	-1.330133	6.686252	-3.780814
H	-0.071322	-1.070051	-2.471360
H	1.016542	-2.427104	-2.679246
H	-0.692416	7.370447	-0.859650
H	0.455713	7.505583	-2.186297
H	-0.991879	8.505119	-2.163924
H	2.230868	-0.328123	-3.125666
H	2.891387	-1.089681	-1.680507
H	1.824712	0.305797	-1.537152
H	-1.312017	-1.927543	3.335926
H	-1.716469	-0.556007	2.377481
H	0.820705	-5.696688	3.253441

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	C17	1.373939
N1	N4	1.341479
N1	C15	1.350122
N2	C17	1.326649
N2	C13	1.318224
N3	H43	1.006876
N3	C15	1.346270
N3	H44	1.002464
N4	C20	1.319672
N5	C17	1.322888
N5	C20	1.336936
C6	H22	1.096210
C6	C8	1.524671
C6	H21	1.094022
C6	C7	1.524797
C7	H24	1.093119
C7	H23	1.093253
C7	C9	1.533182
C8	H26	1.094700
C8	C10	1.523518
C8	H25	1.095900
C9	C11	1.503950
C9	H27	1.089170
C9	H28	1.098551
C10	H29	1.095948
C10	H30	1.094248
C10	C12	1.524094
C11	C13	1.418734
C11	C15	1.386683
C12	H31	1.094528
C12	C14	1.526256
C12	H32	1.095520
C13	C16	1.505392
C14	C18	1.523125
C14	H34	1.092968
C14	H33	1.094322
C16	H35	1.091941
C16	H36	1.089448
C16	C19	1.527098
C18	H37	1.090316
C18	H39	1.090137
C18	H38	1.091657
C19	H42	1.089980
C19	H40	1.089922
C19	H41	1.089591
C20	H45	1.079636

Total SCF energy

	Value	Units
Total Energy	-860.51121970	Eh
Nuclear Repulsion	1535.54316024	Eh
Electronic Energy	-2396.05437994	Eh
One Electron Energy	-4212.60828653	Eh
Two Electron Energy	1816.55390660	Eh
Potential Energy	-1717.10809562	Eh
Kinetic Energy	856.59687592	Eh
Virial Ratio	2.00456965
Dispersion correction	-0.019098548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51493	4.23337	-1.28156
y	53.18873	-51.04628	2.14245
z	-19.32360	19.54635	0.22275
μ [Debye]			6.37080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5112197	Eh
Final Single Point Energy	-860.53031825
Nuclear Repulsion	1535.54316024	Eh
Dispersion correction	-0.019098548	Eh

Report data

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