ametoctradin_CONF432_gas

Title:	ametoctradin_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423592
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_CONF432_gas
N	-0.067828	-2.699899	1.712851
N	-0.226041	-2.807757	-0.635254
N	0.747655	-0.946126	2.935228
N	-0.355343	-3.442540	2.792638
N	-0.934795	-4.527738	0.893236
C	0.976889	2.989916	0.522618
C	0.326281	1.613216	0.555215
C	-0.002500	4.147400	0.701449
C	1.346424	0.480677	0.423601
C	-1.105745	4.235928	-0.350992
C	0.732845	-0.889772	0.489916
C	-0.596329	4.355669	-1.781754
C	0.328876	-1.612685	-0.659291
C	-1.713246	4.557257	-2.798096
C	0.496989	-1.472899	1.724803
C	0.562281	-1.052522	-2.035899
C	-0.418549	-3.356901	0.557526
C	-1.201497	4.679448	-4.225777
C	1.938973	-1.443572	-2.570579
C	-0.869463	-4.518546	2.228650
H	1.528721	3.108733	-0.415066
H	1.731785	3.047769	1.313843
H	-0.241907	1.493443	1.483685
H	-0.406319	1.517989	-0.251326
H	-0.463185	4.074736	1.691459
H	0.562177	5.084660	0.701922
H	2.115313	0.589947	1.198474
H	1.896690	0.600236	-0.511187
H	-1.771629	3.370726	-0.273996
H	-1.730434	5.104546	-0.122068
H	-0.028338	3.459814	-2.054746
H	0.111122	5.190111	-1.848142
H	-2.284036	5.453127	-2.536065
H	-2.418085	3.722895	-2.731626
H	0.447612	0.033062	-2.047615
H	-0.207827	-1.460602	-2.690032
H	-0.519954	5.525044	-4.331228
H	-0.659751	3.782638	-4.530869
H	-2.017822	4.825913	-4.933224
H	2.041621	-2.527632	-2.599555
H	2.744400	-1.050194	-1.948653
H	2.084259	-1.064149	-3.581906
H	0.636466	-1.534100	3.744155
H	1.292030	-0.109778	3.020821
H	-1.214429	-5.343172	2.834069

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	1.341686
N1	C17	1.374566
N1	C15	1.350811
N2	C17	1.327156
N2	C13	1.317842
N3	H44	1.001573
N3	C15	1.343671
N3	H43	1.006200
N4	C20	1.319163
N5	C20	1.337043
N5	C17	1.322902
C6	C7	1.523042
C6	H21	1.094480
C6	H22	1.095104
C6	C8	1.526746
C7	C9	1.529921
C7	H24	1.093746
C7	H23	1.095098
C8	H26	1.094220
C8	H25	1.094363
C8	C10	1.527291
C9	H28	1.091291
C9	H27	1.097068
C9	C11	1.502999
C10	C12	1.523457
C10	H30	1.094139
C10	H29	1.094488
C11	C13	1.416500
C11	C15	1.385861
C12	H31	1.095306
C12	C14	1.523513
C12	H32	1.095987
C13	C16	1.504430
C14	H34	1.094247
C14	H33	1.094095
C14	C18	1.521542
C16	H35	1.091686
C16	C19	1.527771
C16	H36	1.089718
C18	H37	1.091171
C18	H38	1.091255
C18	H39	1.090101
C19	H40	1.089294
C19	H41	1.090986
C19	H42	1.089886
C20	H45	1.079603

Total SCF energy

	Value	Units
Total Energy	-860.51263528	Eh
Nuclear Repulsion	1561.32399097	Eh
Electronic Energy	-2421.83662626	Eh
One Electron Energy	-4264.20469530	Eh
Two Electron Energy	1842.36806904	Eh
Potential Energy	-1717.11165365	Eh
Kinetic Energy	856.59901837	Eh
Virial Ratio	2.00456879
Dispersion correction	-0.019138290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92408	-1.89167	1.03241
y	44.09405	-41.95055	2.14350
z	-20.01330	20.75314	0.73984
μ [Debye]			6.33302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51263528	Eh
Final Single Point Energy	-860.53177358
Nuclear Repulsion	1561.32399097	Eh
Dispersion correction	-0.019138290	Eh

Report data

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