ametoctradin_CONF137_gas

Title:	ametoctradin_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423674
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_CONF137_gas
N	-0.837381	-1.669576	-0.968120
N	0.287030	-1.951759	1.080555
N	-0.087863	-0.465852	-2.766277
N	-1.986057	-2.025069	-1.562307
N	-1.884130	-2.842134	0.545251
C	1.612923	2.308408	0.126691
C	1.874749	1.739163	-1.263196
C	0.848214	3.629560	0.129290
C	2.314600	0.267855	-1.244388
C	-0.560480	3.550810	-0.466601
C	1.243170	-0.652467	-0.722000
C	-1.430393	2.418435	0.074599
C	1.261015	-1.225503	0.578224
C	-1.656723	2.453425	1.581081
C	0.138710	-0.911717	-1.515953
C	2.462590	-1.025073	1.468097
C	-0.771939	-2.166992	0.309490
C	-2.517821	1.296890	2.067987
C	2.342987	-1.662329	2.841498
C	-2.562590	-2.720781	-0.600941
H	2.567549	2.445599	0.643945
H	1.054346	1.579918	0.720878
H	0.973488	1.834815	-1.873753
H	2.641113	2.337663	-1.764493
H	0.787227	3.989103	1.159781
H	1.420088	4.388892	-0.413107
H	3.221762	0.168570	-0.648141
H	2.616299	-0.035456	-2.254173
H	-1.062698	4.507195	-0.292226
H	-0.497176	3.452546	-1.554041
H	-0.995871	1.451252	-0.199977
H	-2.400528	2.451244	-0.430525
H	-2.123025	3.405339	1.854567
H	-0.697785	2.428788	2.106580
H	2.653350	0.046297	1.576441
H	3.343737	-1.421535	0.952584
H	-2.046438	0.334664	1.859548
H	-2.687544	1.348875	3.143491
H	-3.493952	1.295146	1.579990
H	2.197166	-2.738286	2.774204
H	1.499032	-1.257814	3.396880
H	3.250345	-1.475006	3.415724
H	-0.875541	-0.848164	-3.263642
H	0.672363	-0.095741	-3.304994
H	-3.535287	-3.164128	-0.752140

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	1.351749
N1	N4	1.341227
N1	C17	1.372586
N2	C13	1.314698
N2	C17	1.327510
N3	C15	1.346641
N3	H43	1.006961
N3	H44	1.002568
N4	C20	1.319329
N5	C17	1.322259
N5	C20	1.337457
C6	H22	1.093510
C6	H21	1.094387
C6	C8	1.526509
C6	C7	1.524591
C7	H24	1.093990
C7	C9	1.535764
C7	H23	1.092795
C8	H25	1.093116
C8	H26	1.094449
C8	C10	1.531570
C9	H27	1.090097
C9	H28	1.096670
C9	C11	1.505936
C10	C12	1.527062
C10	H30	1.093704
C10	H29	1.094213
C11	C13	1.421011
C11	C15	1.384704
C12	C14	1.523791
C12	H31	1.095283
C12	H32	1.094253
C13	C16	1.508585
C14	C18	1.521887
C14	H34	1.093763
C14	H33	1.094702
C16	C19	1.518759
C16	H35	1.093600
C16	H36	1.095151
C18	H38	1.090054
C18	H37	1.091571
C18	H39	1.091318
C19	H42	1.090011
C19	H41	1.088275
C19	H40	1.087877
C20	H45	1.079610

Total SCF energy

	Value	Units
Total Energy	-860.50951036	Eh
Nuclear Repulsion	1685.23767196	Eh
Electronic Energy	-2545.74718232	Eh
One Electron Energy	-4512.42869101	Eh
Two Electron Energy	1966.68150869	Eh
Potential Energy	-1717.10537752	Eh
Kinetic Energy	856.59586716	Eh
Virial Ratio	2.00456883
Dispersion correction	-0.023795672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87828	-6.67062	1.20766
y	25.69347	-24.47374	1.21973
z	8.10615	-9.63789	-1.53174
μ [Debye]			5.84747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50951036	Eh
Final Single Point Energy	-860.53330603
Nuclear Repulsion	1685.23767196	Eh
Dispersion correction	-0.023795672	Eh

Report data

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