ametoctradin_CONF1819_gas

Title:	ametoctradin_CONF1819_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423634
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_CONF1819_gas
N	-0.437020	-1.938963	1.489751
N	0.203333	-2.258412	-0.753493
N	0.521215	-0.495935	2.985776
N	-1.343329	-2.391516	2.368208
N	-1.587792	-3.412886	0.364586
C	0.791865	2.408901	1.118115
C	1.946333	1.795916	0.336724
C	0.235572	3.691577	0.503413
C	2.376221	0.410536	0.833452
C	-0.306507	3.541665	-0.918837
C	1.320131	-0.650650	0.672601
C	-1.341533	2.433062	-1.079577
C	1.124192	-1.342148	-0.554753
C	-1.907035	2.309233	-2.492328
C	0.492364	-0.985338	1.730282
C	2.031588	-1.048606	-1.723117
C	-0.585215	-2.556232	0.272547
C	-2.727836	3.509726	-2.944118
C	1.667571	-1.774196	-3.006496
C	-1.995970	-3.268476	1.630153
H	1.124434	2.627667	2.139696
H	-0.019809	1.682458	1.209402
H	1.672067	1.716008	-0.717540
H	2.807170	2.470457	0.370983
H	-0.564564	4.064420	1.149668
H	1.010063	4.464519	0.508716
H	2.692285	0.476679	1.879684
H	3.278248	0.108032	0.297709
H	-0.740320	4.500240	-1.214881
H	0.516752	3.367684	-1.619315
H	-2.162972	2.594984	-0.372018
H	-0.896390	1.471562	-0.806203
H	-2.529446	1.412545	-2.541223
H	-1.085618	2.139937	-3.195526
H	3.056966	-1.303997	-1.433364
H	2.049545	0.028872	-1.906068
H	-3.162949	3.340538	-3.929194
H	-3.548950	3.706849	-2.252503
H	-2.127748	4.417787	-3.009396
H	0.664522	-1.514730	-3.340354
H	1.695687	-2.854175	-2.879876
H	2.369745	-1.502862	-3.794925
H	-0.233970	-0.757843	3.598206
H	0.972999	0.381453	3.160919
H	-2.817221	-3.832575	2.045719

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	1.340853
N1	C17	1.372796
N1	C15	1.353148
N2	C17	1.327879
N2	C13	1.314161
N3	C15	1.347818
N3	H44	1.002294
N3	H43	1.006961
N4	C20	1.318986
N5	C17	1.321926
N5	C20	1.337581
C6	C8	1.527278
C6	H21	1.096398
C6	C7	1.522865
C6	H22	1.093100
C7	C9	1.533238
C7	H23	1.092282
C7	H24	1.094175
C8	H26	1.094214
C8	H25	1.094018
C8	C10	1.529418
C9	H28	1.091871
C9	H27	1.094930
C9	C11	1.505761
C10	H29	1.093024
C10	C12	1.525161
C10	H30	1.094849
C11	C13	1.422308
C11	C15	1.384162
C12	H31	1.096185
C12	C14	1.526759
C12	H32	1.094243
C13	C16	1.508181
C14	H34	1.094475
C14	C18	1.522830
C14	H33	1.092628
C16	H35	1.095710
C16	H36	1.093047
C16	C19	1.518569
C18	H39	1.090386
C18	H38	1.091520
C18	H37	1.090102
C19	H41	1.087740
C19	H40	1.088527
C19	H42	1.090087
C20	H45	1.079517

Total SCF energy

	Value	Units
Total Energy	-860.50993943	Eh
Nuclear Repulsion	1633.86248059	Eh
Electronic Energy	-2494.37242002	Eh
One Electron Energy	-4409.43089393	Eh
Two Electron Energy	1915.05847391	Eh
Potential Energy	-1717.10807206	Eh
Kinetic Energy	856.59813263	Eh
Virial Ratio	2.00456668
Dispersion correction	-0.021340926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37208	-2.31113	1.06095
y	32.09987	-30.26418	1.83569
z	-16.10703	17.01858	0.91156
μ [Debye]			5.86617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50993943	Eh
Final Single Point Energy	-860.53128035
Nuclear Repulsion	1633.86248059	Eh
Dispersion correction	-0.021340926	Eh

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