ametoctradin_CONF431_gas

Title:	ametoctradin_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423593
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_CONF431_gas
N	0.444598	-2.939113	1.798534
N	-0.481848	-3.005666	-0.367439
N	1.236132	-1.080304	2.876666
N	0.715180	-3.765018	2.820284
N	-0.201350	-4.900394	1.090699
C	-0.518540	2.856622	0.941966
C	-0.668663	1.346637	1.100454
C	-0.642750	3.338769	-0.499385
C	0.503419	0.546908	0.523406
C	-0.502168	4.850393	-0.634935
C	0.307726	-0.939927	0.618075
C	-0.729833	5.375971	-2.049585
C	-0.278477	-1.704974	-0.420217
C	0.271872	4.868538	-3.081249
C	0.666543	-1.606679	1.777918
C	-0.676009	-1.052464	-1.716364
C	-0.115413	-3.625796	0.747311
C	0.064555	5.491530	-4.454432
C	0.489618	-1.014242	-2.703802
C	0.305407	-4.918401	2.327764
H	0.446065	3.176086	1.352260
H	-1.280673	3.355027	1.547887
H	-0.787502	1.098492	2.159909
H	-1.595569	1.018316	0.620302
H	0.108671	2.846169	-1.122236
H	-1.615401	3.028039	-0.897351
H	1.430072	0.840226	1.030100
H	0.666899	0.828322	-0.516722
H	-1.213524	5.335139	0.040990
H	0.492630	5.153521	-0.290739
H	-0.691869	6.469491	-2.029186
H	-1.744288	5.119004	-2.373764
H	0.202321	3.781139	-3.168749
H	1.288018	5.079461	-2.732704
H	-1.060745	-0.044069	-1.550282
H	-1.489908	-1.638551	-2.142127
H	0.784575	5.112635	-5.179938
H	-0.933684	5.275913	-4.839045
H	0.173597	6.576550	-4.418224
H	0.183062	-0.563928	-3.647778
H	0.845856	-2.022498	-2.910997
H	1.331741	-0.437960	-2.317863
H	1.352908	-1.674122	3.680438
H	1.248596	-0.088224	3.012209
H	0.383986	-5.822961	2.911673

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	1.341382
N1	C15	1.350950
N1	C17	1.374851
N2	C17	1.327216
N2	C13	1.317553
N3	H43	1.006134
N3	C15	1.344898
N3	H44	1.001374
N4	C20	1.319387
N5	C17	1.322838
N5	C20	1.336958
C6	C8	1.524922
C6	H22	1.093798
C6	C7	1.525683
C6	H21	1.095838
C7	H23	1.094597
C7	H24	1.094301
C7	C9	1.531773
C8	H26	1.095892
C8	C10	1.524186
C8	H25	1.093267
C9	H27	1.096111
C9	H28	1.089856
C9	C11	1.502643
C10	H29	1.094477
C10	C12	1.526204
C10	H30	1.095436
C11	C15	1.385115
C11	C13	1.416680
C12	H31	1.094369
C12	H32	1.095556
C12	C14	1.524871
C13	C16	1.504592
C14	H33	1.093129
C14	H34	1.094772
C14	C18	1.522081
C16	H35	1.092001
C16	H36	1.089589
C16	C19	1.528130
C18	H39	1.091086
C18	H38	1.091283
C18	H37	1.090114
C19	H42	1.090973
C19	H41	1.089227
C19	H40	1.089885
C20	H45	1.079515

Total SCF energy

	Value	Units
Total Energy	-860.51227814	Eh
Nuclear Repulsion	1548.58899530	Eh
Electronic Energy	-2409.10127344	Eh
One Electron Energy	-4238.68536689	Eh
Two Electron Energy	1829.58409345	Eh
Potential Energy	-1717.11133997	Eh
Kinetic Energy	856.59906183	Eh
Virial Ratio	2.00456832
Dispersion correction	-0.019102253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73296	2.21344	0.48049
y	48.65336	-46.26976	2.38360
z	-22.33359	22.99497	0.66138
μ [Debye]			6.40504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51227814	Eh
Final Single Point Energy	-860.53138039
Nuclear Repulsion	1548.5889953	Eh
Dispersion correction	-0.019102253	Eh

Report data

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