dodine_CONF389_gas

Title:	dodine_CONF389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401994
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF389_gas
N	-3.336016	3.181285	0.242659
N	-4.516765	5.184996	0.730074
N	-5.616344	3.170551	0.555478
C	0.930309	-1.376326	0.382735
C	0.644531	-2.453616	-0.657566
C	-0.092557	-0.247521	0.360020
C	1.610023	-3.634945	-0.626438
C	0.158764	0.815411	1.423847
C	3.041191	-3.288537	-1.019772
C	-0.910806	1.903541	1.477773
C	3.962572	-4.500993	-1.043253
C	-0.933586	2.817040	0.259583
C	5.393160	-4.164237	-1.443258
C	-2.059455	3.841118	0.307997
C	6.306113	-5.381293	-1.462127
C	-4.397380	3.828498	0.495005
H	1.929364	-0.956981	0.228478
H	0.946555	-1.833739	1.378555
H	0.651563	-2.005636	-1.657343
H	-0.373723	-2.824857	-0.505115
H	-1.096276	-0.663187	0.501335
H	-0.096424	0.208582	-0.634474
H	1.239493	-4.413056	-1.301342
H	1.605730	-4.081064	0.374239
H	0.216488	0.325812	2.401280
H	1.141872	1.271506	1.260974
H	3.038973	-2.814895	-2.007942
H	3.450678	-2.543437	-0.330785
H	-1.896181	1.444451	1.595448
H	-0.751435	2.516174	2.371693
H	3.560969	-5.251126	-1.733554
H	3.964434	-4.974635	-0.055337
H	-1.050901	2.231761	-0.655513
H	0.024460	3.340802	0.176364
H	5.794911	-3.415765	-0.753479
H	5.391510	-3.691933	-2.430309
H	-1.937575	4.445312	1.224485
H	-1.931455	4.537332	-0.533094
H	5.951771	-6.130887	-2.171667
H	7.324630	-5.115693	-1.746416
H	6.351905	-5.856563	-0.480903
H	-5.231586	5.448505	1.387656
H	-3.655489	5.684095	0.870516
H	-6.368144	3.637321	0.071916
H	-5.524847	2.209704	0.266857

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	C16	1.268486
N1	C14	1.438491
N2	C16	1.381882
N2	H43	1.005296
N2	H42	1.006390
N3	C16	1.386515
N3	H44	1.008419
N3	H45	1.007423
C4	H18	1.095969
C4	H17	1.094421
C4	C5	1.524614
C4	C6	1.523474
C5	C7	1.526002
C5	H19	1.095577
C5	H20	1.094487
C6	C8	1.524701
C6	H21	1.095536
C6	H22	1.094104
C7	C9	1.524123
C7	H24	1.095625
C7	H23	1.094644
C8	H25	1.094721
C8	C10	1.526733
C8	H26	1.095925
C9	H28	1.094329
C9	H27	1.095820
C9	C11	1.523005
C10	H30	1.095359
C10	H29	1.093423
C10	C12	1.522822
C11	C13	1.523152
C11	H32	1.095590
C11	H31	1.095673
C12	H33	1.092573
C12	C14	1.522715
C12	H34	1.095036
C13	H36	1.094232
C13	C15	1.521534
C13	H35	1.094262
C14	H38	1.099333
C14	H37	1.104471
C15	H39	1.091282
C15	H40	1.090294
C15	H41	1.091228

Total SCF energy

	Value	Units
Total Energy	-677.20585250	Eh
Nuclear Repulsion	1049.44919019	Eh
Electronic Energy	-1726.65504269	Eh
One Electron Energy	-2997.05892785	Eh
Two Electron Energy	1270.40388516	Eh
Potential Energy	-1351.03692183	Eh
Kinetic Energy	673.83106933	Eh
Virial Ratio	2.00500835
Dispersion correction	-0.015163758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.41393	-22.04606	-0.63214
y	-18.00962	18.85596	0.84634
z	-2.69248	2.84889	0.15641
μ [Debye]			2.71432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2058525	Eh
Final Single Point Energy	-677.22101626
Nuclear Repulsion	1049.44919019	Eh
Dispersion correction	-0.015163758	Eh

Report data

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